C1, C3 (talks & posters)
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2022 - 2024
Invited talk
New avenues in modeling nanoporous materials and their applications at crossroads of quantum mechanics, statistical physics and machine learning , , Seminar at iit Atomistic Simulations , Genova, Italy , Thu, 21/11/2024 Invited talk
Challenges and opportunities in modeling functional nanostructured materials for future technologies , , ISCC Day , Utrecht, The Netherlands , Fri, 15/11/2024 Invited talk
Modeling functional nanostructured materials for future technologies at the intersection of quantum mechanics, statistical physics and machine learning , , Vereniging voor Natuurkundigen (VVN), Ghent University , Ghent, Belgium , Thu, 07/11/2024 Invited talk
MOFs under "pressure" , , Training School “MOF Computational Tools and Machine Learning” , Istanbul, Türkiye , Mon, 14/10/2024 to Tue, 15/10/2024 Invited talk
Investigating cooperative and correlated multiscale phenomena in reticular materials through the micromechanical model: MicMec , , CECAM Flagship Workshop , Montpellier, France , Wed, 25/09/2024 to Fri, 27/09/2024 Invited talk
Machine Learning Potentials for nanostructured materials and their applications , , Workshop: A TimeWarp in Digital Chemical Discoveries , Leiden, Netherlands , Mon, 02/09/2024 to Fri, 06/09/2024 Invited talk
Accurate rare events sampling with fine-tuned graph neural networks , , Workshop: A TimeWarp in Digital Chemical Discoveries , Leiden, Netherlands , Mon, 02/09/2024 to Fri, 06/09/2024 Keynote
A dynamics view on zeolite catalysis at operating conditions bridging length and time scales , , 18th International Congress on Catalysis (ICC18) , Lyon, France , Sun, 14/07/2024 to Fri, 19/07/2024 Plenary
Operando modelling of functional nanostructured materials for future technologies , , Doctoral Workshop - PhD in Chemistry - Universitat Autònoma de Barcelona (UAB) , Barcelona, Spain , Mon, 10/06/2024 Invited talk
New Frontiers in Modeling Complex Catalytic Cycles at Operating Conditions Bridging Length and Time Scales , , ICIQ Seminar Programme , Tarragona (Spain) , Fri, 19/04/2024 Invited talk
From quantum mechanics to machine learning : Bridging length and time scales in modeling nanoporous materials at operating conditions , , Seminar Trinity College Dublin , Dublin, Ireland , Fri, 15/03/2024 Honorary lectureship
New Frontiers in Modeling Nanoporous Materials for Catalysis, Diffusion and Adsorption , , The Dr. Karl Wamsler Innovation Award Symposium 2023 – Advancing Catalysis Science , Garching bei München (Germany) , Thu, 09/11/2023 Invited talk
Challenges in modelling realistic metal-organic frameworks at operating conditions , , Nobel Symposium NS193: Metal-organic frameworks – Fundamental science enabling transformative materials , Karlskoga, Sweden , Tue, 19/09/2023 to Fri, 22/09/2023 Invited talk
Operando modelling of functional nanostructured materials for future technologies , , One-day symposium - sorption, transport and catalysis in metal-organic frameworks , Uppsala, Sweden , Mon, 18/09/2023 Invited talk
Resolving Complex Catalytic Cycles with Modeling Techniques Bridging Length and Time Scales , , Gordon Research Conference - Expanding the Horizons of Porous Materials Design and Applications , Andover, United States , Sun, 06/08/2023 to Fri, 11/08/2023 Invited talk
On the challenges of simulating accurate adsorption properties and their data management , , "Digital Adsorption Data Space" - A IUPAC Task Force Symposium , Online , Tue, 30/05/2023 Honorary lectureship
Hassel lecture 2023 - From quantum mechanics to machine learning: Bridging length and time scales in modeling nanoporous materials at operating conditions , , University of Oslo , Oslo (Norway) , Fri, 26/05/2023 Honorary lectureship
Hassel lecture 2023 - Operando modelling functional nanostructured materials for sustainable chemistry, nanosensing and clean energy , , University of Oslo , Oslo (Norway) , Thu, 25/05/2023 Invited talk
How to efficiently simulate adsorption at ab initio accuracy? , , 2023 French MOFs, COFs and Porous Polymers conference , Paris, France , Tue, 23/05/2023 to Wed, 24/05/2023 Invited talk
Resolving complex catalytic cycles with modeling techniques bridging length and time scales , , Solvay Workshop "New ways to do chemistry Emerging technologies for synthetic methodology" , Brussels (Belgium) , Mon, 24/04/2023 to Wed, 26/04/2023 Invited talk
Challenges in modeling spatiotemporal phenomena in metal-organic frameworks , , Dynamic Materials , Crystals and Phenomena Conference (DynaMIC23) , Fribourg (Switzerland) , Wed, 22/03/2023 to Fri, 24/03/2023 Invited talk
Physical constraints on polarization and charge transport in machine-learning potentials. , , Designing The Future: Electro-, Photo- And Thermo-Chemical Water Splitting , Brussels (Belgium) , Mon, 20/02/2023 to Wed, 22/02/2023 Invited talk
Operando modeling of realistic functional nanoporous materials for sustainable chemistry, nanosensing and clean energy , , Colloquium at l’école nationale supérieure de chimie de Paris - PSL , Paris (France) , Wed, 08/02/2023 Keynote
Computational microscopy of substrate binding in lipid transporters , , 2nd Molecular modelling and simulation workshop , Frankfurt, Germany , Thu, 15/12/2022 Keynote
Modeling Dynamic Processes in Realistic Nanostructured Materials at Operating Conditions. , , Annual Meeting of the Quantum and Computational Chemistry Chapter of the Norwegian Chemical Society (NKS) , Bergen, Norway , Mon, 28/11/2022 to Tue, 29/11/2022 Invited talk
Computational microscopy of membrane proteins: methods and tools , , EMBO workshop: Membrane Protein Expression, Purification and Characterization (mPEPC2) , Hamburg, Germany , Mon, 05/09/2022 to Mon, 12/09/2022 Invited talk
Towards modeling spatiotemporal processesin metal-organic frameworks , , MOF2022 , Dresden, Germany , Sun, 04/09/2022 to Wed, 07/09/2022 Invited talk
Testing the hell out of DFT codes with virtual oxides , , https://www.dft2022.be/ , Brussels, Belgium , Sun, 28/08/2022 to Fri, 02/09/2022 Invited talk
Modelling realistic nanoporous materials at operating conditions , , 5th Annual UK Porous Materials Conference , University of Strathclyde, Glasgow , Mon, 13/06/2022 to Tue, 14/06/2022 Invited talk
Molecular dynamics of substrate recognition and transport in lipid transporters , , 2nd International Transmembrane Transporter Society Meeting , Copenhagen, Denmark , Tue, 07/06/2022 to Fri, 10/06/2022 Invited talk
Modelling realistic nanoporous materials at operating conditions , , Supercomputer modelling of advanced materials , London, United Kingdom , Mon, 06/06/2022 to Tue, 07/06/2022 Invited talk
A molecular modeling perspective on the C1 chemistry for light olefin and aromatics formation over zeolites , , Nordco2 consortium , Online , Thu, 02/06/2022 Invited talk
Computationally understanding and designing functional materials for energy applications: From nanoscale to realistic mesoscale models , , CChESMate 1st Meeting: Climate Change and Energy Solutions through Materials Science , Lille, France , Thu, 28/04/2022 to Fri, 29/04/2022 Invited talk
Round-table discussion on the impact of crystal size and morphology on framework materials , , Online Symposium The Influence of Crystal Size & Morphology on Framework Materials , Online , Thu, 10/02/2022 Invited talk
Harder, better, faster, stronger: Challenges and milestones in the computer-guided design of functional nanostructured materials , , SMMEG Seminar Series , Oxford, United Kingdom (virtual meeting) , Mon, 07/02/2022 2021
Invited talk
Operando modeling of realistic functional nanoporous materials , , IMX Seminar - Fall Series , Lausanne, Switzerland , Mon, 27/09/2021 to Mon, 13/12/2021 Invited talk
Operando modeling of realistic functional nanoporous materials , , ISIS Conference , Strasbourg, France , Mon, 13/09/2021 Invited talk
Harder, better, faster, stronger: Designing hydrophobic cage network materials for efficient high-rate shock absorption , , FOR2433 meeting , Online , Thu, 08/07/2021 Invited talk
Towards modeling spatiotemporal processes within nanoporous materials , , Federation of European Zeolite Associations Conference (FEZA 2021) , virtual , Mon, 05/07/2021 to Fri, 09/07/2021 Invited talk
Operando modeling of zeolite catalyzed processes using first principle molecular dynamics approaches , , International Conference on Theoretical Aspects of Catalysis , Online Scientific Meeting , Mon, 14/06/2021 to Wed, 30/06/2021 Invited talk
How the nature, transport and reactivity of confined hydrocarbons affects the lifetime and selectivity of methanol conversion catalysts , , ACS Spring 2021 , Live Speaker Presentation , Mon, 05/04/2021 to Fri, 30/04/2021 Invited talk
Methane adsorption in DUT-49: an exploration of the osmotic landscape , , Inorganic chemistry group , Dresden, Germany , Thu, 01/04/2021 2020
Invited talk
Ruling the free world - and other things computational chemistry can help you with , , JungChemikerForum Dortmund, Gesellschaft Deutscher Chemiker , online , Mon, 07/12/2020 Invited talk
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations , , Cooperative phenomena in framework materials: Faraday Discussion , UK (online) , Tue, 13/10/2020 to Fri, 16/10/2020 2019
Invited talk
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , , FlexMOF Symposium 2019 , Dresden, Germany , Tue, 03/12/2019 to Thu, 05/12/2019 Invited talk
Molecular modeling at the Center for Molecular Modeling , , DSM , The Netherlands , Fri, 29/11/2019 Invited talk
Molecular modeling at operating conditions within zeolite catalysis , , Nankai University , Tianjin, China , Fri, 22/11/2019 Invited talk
Molecular modeling at operating conditions within zeolite catalysis , , State Key Laboratory of Coal Conversion (SKLCC) , Taiyuan, Shanxi, China , Tue, 19/11/2019 Invited talk
Operando modelling of the dynamic behaviour of Metal Organic Frameworks , , A Nature Conference: Physical Properties of Metal-Organic Frameworks , Tianjin, China , Tue, 19/11/2019 to Thu, 21/11/2019 Invited talk
Towards a molecular understanding of the flexible behavior of Metal-Organic Frameworks , , Technical University Dresden , Dresden, Germany , Tue, 12/11/2019 Plenary
A molecular-level perspective into the properties and dynamic behavior of metal-organic frameworks , , EuroMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019 Invited talk
Solvay conference in Chemistry : Operando modeling of functional nanoporous materials , , 25th Solvay Conference on Chemistry - Computational Modeling: From Chemistry to Materials to Biology , Solvay, Brussels , Wed, 16/10/2019 to Sat, 19/10/2019 Invited talk
Molecular modeling at operating conditions for zeolite catalyzed hydrocarbon conversions , , 2019 IUPAC World Chemistry Congress , Paris, France , Tue, 09/07/2019 Plenary
Unraveling the nature of reactive intermediates and prevailing pathways within zeolite catalysis by first principle molecular modeling , , UK Catalysis Hub Spring Conference 2019 , Oxford, United Kingdom , Thu, 02/05/2019 to Fri, 03/05/2019 Invited talk
Unraveling the Thermodynamic Conditions for Negative Gas Adsorption in Soft Porous Crystals , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019 Honorary lectureship
Unraveling complex chemical and physical transformations in nanoporous materials at operating conditions , , Moscowitz Memorial Lectureship in Chemistry , Minneapolis, MN, USA , Tue, 05/02/2019 2018
Invited talk
The road to accuracy: machine-learning-accelerated silicon ab initio simulations , , Si forum 2018 , Okayama, Japan , Mon, 19/11/2018 to Wed, 21/11/2018 Invited talk
Molecular modeling within zeolite catalysis: Examples from the Methanol-to-Olefin process and olefin cracking , , UOP , Des Plaines,IL, USA , Wed, 07/11/2018 Invited talk
Challenges in zeolite catalysis from an operando theoretical perspective , , Delft University of Technology , Delft, The Netherlands , Tue, 06/11/2018 Invited talk
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , , Nothwestern University, Center for Catalysis and Surfance Science , Evanston, Illinois, USA , Mon, 05/11/2018 Honorary lectureship
Modeling nanoporous materials at the nanoscale , , Eindhoven University of Technology , Eindhoven, The Netherlands , Thu, 13/09/2018 Honorary lectureship
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , , Eindhoven University of Technology , Eindhoven, The Netherlands , Wed, 12/09/2018 Honorary lectureship
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , , Twente University , Twente, The Netherlands , Tue, 11/09/2018 Honorary lectureship
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , , Utrecht University , Utrecht, The Netherlands , Thu, 06/09/2018 Honorary lectureship
Modeling nanoporous materials at the nanoscale , , Utrecht University , Utrecht, The Netherlands , Wed, 05/09/2018 Invited talk
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , CECAM workshop: Multi-scale modelling of flexible and disordered porous materials , Paris, France , Mon, 11/06/2018 to Wed, 13/06/2018 Invited talk
First principle MD silumatons for complex chemical transformations in nanoporous materials , , Symposium: Chemical Bonding in the 21st Century - A one day symposium in honor of Professor Roald Hoffmann , Brussels, Belgium , Mon, 28/05/2018 Invited talk
Challenges in the methanol-to-olefins process from an operando theoretical perspective , , Lecture at Institute of Catalysis Research and Technology (IKFT) , Karlsruhe, Germany , Mon, 07/05/2018 Plenary
Molecular modeling within zeolite catalysis: The methanol-to-olefin process as a case study , , 255th ACS National Meeting & Exposition , New Orleans, USA , Sun, 18/03/2018 to Thu, 22/03/2018 Plenary
Molecular modeling within zeolite catalysis : The Methanol-to-Olefin process as a case study , , NCCC XIX , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018 Invited talk
Speeding up materials discovery and design: from high-throughput screening to machine learning , , MSNANO-18 , Faisalabad, Pakistan , Mon, 19/02/2018 to Tue, 20/02/2018 2017
Invited talk
Six unconvenient truths about DFT uncertainty quantification , , IPAM Workshop ELWS4: Uncertainty Quantification for Stochastic Systems and Applications , Los Angeles, USA , Mon, 13/11/2017 to Fri, 17/11/2017 Keynote
Towards a molecular level understanding of metal-organic frameworks , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017 Keynote
Molecular Modeling in Methanol to Olefins reaction , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017 Invited talk
The Delta project: current status and future directions , , Abidev 2017 , Fréjus, France , Tue, 09/05/2017 to Fri, 12/05/2017 Invited talk
Richardson-Gaudin models and topological superconductivity , , Q-Top: Quantum and Topological Matter meeting , Leiden University, The Netherlands , Fri, 03/02/2017 2016
Invited talk
First priniciples simulations of complex catalytic transformations in nanoporous materials , , UK Catalysis Hub Winter Conference , Harwell Campus, United Kingdom , Tue, 06/12/2016 to Wed, 07/12/2016 Invited talk
Richardson-Gaudin models: What can we learn from (breaking) symmetry? , , Institute of Physics , Amsterdam, The Netherlands , Wed, 23/11/2016 Invited talk
Research at the Center for Molecular Modeling , , ExxonMobil European R&D Days 2016 , Brussels, Belgium , Mon, 14/11/2016 to Thu, 17/11/2016 Invited talk
First principle modeling of catalysis and materials at the nanoscale , , Chemical Research in Flanders Symposium , Blankenberge , Mon, 24/10/2016 to Wed, 26/10/2016 Invited talk
Richardson-Gaudin models: What can we learn from (breaking) symmetry? , , Institut de Recherche en Mathématique et Physique , Louvain-la-Neuve, Belgium , Wed, 12/10/2016 Invited talk
Orthogonal band gap engineering of UiO-66 frameworks through active control of defects , , EMN Meeting 2016 on Active Matter , Las Vegas, NV, USA , Mon, 10/10/2016 to Fri, 14/10/2016 Invited talk
Density-functional theory and experiment: a match made in heaven or in hell? , , EMN Meeting 2016 on Computation and Theory , Las Vegas, NV, USA , Mon, 10/10/2016 to Fri, 14/10/2016 Invited talk
Everything you need to remember about density-functional theory and its reliability , , ViCoM Young Researchers Meeting 2016 , Vienna, Austria , Thu, 22/09/2016 to Fri, 23/09/2016 Invited talk
Molecular level insights into the MTO process from advanced molecular dynamics simulations , , Visit to State Key Laboratory of Coal Conversion , Taiyuan, China , Tue, 12/07/2016 to Fri, 15/07/2016 Plenary
Recent advances in the elucidation of the methanol conversion mechanism: molecular simulations lead the way , , Post-symposium on Catalysis for Syngas and Methanol Conversion (PSCSMC-2016) of the 16th International Congress on Catalysis (ICC) , Beijing, China , Sat, 09/07/2016 to Mon, 11/07/2016 Invited talk
Error overload? Dealing with DFT uncertainty , , visit to the group of Prof. Jörg Neugebauer at MPIE Düsseldorf , Düsseldorf, Germany , Tue, 14/06/2016 Invited talk
First principle modeling of complex chemical transformations in zeolites and metal-organic frameworks , , French Conference on Catalysis (FCCat1) , Frejus, France , Mon, 23/05/2016 to Fri, 27/05/2016 Invited talk
Density matrix embedding theory: accurate reaction paths and a second-quantized formulation for the local density of states , , ACS - Division of Computers in Chemistry , San Diego, USA , Sun, 13/03/2016 to Thu, 17/03/2016 Invited talk
Quality Control: Has Your DFT Code Been Δ-approved? , , 2016 TMS Annual Meeting & Exhibition , Nashville, TN, USA , Sun, 14/02/2016 to Thu, 18/02/2016 2015
Invited talk
Introduction to theoretical methods for calculating structure and properties of framework materials , , DEFNET workshop 1 & 2 - Introduction to porous materials , Heverlee, Belgium , Tue, 01/12/2015 to Wed, 02/12/2015 Invited talk
First-Principle Modeling of Chemical and Physical Transformations in Complex Molecular Environments , , 3rd meeting on Challenges in Computational Homogeneous Catalysis , Stockholm, Sweden , Thu, 03/09/2015 to Fri, 04/09/2015 Invited talk
N-representability conditions on the three-particle density matrix constrained to wave functions of the DOCI class , , Workshop on Quantum Marginals and Numerical Ranges , Guelph, Canada , Mon, 17/08/2015 to Fri, 21/08/2015 Invited talk
The density matrix renormalization group for ab initio quantum chemistry , , Workshop on Quantum Marginals and Numerical Ranges , Guelph, ON, Canada , Mon, 17/08/2015 to Fri, 21/08/2015 Keynote
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights , , CHITEL2015 , Torino, Italy , Sun, 26/07/2015 to Fri, 31/07/2015 Invited talk
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , , Visit group of Prof. Geoffroy Hautier , Louvain-la-Neuve , Tue, 23/06/2015 Invited talk
What can DMRG learn from (post-)Hartree-Fock theory? , , Workshop and Symposium on DMRG Technique for Strongly Correlated Systems in Physics and Chemistry , Natal, Brazil , Mon, 22/06/2015 to Sat, 27/06/2015 Invited talk
Can catalysts be designed using theory? , , Satellite Meeting “Catalysis making the world a better place” , Chicheley Hall, Buckinghamshire , Wed, 10/06/2015 to Thu, 11/06/2015 Invited talk
Can catalysts be designed using theory? , , Satellite Meeting “Catalysis making the world a better place” , Chicheley Hall, Buckinghamshire , Wed, 10/06/2015 to Thu, 11/06/2015 Invited talk
Bringing DFT codes back to the testbench: what did we learn? , , Future Technologies in Automated Simulations - CECAM , Lausanne, Switzerland , Mon, 08/06/2015 to Wed, 10/06/2015 Invited talk
DFT and experiment: a match made in heaven or in hell? , , Abidev2015 , Liège, Belgium , Tue, 28/04/2015 to Thu, 30/04/2015 Invited talk
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials , , UC Berkeley , Berkeley, USA , Thu, 26/02/2015 Invited talk
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials , , Machine Learning for Many-Particle Systems , Los Angeles, CA, USA , Mon, 23/02/2015 to Fri, 27/02/2015 Invited talk
Computational Materials Science: Where Theory meets Experiment , , 39th International Conference and exposition on Advanced Ceramics and Composites , Daytona Beach, Florida, USA , Sun, 25/01/2015 to Fri, 30/01/2015 2014
Invited talk
How to Ensure the Accuracy of Polarizable Force Fields? , , Visit ALGC, Free University of Brussels (VUB) , Brussels, Belgium , Fri, 21/11/2014 Invited talk
Towards simulations of complex chemical conversions in zeolites , , Dutch Zeolite Association “On Hybrids and Zeolites” , Gent , Tue, 07/10/2014 Invited talk
Critical analysis of liquid structure models , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014 Invited talk
Three years of computer experiments about Po and LBE: what did we learn? , , SEARCH/MAXIMA 2014 International Workshop , Karlsruhe, Germany , Fri, 03/10/2014 Invited talk
What can Hartree-Fock theory tell us about the density matrix renormalization group? , , European Seminar on Computational Methods in Quantum Chemistry, 16th edition, 2014 , Houffalize, Belgium , Wed, 10/09/2014 to Sat, 13/09/2014 Invited talk
Het belang van moleculaire modellering bij het ontwerp van chemische processen en nanoporeuze materialen , , Lezing binnen de klasse Natuurwetenschappen van de KVAB ter gelegenheid van inaugeratie als nieuw lid van de academie , België , Sun, 07/09/2014 Invited talk
Ab initio modeling for the design of TCO’s: structural properties , , The future of transparent conducting oxides , Hasselt, Belgium , Tue, 26/08/2014 Invited talk
Segregation-induced embrittlement in RPV steels: assessment by atomistic simulations , , 8th ENEN PhD Event 2014 , Burgos, Spain , Wed, 09/07/2014 to Thu, 10/07/2014 Invited talk
Hyperfine interactions , , 21st WIEN2k workshop , Nantes, France , Wed, 02/07/2014 to Sat, 05/07/2014 Invited talk
Model guided design of nanomaterials for catalysis and adsorption , , 5th International conference on advanced nanomaterials , Aveiro, Portugal , Wed, 02/07/2014 to Fri, 04/07/2014 Invited talk
Hyperfine interactions (and how to calculate them in WIEN2k) , , 21st WIEN2k workshop , Nantes (France) , Wed, 02/07/2014 to Sat, 05/07/2014 Invited talk
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments , , PSI-seminar , Villigen (Switzerland) , Fri, 09/05/2014 Invited talk
Towards applications of Metal-organic Frameworks through model-guided design , , , Ruhr-Universität Bochum, Germany , Fri, 21/02/2014 Invited talk
Unraveling the reaction mechanism of methanol conversion: insights from static models and molecular dynamics simulations , , ACMM Winter Symposium , Amsterdam, The Netherlands , Fri, 07/02/2014 Invited talk
Unraveling the reaction mechanism of methanol conversion: insights from static models and molecular dynamics simulations , , ACMM Winter Symposium , Amsterdam, The Netherlands , Fri, 07/02/2014 Invited talk
How to validate pseudopotentials? Methods of comparison , , (presenting author: K. Lejaeghere), CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?' , Paris, France , Tue, 28/01/2014 to Wed, 29/01/2014 Invited talk
The Delta parameter: which precision has a meaning on physical results? , , (presenting author: S. Cottenier), Pseudopotentials and PAW atomic data: beyond a "black art"? , Paris, France , Tue, 28/01/2014 to Wed, 29/01/2014 Invited talk
The value of HPC for Molecular Modeling applications , , VSC Users Day , Brussels, Internationaal Auditorium , Thu, 16/01/2014 Invited talk
DFT vs. reality: the error budget , , International workshop on computational physics and materials science ("Total energy and force methods") , Lausanne, Switzerland , Thu, 09/01/2014 to Sat, 11/01/2014 2013
Invited talk
DFT-based Thermal Properties: Three Levels of Error Management , , Workshop on Uncertainty Quantification in Materials Modeling , Minneapolis, MN, USA , Mon, 16/12/2013 to Tue, 17/12/2013 Invited talk
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , Visit Guillaume Maurin , Montpellier, France , Tue, 01/10/2013 to Sun, 03/11/2013 Invited talk
Extended Hirshfeld: robust charges & accurate ESPs , , Visit Guillaume Maurin , Montpellier, France , Tue, 01/10/2013 to Thu, 03/10/2013 Invited talk
First principle chemical kinetics of reactions in gas phase, solution and nanoporous materials , , School on Atomistic Simulation Techniques , University of Antwerp , Mon, 23/09/2013 to Tue, 24/09/2013 Invited talk
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , , (presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs , Gaithersburg, MD, USA , Tue, 13/08/2013 to Wed, 14/08/2013 Invited talk
The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics , , 4th Annual Global Congress of Catalysis (GCC-2013) , Dalian, China , Sat, 29/06/2013 to Mon, 01/07/2013 Invited talk
Molecular Modeling in Heterogeneous Catalysis: the Methanol-to-Olefins Process as a Case Study , , Escola Tecnica Superior d'Enginyeria Quimica (ETSEQ) , Tarragona, Spain , Fri, 14/06/2013 Invited talk
Inverse Materials Design for Tungsten Alloys , , (presenting author S. Cottenier) International Workshop on High-throughput Materials Development , Ghent, Belgium , Tue, 11/06/2013 to Wed, 12/06/2013 Invited talk
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , Visit Konstantin Smirnov , Lille, France , Fri, 18/01/2013 2012
Invited talk
Finding candidate materials for the first wall of fusion reactors by an inverse strategy , , (presenting author S. Cottenier) MRS Fall Meeting , Boston, USA , Sun, 25/11/2012 to Fri, 30/11/2012 Invited talk
Computational Materials Science: are you being served? , , OCAS PhD Day 2012 , Gent, Belgium , Tue, 06/11/2012 Invited talk
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , Visit Martin Müser , Jülich, Germany , Mon, 29/10/2012 to Tue, 30/10/2012 Invited talk
Error bars for solid-state density-functional theory predictions , , (presenting author S. Cottenier), 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal , Mon, 01/10/2012 to Fri, 05/10/2012 Invited talk
Model-guided design of Metal-Organic Framework , , Invited seminar at van 't Hoff Institute for Molecular Sciences - University of Amsterdam , Amsterdam , Wed, 26/09/2012 Invited talk
Model-guided design of Metal-organic Frameworks , , Universiteit van Amsterdam , Amsterdam , Wed, 26/09/2012 Invited talk
Ab intio calculation of electric-field gradients: past, present and future , , HFI/NQI 2012 International Conference , Beijing, China , Mon, 10/09/2012 to Fri, 14/09/2012 Invited talk
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , , (presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives , Lausanne, Switzerland , Wed, 05/09/2012 to Fri, 07/09/2012 Invited talk
Error bars on DFT predictions: sense or nonsense? , , (presenting author S. Cottenier), 19th WIEN2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012 Invited talk
Hyperfine interactions -- and how to do it in WIEN2k , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012 Invited talk
Hyperfine Interactions , , School on "Functional Properties at the Atomic Scale" , Vaalbeek, Belgium , Mon, 21/05/2012 to Fri, 25/05/2012 Invited talk
Matrix product states and their uses in quantum chemistry , , Quantum Chemistry in Belgium 10th edition , Brussels, Belgium , Fri, 10/02/2012 Invited talk
First principle chemical kinetics in zeolites: The MTO process as a case study , , Technische Universität Munchen (J. Lercher group) , München, Germany , Tue, 10/01/2012 2011
Invited talk
Computational materials design for electricity generation in the 22nd century , , (presenting author S. Cottenier) 4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials , La Plata (Argentina) , Wed, 02/11/2011 to Fri, 04/11/2011 Invited talk
Nonstandard N-representability constraints and their application to chemical and physical systems , , ACS Fall Meeting, Symposium on Reduced Density Matrices in Quantum Chemistry and Physics , Denver, USA , Sun, 28/08/2011 to Thu, 01/09/2011 Invited talk
Hirshfeld-like partitioning schemes , , McMaster University, Departement of Chemistry, Visit Prof. P. Ayers , Hamilton, Ontario, Canada , Wed, 06/07/2011 Invited talk
Faster Potential Energy Surfaces: The 'art' of Making Force Fields , , McMaster University, Departement of Chemistry, Visit Prof. P. Ayers , Hamilton, Ontario, Canada , Wed, 29/06/2011 Invited talk
Faster Potential Energy Surfaces: The 'art' of Making Force Fields , , , Intel corp., Santa Clara, CA, US , Tue, 14/06/2011 Invited talk
First principle kinetic studies of zeolite catalyzed reactions , , Department of Chemistry, University of Oslo , Oslo, Norway , Mon, 14/02/2011 to Wed, 16/02/2011 Invited talk
Electron penetration into the nucleus and its effect on the quadrupole interaction , , Seminar at the Zernike Institute for Advanced Materials , Rijksuniversiteit Groningen, Groningen, The Netherlands , Fri, 14/01/2011 2010
Invited talk
Calculating EPR properties: accounting for molecular environment and temperature in DFT , , Invited stay at Theoretical and Computational Chemistry Group of Prof. Dr. Martin Kaupp , Technische Universitat Berlin, Germany , Mon, 06/12/2010 to Wed, 08/12/2010 Invited talk
Charge Equilibration in Polarizable Force Fields , , Visit Université P. et M. Curie , Paris, France , Mon, 18/10/2010 to Fri, 22/10/2010 Invited talk
First principle modeling of conjugated polymer formation , , , Boğaziçi University, Bebek, Istanbul, Turkey , Wed, 22/09/2010 Invited talk
Development of Polarizable Force Fields , , Visit Saarbruecken , Saarbruecken, Germany , Tue, 06/04/2010 2009
Invited talk
Gamma'-Fe4N: facts, hypotheses and open questions , , , Seminar at the Leibniz Institute for Solid State and Materials Research, Dresden, Germany , Mon, 21/09/2009 2008
Invited talk
The methanol to olefin process from theoretical perspective , , ESEP European Symposium 2008, Advanced Materials , Exxon Mobil, Belgium , Wed, 17/12/2008 Invited talk
First principle chemical kinetics : From gas phase to supramolecular systems , , WATOC2008 , Sydney, Australia , Sun, 14/09/2008 to Fri, 19/09/2008 Invited talk
Research activities CMM , , , Jülich Forschungszentrum, Jülich, Germany , Fri, 29/08/2008 Invited talk
On the structures and Reactivity of Cationic Rhodium Monodendate Phosphoramidites for hydrogenation of olefins , , , DSM, Geleen, The Netherlands , Tue, 05/08/2008 Invited talk
First principle chemical kinetics: From isolated molecules to supramolecular systems , , Eurokin’s 10th Anniversary meeting , Lyon, France , Mon, 19/05/2008 to Tue, 20/05/2008 Invited talk
Ab initio reaction kinetics : Use of internal hindered rotors , , Combustion Chemistry Centre, National University of Galway , Galway, Ireland , Mon, 11/02/2008 to Tue, 12/02/2008 2007
Invited talk
Normal modes in partially optimized molecular structures: the mobile block Hessian (MBH) approach , , Group meeting at research group of B. Brooks , Lab. of Comp. Biology, NHLBI, NIH, Maryland, US , Tue, 06/11/2007 Invited talk
Normal modes in partially optimized systems: the Mobile Block Hessian (MBH) approach , , Meeting with SCM , Amsterdam, the Netherlands , Sat, 22/09/2007 Invited talk
Simulating reactions in organic solvents , , IInvited stay in the group of Prof. Aviyente , Bogazici University, Bebek, Istanbul, Turkey , Thu, 26/04/2007 2006
Invited talk
Reactivity of Cationic Rhodium/MonoPhos Lewis-acid catalysts for hydrogenation of olefins , , Workshop , Center for Surface Chemistry and Catalysis, Leuven , Thu, 07/12/2006 to Fri, 08/12/2006 Invited talk
New developments in the parameterization of force fields based on ab initio training data , , , Eindhoven, The Netherlands , Fri, 24/11/2006 Invited talk
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , , , DSM, Geleen, The Netherlands , Tue, 17/10/2006 Invited talk
First-principles calculations of EPR Parameters in extended systems , , , Invited stay in the group of Daniel Sebastiani at the Max Planck Institute for Polymer Research, Mainz, Germany , Wed, 18/01/2006 to Sat, 21/01/2006 2005
Invited talk
Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , , , Invited stay in the group of Prof. G. Grampp, ESR and Photochemistry group, Technische Universität Graz, Austria , Tue, 13/12/2005 to Wed, 14/12/2005 Invited talk
Chemical kinetics of organic and organometallic reactions through molecular modeling , , , Invited stay in the group of Prof. Aviyente, Istanbul, Turkey , Tue, 22/11/2005 to Fri, 25/11/2005 Invited talk
Electron Paramagnetic Resonance parameters in CPMD , , , Hutter group seminar at the Institute of Physical Chemistry, Zürich, Switzerland , Wed, 30/03/2005 2004
Invited talk
Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models , , , Friday lecture at EMAT, Antwerp, Belgium , Thu, 30/09/2004 2002
Invited talk
Kinetics of 1-hexene isomerization with methane sulphonic acid from first principles , , Eurokin meeting , Terneuzen, The Netherlands , Mon, 25/11/2002 2001
Invited talk
Kinetic parameters of chemical reactions calculated from first principles , , EUROKIN (a European cooperation initiative on kinetics research) meeting , Louvain-la-Neuve , Sun, 18/02/2001 to Mon, 19/02/2001 2022 - 2024
Modeling light olefin diffusion pathways in H-CHA during MTO conversion , , DZA Day , Leuven, Belgium , Mon, 04/11/2024
Challenges in simulating aluminosilicate zeolites and connecting NMR theory to experiment , , SMARTER8 , Flash Communication, Aveiro, Portugal , Sun, 22/09/2024 to Wed, 25/09/2024
Screening diffusion pathways in the MTO process with machine learning techniques , , 18th International Congress on Catalysis (ICC) , Lyon, France , Sun, 14/07/2024 to Fri, 19/07/2024
Exploring the opportunities in strain engineering: From introducing flexibility in rigid MOFs to classifying elusive amorphous states , , FrenchMOF2024: 2024 French MOFs, COFs and Porous Polymers Conference , Lyon, France , Tue, 11/06/2024
DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Nuclear quantum effects in proton transfer reactions , , Quantum2 on machine learning enhanced sampling , Lausanne, Switzerland , Wed, 29/11/2023 to Fri, 01/12/2023
Strain engineering to understand and amplify anomalous behaviour in framework materials for energy applications , , CChESMate-2p , Ghent, Belgium , Wed, 08/11/2023
Computational NMR as an asset to structural investigation of complex materials , , SMARTER7 , Leuven, Belgium , Mon, 18/09/2023 to Wed, 20/09/2023
Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions , , XLIX Congress of the Physical Chemistry Division of the Società Chimica Italiana , Torino, Italy , Mon, 04/09/2023 to Thu, 07/09/2023
Tracking light olefin diffusion in zeolite MFI via machine learning techniques , , 9th Conference of the Federation of European Zeolite Associations (FEZA2023) , Portoroz, Slovenia , Sun, 02/07/2023 to Fri, 07/07/2023
Computational material design to enable materials-based solutions for a sustainable future , , Research talk, Queen Mary University of London , London, United Kingdom , Thu, 27/04/2023
How Water and Ion Mobility Affect the NMR Fingerprints of the Hydrated JBW Zeolite , , Winterschool for Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium , Mon, 28/11/2022 to Fri, 02/12/2022
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks , , MOF2022 , Dresden, Germany , 220 , Sun, 04/09/2022 to Wed, 07/09/2022
Instilling flexibility in rigid MOFs through strain engineering: A case study on crumple zones to relieve stress in UiO-66 , , MOF2022 , Dresden, Germany , Sun, 04/09/2022 to Wed, 07/09/2022
Instilling flexibility in rigid MOFs through strain engineering: A case study on crumple zones to relieve stress in UiO-66 , , MOF2022 , Dresden, Germany , Sun, 04/09/2022 to Wed, 07/09/2022
Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phonon properties , , MOF2022 , Dresden, Germany , Sun, 04/09/2022 to Wed, 07/09/2022
Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials , , DFT2022 , Brussels, Belgium , Mon, 29/08/2022 to Fri, 02/09/2022
A frequency-dependent polarizable force field: ACKS2-omega , , 19th International Conference on Density Functional Theory and its Applications , Brussels, Belgium , 1 , Sun, 28/08/2022 to Fri, 02/09/2022
To Hop or not to Hop? How Acid Sites Can Alter Light Olefin Diffusion in Zeolites during the MTO Process , , 20th International Zeolite Conference (IZC2022) , Valencia, Spain , Sun, 03/07/2022 to Fri, 08/07/2022
Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation , , ICTAC 2022 , Lyon, France , Mon, 13/06/2022 to Fri, 17/06/2022
heoretical study of alkene diffusion through different small-pore zeolites , , 18th International Conference on Theoretical Aspects of Catalysis (ICTAC) , Lyon, France , Mon, 13/06/2022 to Fri, 17/06/2022
The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials , , NCCC XXIII , Noordwijkerhout,The Netherlands , Mon, 09/05/2022 to Wed, 11/05/2022
Diffusion in the MTO process: The specific role of acid sites on the transport of light olefins , , XXIIIrd Netherlands' Catalysis and Chemistry Conference (NCCC XXIII) , Noordwijkerhout, The Netherlands , Mon, 09/05/2022 to Wed, 11/05/2022
2021
The eMLP: a novel machine learning potential to model electronic properties with explicit-electrons , , AutoCheMo International Reactive Force Field Workshop , Ghent, Belgium , Wed, 08/12/2021 to Thu, 09/12/2021
Unraveling surface interactions between clathrates and hydrophobic surfaces , , EUROMAT2021 , Online , Fri, 17/09/2021
Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers , , EuroMOF2021 , Online , Wed, 15/09/2021
Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol , , EURMOF2021-YIS , Online , Fri, 10/09/2021
How Acidity Influences Light Olefin Diffusion in H-SAPO-34 Zeolites , , 8th Conference of the Federation of European Zeolite Associations (FEZA 2021) , Online , Mon, 05/07/2021 to Fri, 09/07/2021
Zeolite-catalyzed benzene ethylation: New mechanistic insights from an old-school reaction class , , ACS Spring 2021 , Online , Mon, 05/04/2021 to Fri, 30/04/2021
Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites , , The Netherlands' Catalysis and Chemistry Conference , online , Mon, 01/03/2021
2020
The micromechanical model to computationally investigate cooperative and correlated phenomena in metal-organic frameworks , , Faraday Discussion on Cooperative Phenomena in Framework Materials , online , Thu, 15/10/2020
Theoretical insights into mechanism and reactivity of zeolite-catalyzed alkylphenols dealkylation , , NCCC XXI , Noordwijkerhout,The Netherlands , Mon, 02/03/2020 to Wed, 04/03/2020
2019
Transformation of aromatic biorefinery products into building blocks for fine chemicals , , 23rd Merck Organic Chemistry Symposium , Belgium (Blankenberge) , Thu, 05/12/2019 to Fri, 06/12/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , Hybrid Materials Group , Cambridge, United Kingdom , Wed, 21/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , The Grey Group , Cambridge, United Kingdom , Tue, 20/08/2019
The crucial role of carbocations in zeolite catalyzed alkene cracking , , 14th European Congress on Catalysis (EuropaCat 2019) , Aachen, Germany , Sun, 18/08/2019 to Fri, 23/08/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , , MMC , Oxford, United Kingdom , Tue, 06/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , The Goodwin Group , Oxford, United Kingdom , Mon, 22/07/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , , UK Porous Materials Conference , Cardiff, United Kingdom , Mon, 01/07/2019 to Tue, 02/07/2019
ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , , MMC , Oxford, United Kingdom , Tue, 18/06/2019
Exploring the potential of anthocyanins as a natural dye for non-food applications , , 23rd Green Chemistry & Engineering conference (GCE) ; 9th International conference on Green and Sustainable Chemistry (GSC) , Reston, VA, USA , Tue, 11/06/2019 to Thu, 13/06/2019
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , , MMC , Oxford, United Kingdom , Tue, 04/06/2019
Octene cracking in acid zeolite catalysts: Insights from molecular simulations , , XXth Netherlands' Catalysis and Chemistry Conference (NCCC XX) , Noordwijkerhout, the Netherlands , Mon, 04/03/2019 to Wed, 06/03/2019
2018
Accelerating materials screening with machine learning: The case study of silicon , , 34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
First-principles insight into Heterogeneous Photocatalysis at photoactive Ru-complexes on Covalent Triazine Frameworks , , 6th International Conference on Metal-Organic Frameworks , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
The road to accuracy: machine-learning-accelerated silicon ab initio simulations , , Okayama University seminar , Okayama, Japan , Thu, 22/11/2018
Evaluating a linear machine learning force field for aluminium , , L'intelligence artificielle pour la chimie des matériaux , Paris, France , Tue, 25/09/2018
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , , COMDI 2018 , Lausanne, Switserland , Mon, 10/09/2018 to Wed, 12/09/2018
Modeling Zeolite Catalysis at Operating Conditions by Combining Advanced Molecular Dynamics and Microkinetic Modeling , , International Symposium on Zeolites and Microporous Crystals (ZMPC) 2018 , Yokohama, Japan , Sun, 05/08/2018 to Thu, 09/08/2018
Fluctuating Atomic Charges in Polarizable Force Fields , , Departemental lecture, visit Rosa Nulo, Utrecht University , Utrecht, The Netherlands , Thu, 14/06/2018 to Fri, 15/06/2018
The valorization of natural colorants from waste streams and subsequent application on fibers , , 14th International conference on Renewable Resources and Biorefineries (RRB-14) , Gent, Belgium , Wed, 30/05/2018 to Fri, 01/06/2018
Variational Hirshfeld Partitioning & Weak Interactions , , visit Fredy Manbey , Bristol, UK , Wed, 16/05/2018 to Thu, 17/05/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
How many materials are left to discover? An exploration of quaternary space , , ML4MS Conference , Espoo, Finland , 19 , Thu, 03/05/2018 to Fri, 04/05/2018
How many materials are left to discover? An exploration of quaternary space , , International Workshop on Machine Learning for Materials Science 2018 , Aalto, Finland , Thu, 03/05/2018 to Fri, 04/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs , , docMOF Symposium , Raitenhaslach, Germany , Mon, 30/04/2018 to Wed, 02/05/2018
Fluctuating Atomic Charges in Polarizable Force Fields , , Physics seminars, Université du Luxembourg , Campus Limpertsberg, Luxembourg , Thu, 26/04/2018 to Fri, 27/04/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy , , From Electrons to Phase Transitions , Vienna, Austria , Wed, 04/04/2018 to Fri, 06/04/2018
Intermolecular interactions with coarse-grained electron densities , , Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel , Basel, Switzerland , Tue, 03/04/2018 to Thu, 05/04/2018
ReaxFF parameter optimization: recent advances and insights , , ADF Developer Meeting , Amsterdam, The Netherlands , Mon, 26/03/2018 to Fri, 30/03/2018
Non-covalent force field expressed in terms of spherical density functions , , 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water a , New Orleans, LA, USA , Sun, 18/03/2018 to Thu, 22/03/2018
From electron densities to inter-molecular force felds , , ACS National Meeting , New Orleans, US , Sun, 18/03/2018 to Thu, 22/03/2018
Understanding zeolite-catalyzed reactions at operating conditions from first principle microkinetic modeling , , 19th Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , , AHPC18 , Linz, Austria , Mon, 19/02/2018 to Wed, 21/02/2018
Information Theory of Atoms in Molecules , , Quantum Chemistry Belgium 13 , Brussels, Belgium , Tue, 30/01/2018
2017
Non-covalent force feld expressed in terms of spherical density functons , , Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group , Berlin, Germany , Wed, 13/12/2017 to Fri, 15/12/2017
The curse (or joy) of dimensionality , , Visit Software for Chemistry and Materials , Amsterdam, The Netherlands , Tue, 21/11/2017 to Thu, 23/11/2017
Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals , , EuroMOF 2017 , Delft, The Netherlands , Tue, 31/10/2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks , , EUROMAT 2017 , Thessaloníki, Greece , Thu, 21/09/2017
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Modeling diffusion of adsorbates in nanoporous materials , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/12/2017
Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
A density-functional theory investigation of γ-Fe4N, α''-Fe16N2 and ε-Fe3N1+y precipitates in an Fe-N solid solution , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity , , Thermodynamics 2017 , Edinburgh, UK , Wed, 06/09/2017
The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
First principle study of active sites on UiO-66 for Fischer esterification , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Oxygen permeability through lipid membranes , , 45th Annual Meeting of the International Society on Oxygen Transport to Tissue , Halle-Saale, Germany , Tue, 22/08/2017
Concise approximations of electron densities and non-covalent interactions , , TSRC Workshop On Intermolecular Interactions: New Challenges For Ab Initio Theory , Arenas de Cabrales, Picos de Europa, Spain , Fri, 07/07/2017 to Fri, 14/07/2017
Benzene co-reaction with methanol and dimethyl ether over zeolitic catalysts , , 25th North American Meeting of the Catalysis Society (NAM25) , Denver, CO, USA , Sun, 04/06/2017 to Fri, 09/06/2017
On the Formation and Special Role of Formaldehyde in the Conversion of Methanol into Hydrocarbons , , 25th North American Meeting of the Catalysis Society (NAM25) , Denver, CO, USA , Sun, 04/06/2017 to Fri, 09/06/2017
Elucidating the methanol conversion mechanism: current status and challenges , , SUNCAT theory group meeting, Stanford University , Stanford, USA , Wed, 17/05/2017
Physically motivated force fields for non-covalent interactions , , Visit Mulliken Center for Theoretical Chemistry , Bonn, Germany , Wed, 17/05/2017
Entropy sampling for zeolite-catalyzed reactions at operating conditions , , 253rd American Chemical Society Meeting , San Francisco, CA, USA , Sun, 02/04/2017 to Fri, 07/04/2017
What have we learned from the development of HORTON? , Python electronic structure developers' workshop , California Institute of Technology, Pasadena, CA, US , Fri, 31/03/2017
What have we learned from the development of HORTON, so far? , , Python electronic structure developers' workshop , Caltech, Pasadena, US , Fri, 31/03/2017
Physically motivated force fields for non-covalent interactions , , Visit Dart Neuroscience , San Diego, CA, US , Tue, 28/03/2017 to Thu, 30/03/2017
Mn impurities in CaZnOS: insight from luminescence spectroscopy and density functional theory , , Workshop on Charge Trapping Defects in Semiconductors and Insulators , York, UK , Mon, 20/03/2017 to Tue, 21/03/2017
Active sites engineering in UiO-66 and their application in catalysis , , NCCC XVIII , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations , , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support , , Multifunctional, Hybrid and Nanomaterials, 5th International conference , Lisbon, Portugal , Mon, 06/03/2017 to Fri, 10/03/2017
First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification , , NCCC XVIII , Noordwijkerhout, The Netherlands , Sun, 05/03/2017 to Tue, 07/03/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics , , Research stay @ COSMO-EPFL , Lausanne, Switzerland , Tue, 07/02/2017
2016
Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis , , DAMP , Montpellier, France , Thu, 17/11/2016
A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking , , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Abstract title: Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification. , , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge , Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations , , Annual IAP Meeting IAP-PAI P7/05 , Liège, Belgium , Mon, 12/09/2016
Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , , 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, USA , Sun, 11/09/2016 to Thu, 15/09/2016
Density-functional theory and experiment: a match made in heaven or in hell? , , ICAMM 2016 , Rennes, France , Mon, 05/09/2016 to Wed, 07/09/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials , , From molecular trajectories to reaction coordinates, Lorentz Center , Leiden, the Netherlands , Mon, 29/08/2016 to Fri, 02/09/2016
Electronic structure and applications of CaZnOS:Mn phosphors , , 6th International Conference on Excited States of Transition Elements , Polanica-Zdrój, Poland , Sun, 21/08/2016 to Fri, 26/08/2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 , , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Exploring the nature of active sites for catalysis in UiO-66 , , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Oxygen diffusion in and through lipid membranes , , CECAM workshop Membranes – Complex dynamics and composition , Helsinki, Finland , Thu, 18/08/2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration , , DAMP , Montpellier, France , Mon, 18/07/2016
The CROP reaction of 2-oxazolines in silico , , Macro 2016 , Istanbul, Turkey , Sun, 17/07/2016 to Thu, 21/07/2016
Polarizable force fields with atomic multipoles and conjugate potential variables , , TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields” , Telluride, CO, US , Tue, 12/07/2016 to Sat, 16/07/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , , Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride (CO), US , Tue, 12/07/2016 to Sat, 16/07/2016
Modeling Charge-Transfer Interactions With The ACKS2 Model , , Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids , Nancy, France , Mon, 20/06/2016 to Thu, 23/06/2016
Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations , , 18th International Zeolite Conference (IZC18) , Rio de Janeiro, Brazil , Sun, 19/06/2016 to Fri, 24/06/2016
Orthogonal band gap engineering in Zr based MOFs , , IAP-WP2 meeting , Zwijnaarde, Belgium , Fri, 17/06/2016
Read-Green resonances in an integrable superconductor coupled to a bath , , XXIVth International Conference on Integrable Systems and Quantum symmetries (ISQS-24) , Prague, Czech Republic , Tue, 14/06/2016 to Sat, 18/06/2016
What have we learned from the development of HORTON? , , Visit Maison de la Simulation , Saclay, France , Mon, 13/06/2016
Luminescence of Mn in CaZnOS: from energy levels to applications , , 19th International Conference on Defects in Insulating Materials , Lyon, France , Fri, 10/06/2016 to Wed, 15/06/2016
Minimal Basis Iterative Stockholder (MBIS): atoms-in-molecules for force field development , , Visit Laboratoire de Chimie Théoretique, UPMC , Paris, France , Wed, 08/06/2016
A New Framework for Ab Initio Polarizable Force Fields , , Visit Phenix Lab, UPMC , Paris, France , Mon, 30/05/2016
Physically motivated force fields for noncovalent interactions , , Visit Software for Chemistry and Materials , Amsterdam, The Netherlands , Thu, 19/05/2016
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , , EMRS Spring Meeting 2016 , Lille, France , Mon, 02/05/2016 to Fri, 06/05/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , , Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future , Brussels, Belgium , Tue, 05/04/2016 to Fri, 08/04/2016
Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals , , 2019 MRS (Materials Research Society) Spring Meeting & Exhibit , Phoenix, AZ, USA , Mon, 28/03/2016 to Sat, 02/04/2016
Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions , , 251st American Chemical Society (ACS) National Meeting , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers , , ACS' 251st National Meeting & Exposition , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Diffusion in nanoporous materials: Assessing the long time scale from short molecular dynamics trajectories , , ACS - Division of Computers in Chemistry , San Diego, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process , , ACS' 251st National Meeting & Exposition , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Advanced molecular simulations of elementary steps in zeolite catalysis , , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Ab initio molecular dynamics study on the role of water in the side-chain mechanism during methanol conversion in H-SAPO-34 , , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Towards molecular control of zeolite-catalyzed reactions by advanced molecular simulations mimicking operating conditions , , IAP 7 - PL3 meeting , Ghent, Belgium , Tue, 01/03/2016
Force fields derived from electronic structure computations , , IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design” , Ghent, Belgium , Tue, 01/03/2016
When two is better than one: the seniority scheme as a new tool to build wave functions , , QCB12 , Leuven, Belgium , Tue, 16/02/2016
Metal-organic frameworks under pressure: A thermodynamic exploration , , MolSim 2016: Understanding Molecular Simulations , Amsterdam, The Netherlands , Fri, 08/01/2016
2015
Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection , , IWMCG-8 , Spa, Belgium , Sun, 15/11/2015 to Wed, 18/11/2015
Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development , , Chemical Physics Symposium , Waterloo, ON, Canada , Fri, 06/11/2015 to Sun, 08/11/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , , EUROMAT2015 , Warsaw, Poland , Sun, 20/09/2015 to Thu, 24/09/2015
Recent Developments in Hirshfeld Density Partitioning Methods , , FEMS EUROMAT 2015 , Warsaw, Poland , Sun, 20/09/2015 to Thu, 24/09/2015
Accelerated living cationic ring-opening polymerization of methyl ester functionalized 2-oxazoline monomers , , IAP annual meeting , Hasselt, Belgium , Fri, 11/09/2015
'Bringing DFT codes back to the test bench: what did we learn? , , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015
The effects of methanol or dimethyl ether as methylating agent during zeolite catalysed benzene methylation , , 12th European Congress on Catalysis (Europacat XII) , Kazan, Russia , Sun, 30/08/2015 to Fri, 04/09/2015
Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers , , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , Sun, 16/08/2015 to Thu, 20/08/2015
Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides , , 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP) , Boston, MA, USA , COMP 393 , Sun, 16/08/2015 to Thu, 20/08/2015
Toward a more accurate description of adsorption in Brønsted acid zeolites by combining static and dynamic molecular simulations , , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , CATL 322 , Sun, 16/08/2015 to Thu, 20/08/2015
Integrable Dicke and Jaynes-Cummings models, and extensions , , XXXth International Colloquium on Group Theoretical Methods in Physics , Ghent, Belgium , 27 , Tue, 14/07/2015 to Sat, 18/07/2015
Bridging the gap between conceptual DFT and polarizable force fields , , International Conference on Chemical Bonding (ICCB2015) , Lihue, HI, US , Thu, 02/07/2015 to Mon, 06/07/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , , ZMPC2015 , Sapporo, Japan , Sun, 28/06/2015 to Thu, 02/07/2015
Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques , , 24th North American Catalysis Society Meeting (NAM24) , Pittsburgh, PA, USA , O-Th-408-13 , Sun, 14/06/2015 to Fri, 19/06/2015
High-throughput screening of extrinsic point defect properties in Si and Ge DFT , , Annual Scientific Meeting of the Belgian Physical Society 2015 , Liège, Belgium , Wed, 13/05/2015 to Mon, 13/06/2016
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 , , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66 , , Modeling Photoactive Molecules , Nantes - France , Tue, 21/04/2015 to Fri, 24/04/2015
Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization , , Hybrid Materials 2015 , Sitges, Spain , Mon, 09/03/2015 to Fri, 13/03/2015
Insight in the activity of UiO-66-NH2 for the aldol condensation , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Au@UiO-66 : a base free oxidation catalyst , , 16th Netherlands' Catalysis and Chemistry Conference (NCCC-XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Engineering light-absorption in functionalized UiO-66 frameworks , , N3C , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , , IAP PL3 meeting , Mons, Belgium , Thu, 05/02/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , , IAP, joint WP1/PL1 meeting , Mons, Belgium , Thu, 05/02/2015
High-throughput screening of extrinsic point defect properties in Si and Ge , , Euro-TMCS I , Granada, Spain , 19 , Wed, 28/01/2015 to Fri, 30/01/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process , , 2nd Euro-Asia Zeolite Conference 2015 , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015
Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties , , 39th International Conference and Exposition on Advanced Ceramics and Composites , Daytona Beach, Florida, USA , 63 , Sun, 25/01/2015 to Fri, 30/01/2015
2014
Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes , , MOLCHEM2014 , Istanbul, Turkey , Fri, 19/12/2014
Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2 , , Winter School for Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium , Mon, 08/12/2014 to Fri, 12/12/2014
How to Ensure the Accuracy of Polarizable Force Fields? , , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
Modeling Electrostatic Penetration Effects with Atoms in Molecules , , Symposium on Molecular Electrostatic Potentials , Brussels, Belgium , Wed, 22/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
An efficient protocol to derive reliable additive nonbonding force fields , , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes , , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach , , The meeting of the Dutch Zeolite Association , Ghent Belgium , Tue, 07/10/2014
Computed excitation and emission spectra allow characterizing carbonaceous intermediates in zeolite catalyst materials , , Dutch Zeolite Association (DZA) meeting , Ghent, Belgium , Tue, 07/10/2014
Au@UiO-66: a base free oxidation catalyst , , DZA2014 , Ghent, Belgium , O4 , Tue, 07/10/2014 to Fri, 07/11/2014
Triazolinediones enabling click and transclick reactions , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Importance of the electronic kinetic energy in polarizable force fields , , SES Annual Technical Meeting 2014 , West Lafayette, Indiana, USA , Wed, 01/10/2014 to Fri, 03/10/2014
Teaching hyperfine interactions in the 21st century , , HFI/NQI 2014 , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems , , Annual IAP meeting , Louvain-la-Neuve, Belgium , Fri, 19/09/2014
Imparting base catalytic activity in alkaline earth MOFs by selectively transforming structural anions into active sites , , IAP P 07/05 annual scientific meeting , Louvain La Neuve, Belgium , Fri, 19/09/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , , 6 th FEZA Conference 2014 , Leipzig, Germany , 105 , Mon, 08/09/2014 to Thu, 11/09/2014
Auxiliary Field Quantum Monte-Carlo using Tensor Network States , , Collaboration on the Many Electron Problem Fall 2014 Meeting , New York, USA , Thu, 04/09/2014 to Fri, 05/09/2014
Integrable Dicke and Jaynes-Cummings models , , International Summer School on Exact and Numerical Methods for Low-Dimensional Quantum Structures , Izmir, Turkey , Sat, 23/08/2014 to Sun, 31/08/2014
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling , , 248th National Meeting of the American-Chemical-Society (ACS 2014 ) , San Francisco, CA , Sun, 10/08/2014 to Thu, 14/08/2014
Computational study of the reversible opening-closing of the COK-14 zeolite , , ACS Fall 2014 , San Francisco, USA , Sun, 10/08/2014 to Thu, 14/08/2014
Click/transclick reactions in combination with CRP: 'TAD's the spirit' , , 248th National Meeting of the American-Chemical-Society (ACS 2014 ) , San Francisco, CA , Sun, 10/08/2014 to Thu, 14/08/2014
Entropy-driven chemisorption of NOx on phosphotungstic acid , , ACS Fall 2014 , San Francisco, USA , Sun, 10/08/2014 to Thu, 14/08/2014
A mechanistic investigation of the manganese-salen epoxidation , , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations , , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process , , 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis , , 16th Nordic Symposium on Catalysis (NSC2014) , Oslo, Norway , Sun, 15/06/2014 to Tue, 17/06/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input , , Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride, Colorado, United States , Sun, 15/06/2014 to Thu, 19/06/2014
Radiation induced damage in biomolecules. An ab initio molecular dynamics study on crystalline α-L-rhamnose , , FemEx-Oslo conference , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
Ab initio high-throughput study of extrinsic point defect embedding enthalpies in Si and Ge , , EMRS Spring Meeting 2014 , Lille, France , X-16 , Mon, 26/05/2014 to Fri, 30/05/2014
Tailoring Metal-organic frameworks for adsorption applications , , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions , , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability , , 247th National spring meeting of the American Chemical Society (ACS) , Dallas, TX, USA , Sun, 16/03/2014 to Thu, 20/03/2014
Charge transfer in polarizable force fields: Importance of the electronic kinetic energy , , 247th ACS National Meeting & Exposition , Dallas, USA , COMP43 , Sun, 16/03/2014 to Thu, 20/03/2014
Unraveling the mechanism of the manganese-salen epoxidation , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics kinetic study on zeolite-catalyzed reactions , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics study of diffusion in 8-ring zeolites , , NCCC XV , Noordwijkerhout , 1 , Mon, 10/03/2014 to Wed, 12/03/2014
A method for investigating radiation damage , , Semi-Annual Norwegian Biophysics meeting , Oslo, Norway , Thu, 06/03/2014 to Fri, 07/03/2014
Modeling aldol condensations in UiO-66 type materials , , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity , , 12th Chemistry Conference for Young Scientists , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Towards better drug delivery systems: Theoretical calculations on the cationic ring-opening polymerization of poly(2-oxazoline)s , , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes , , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Application of molecular simulations to study zeolite-catalyzed reactions , , Computational Chemistry group meeting, HIMS, UvA , Amsterdam, The Netherlands , Fri, 21/02/2014
Improved force-field electrostatics: decomposition of ab initio interaction energies , , P7/5 - PL3 meeting , Ghent, Belgium , Fri, 07/02/2014
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , , 11th Quantum Chemistry in Belgium Meeting , Namur, Belgium , - , Thu, 23/01/2014
2013
Ligand engineering of colloidal nanocrystals , , 14th UGent FEA PhD Symposium , Ghent Belgium , 83 , Fri, 06/12/2013
Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity , , 17th Sigma-Aldrich Organic Synthesis Meeting , Blankenberge, Belgium , Thu, 05/12/2013 to Fri, 06/12/2013
Ab initio study of synergetic effects of Mn and Si in the interaction with point defects in BCC Fe , , 5th Workshop on Nuclear Fe Alloys (n-FAME) , Rome, Italy , Thu, 28/11/2013 to Fri, 29/11/2013
Unraveling the methanol conversion process: insights from extended cluster models and molecular dynamics , , Computational Chemistry group meeting, HIMS, UvA , Amsterdam, The Netherlands , Fri, 11/10/2013
Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations , , XIth European Congress on Catalysis , Lyon - France , Sun, 01/09/2013 to Fri, 06/09/2013
A new DFT approach to polarizable force-fields , , Interdisciplinary Conference Series: Applied Mathematics, Modeling, and Computer Science (AMMCS-2013) , Waterloo, Ontario, Canada , Mon, 26/08/2013 to Sat, 30/11/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , Gordon Research Seminar Nanoporous Materials & Their Applications , Holderness, NH, USA , Sat, 10/08/2013 to Sun, 11/08/2013
A deterministic model for Norton's dome , , Foundations of Physics, 17th UK and European meeting , Münich, Germany , Mon, 29/07/2013 to Wed, 31/07/2013
Design of zeolite by inverse sigma transformation , , IZC17 , Moscow, Russia , p. 70 , Sun, 07/07/2013 to Fri, 12/07/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , , Congress on Catalysis Applied to. Fine Chemicals , Turku Finland , Sun, 16/06/2013 to Wed, 19/06/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , , MACADEMIA Annual Meeting , Brussels, Belgium , Mon, 10/06/2013 to Tue, 11/06/2013
Ab initio study of basic properties of minor alloying elements in high-Cr ferritic steels , , 4th n-FAME and 22nd Fe-Cr alloys workshop , Edinburgh, Scotland , Tue, 04/06/2013 to Wed, 05/06/2013
Richardson-Gaudin Integrable Systems (and Beyond) for Strongly Correlated Quantum Many-Body Systems , , MQM 2013 , Lugano, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013
Atomistic modelling of interaction of edge dislocations with radiation defects in austenitic alloys FeNiCr , , XXXXIII Tulinov conference. Physics of interaction of charged particles with crystals , Moscow, Russia , Tue, 28/05/2013 to Thu, 30/05/2013
Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications , , Belgian Physical Society Meeting , Louvain-la-neuve, Belgium , CMN4 , Wed, 22/05/2013
Theoretical thermochemistry of Po interacting with LBE and filter materials , , Semi-annual SEARCH progress meeting , Pula, Sardinia, Italy , Mon, 06/05/2013 to Wed, 08/05/2013
UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics , , TD-DFT Conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013
Investigation of tunable buffer layers for coated superconductors , , 2013 Annual Meeting of BCerS , Hasselt, Belgium , B7-B7 , Fri, 19/04/2013
Robust methods for predicting the transition states of chemical reactions: New approaches that focus on key coordinates , , ACS Spring Meeting , New Orleans, US , Mon, 08/04/2013 to Fri, 12/04/2013
Modulating active sites in MOFs for improved Lewis acid or base catalysis , , 245th National Spring Meeting of the American-Chemical-Society (ACS) , New Orleans, USA , 1116-INOR , Sun, 07/04/2013 to Thu, 11/04/2013
Oxygen diffusion water, alkanes, and lipid bilayers , , ACS Spring Meeting , New Orleans, USA , COMP 420 , Sun, 07/04/2013 to Thu, 11/04/2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics , , XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)) , Noordwijkerhout, The Netherlands , p. 140 , Mon, 11/03/2013 to Wed, 13/03/2013
An extended Pareto approach to computational materials design , , (presenting author K. Lejaeghere) DPG Spring Meeting , Regensburg, Germany , p. 390 , Mon, 11/03/2013 to Fri, 15/03/2013
Ab initio study of W-Ta (-H,-He) alloy for fusion applications , , TEC PhD Day at DIFFER , Nieuwegein, Netherlands , p. , Fri, 25/01/2013
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials , , IAP P7/05 Platform 3 meeting , Namur, Belgium , Thu, 10/01/2013
2012
Colour changing wound bandages , , 13th UGent FEA PhD Symposium , Ghent, Belgium , p. 24 , Wed, 05/12/2012
Finding an optimal zeolite catalyst: it’s what’s inside that matters , , 13th FEA PhD Symposium , Ghent, Belgium , p. , Wed, 05/12/2012
Chemistry: Theory meets Experiment , , 13th UGent FEA PhD Symposium , Ghent, Belgium , p. 34 , Wed, 05/12/2012
Theorethical thermochemistry of Po interacting with LBE and filter materials , , 11th International Workshop on Spallation Materials Technology , Gent, Belgium , Mon, 05/11/2012 to Fri, 09/11/2012
Modelling of radiation hardening of austenitic alloys , , 2nd Day of the PhD's 2012, SCK-CEN , Mol, Belgium , p. , Fri, 26/10/2012
Bond Dissociation & Electronegativity Equalization , , CQCG - Discussion day on exchange-correlation and chemical bonding , Ghent, Belgium , http://www.quantum.ugent.be/mediawiki/index.php?title=Toon_Verstraelen , Mon, 08/10/2012
Pragmatic band gap calculations as a 'sieve' for experimental tabulations , , 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal , Tue, 02/10/2012 to Fri, 05/10/2012
Model-guided design of Metal-organic Frameworks , , KICK-OFF MEETING IAP P7/05 , Leuven , Fri, 21/09/2012
Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs , , MOF2012 , Edinburgh, UK , p. 121 , Sun, 16/09/2012 to Wed, 19/09/2012
Modeling Lewis acid catalyzed reactions in MOFs: How to solve the challenges? , , MOF2012 , Edinburgh, UK , p. 37 , Sun, 16/09/2012 to Wed, 19/09/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , , ZMPC2012 , Hiroshima, Japan , p. 74 , Sat, 28/07/2012 to Wed, 01/08/2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies , , 15th International Congress on Catalysis (ICC2012) , München, Germany , p. ** , Sun, 01/07/2012 to Fri, 06/07/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , , ICTAC-14 , Vlissingen, The Netherlands , p. 44-45 , Tue, 26/06/2012 to Sat, 30/06/2012
Valence Force Fields for Microporous Materials , , ICTAC-14 , Vlissingen, The Netherlands , p. 114-115 , Tue, 26/06/2012 to Sat, 30/06/2012
Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis , , 14th International Conference on Theoretical Aspects of Catalysis (ICTAC-14 - 2012) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Microchemistry of dislocation loops in ferritic Fe-Cr and Fe-Cu-Ni-Mn alloys studied by atomistic Metropolis Monte Carlo , , COSIRES 2012 (COmputer SImulations of Radiation Effects in Solids) , Santa Fe, USA , p. , Sun, 24/06/2012 to Fri, 29/06/2012
Implosion-based mapping procedure between all-atom and coarse-grained normal modes , , ISQBP 2012 President’s Meeting , Långholmen, Stockholm , p. 9 , Sun, 17/06/2012 to Wed, 20/06/2012
An REMD and QM/MM study into the sequence effect on asparagine deamidation , , Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches , Lugano, Zwitseland , p. 9-10 , Wed, 13/06/2012 to Fri, 15/06/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , , (presenting author S. Cottenier) ICAMM 2012 & VASP Workshop , Nantes, France , p. 34-35 , Mon, 11/06/2012 to Sat, 16/06/2012
pH-sensitivity of azo dyes , , Fiber Society Spring Conference 2012 , EMPA, Lausanne, Switzerland , p. 103-104 , Wed, 23/05/2012 to Fri, 25/05/2012
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison , , (presenting author S. Cottenier) Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012) , Ringberg Castle (Tegernsee, Germany) , p. 59 , Sun, 29/04/2012 to Fri, 04/05/2012
The role of Kohn-Sham response in polarizable force fields , , Current Status of Conceptual Density Functional Theory , Ghent, Belgium , Fri, 13/04/2012
ACKS2: atom-condensed Khon Sham DFT approximated to second order , , DFTM2012 , Ghent Univeristy, Het Pand, Ghent, Belgium , O11 , Sun, 01/04/2012 to Fri, 06/04/2012
Variational optimization of second order density matrices: the past, the present and the future , , DFTM2012 , Ghent Univeristy, Het Pand, Ghent, Belgium , O10 , Sun, 01/04/2012 to Fri, 06/04/2012
Effect of the (n +1) residue on peptide deamidation , , ACS Spring 2012 National Meeting & Exposition , San Diego, USA , Sun, 25/03/2012 to Thu, 29/03/2012
Seeing the molecules - using DFT calculations and periodic boundary conditions , , Kongsvold Biophysics Meeting 2012 , Kongsvold, Norway , p. , Thu, 15/03/2012 to Sat, 17/03/2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , p. 136 , Mon, 05/03/2012 to Wed, 07/03/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , , TEC PhD meeting , Mol, Belgium , Thu, 26/01/2012
2011
Role of polyaromatics in coke growth processes , , WOG meeting 'Fundamental and Applied Aspects of Density Functional Theory' , Ghent, Belgium , Fri, 28/10/2011
Constant load testing with in-situ hydrogen charging on martensitic ultra , , Steely Hydrogen Conference , Ghent, Belgium , 133-146 , Wed, 28/09/2011 to Thu, 29/09/2011
Tuning of CeO2 buffer layers for coated superconductors through metal doping , , E-MRS 2011 Fall Meeting , Warsaw, Poland , Mon, 19/09/2011 to Fri, 23/09/2011
Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Abstract OC 059 , Sun, 17/07/2011 to Fri, 22/07/2011
Structure prediction in the Zn-Al-O phase diagram , , DN-NSM 2011 international workshop , Poitiers, France , p. 27 , Thu, 23/06/2011 to Sat, 25/06/2011
Reduced density matrix optimization using the boundary point , , FANTOM Study Week on Dark Matter , Münster, Germany , Mon, 06/06/2011 to Fri, 10/06/2011
Matrix product states: imposing SU(2) x U(1) symmetry , , FANTOM Study Week on Dark Matter , Münster, Germany , Mon, 06/06/2011 to Fri, 10/06/2011
Molecular modeling of flavin ring plasticity: in-silico mutation of an Old Yellow Enzyme , , 2nd Belgian Biophysical Society Young Scientist Day , Ghent, Belgium , Tue, 31/05/2011
Faster Potential Energy Surfaces: The 'art' of Making Force Fields , , IPAM CCSWS4: Physical Frameworks for Sampling Chemical Compound Space , Los Angeles, CA, US , Sun, 15/05/2011 to Fri, 20/05/2011
Classification of quorum-sensing peptides , , 15de forum der Farmaceutische Wetenschappen , Spa, Belgium , http://archive.ugent.be/record/1223747 , Thu, 12/05/2011 to Fri, 13/05/2011
Interaction of W and Mo with vacancy defects in bcc Fe studied by ab initio methods , , EMRS 2011 Spring Meeting , Nice, France , Mon, 09/05/2011 to Fri, 13/05/2011
Ab initio calculations towards development of Fe-Cr-X Interatomic Potentials , , 18th Workshop on Multiscale Modelling and Basic Experiments of Iron-Chromium Alloys for Nuclear Applications , Dresden, Germany , p. , Wed, 04/05/2011 to Thu, 05/05/2011
Molecular modeling: Protein folding, dynamics and reactions at the atomic scale , , Seminar at Department for Molecular Biomedical Research , Ghent, Belgium , Thu, 14/04/2011
Kinetic study of methylation reactions in zeolites , , ACS Spring 2011 National Meeting & Exposition - Division of Computers in Chemistry, Quantum Chemistry , Anaheim, California, USA , Sun, 27/03/2011 to Thu, 31/03/2011
Understanding framework flexibility by Monte Carlo simulation , , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , 14-COMP , Sun, 27/03/2011 to Thu, 31/03/2011
First principle kinetic studies of zeolite-catalyzed reacions relevant for the MTO process , , ACS Spring 2011 National Meeting & Exposition - Division of Petroleum Chemistry, Acid, Base and Zeolite Catalysis , Anaheim, California, USA , 26-PETR , Sun, 27/03/2011 to Thu, 31/03/2011
Advanced normal mode analysis for multi-scale modeling , , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , Abstract COMP309 , Sun, 27/03/2011 to Thu, 31/03/2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study , , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 119 , Mon, 28/02/2011 to Wed, 02/03/2011
Modeling Lewis catalyzed reactions in Metal Organic Frameworks , , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 120 , Mon, 28/02/2011 to Wed, 02/03/2011
Investigating framework flexibility with Monte Carlo simulations , , 2nd CP2K Tutorial: enabling the power of imagination in MD simulations , Zurich, Switzerland , Mon, 07/02/2011 to Fri, 11/02/2011
DFT study of La2Ce2O7 : a question of order , , Annual meeting of the Belgian Ceramic Society 2011 (BCerS 2011) , Mons, Belgium , Mon, 07/02/2011
Ab initio calculations in W-based alloys , , PhD Day UG / FZJ / SCK.CEN , Julich, Germany , p. , Thu, 20/01/2011
Ab initio screening of suitable tungsten alloys as first wall material in nuclear fusion reactors , , PhD Day UG / FZJ / SCK.CEN , Juelich, Germany , Thu, 20/01/2011
2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method , , North American Meeting on Industrial and Applied Mathematics (NAMIAM) , Huatulco, Mexico , Mon, 06/12/2010 to Sat, 11/12/2010
QM Metadynamics Study on Peptide Deamidation , , Chemical Physics Congress-IX , Cesme, Izmir, Turkey , Thu, 14/10/2010 to Sat, 16/10/2010
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants , , 1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX) , Antwerp, Belgium , Mon, 04/10/2010 to Tue, 05/10/2010
Development of reliable force fields for metal-organic frameworks , , IAP-WP3 meeting , Leuven, Belgium , Thu, 16/09/2010
Electron penetration into the nucleus and its effect on the quadrupole interaction , , 3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions , CERN, Geneva, Switzerland , Mon, 13/09/2010 to Fri, 17/09/2010
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics , , Metal Organic Frameworks (MOF 2010) , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Development of vanadium-containing metal-organic frameworks as heterogeneous catalysts , , 10th International symposium on the Scientific Bases for the Preparation of Heterogeneous Catalysts (PREPA10) , Louvain-la-Neuve, Belgium , Sun, 11/07/2010 to Thu, 15/07/2010
Crystalline Fe under TPa pressures: simple or complex? , , International Conference on Advanced Materials Modeling (ICAMM 2010) , Institut des Matériaux Jean Rouxel, Université de Nantes, France , Thu, 08/07/2010 to Sat, 10/07/2010
Hyperfine Interactions , , 17th WIEN2k workshop , Institut des Matériaux Jean Rouxel, Université de Nantes, Nantes, France , Mon, 05/07/2010 to Wed, 07/07/2010
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition , , IZC-IMMS 2010 , Sorrento, Italy , 691-692 , Sun, 04/07/2010 to Fri, 09/07/2010
Faddeev Random Phase Approximation for Molecules , , Conference on Computational Physics 2010 (CCP2010) , Trondheim, Norway , Wed, 23/06/2010 to Sat, 26/06/2010
DFT and TDDFT studies of deprotonation from oxygen in rhamnose cations , , Quantum Chemistry beyond the Arctic Circle , Sommarøy-Tromsø, Norway , Wed, 23/06/2010 to Sat, 26/06/2010
Variational determination of the second-order density matrix , , Conference on Computational Physics 2010 (CCP2010) , Trondheim, Norway , Wed, 23/06/2010 to Sat, 26/06/2010
First principle kinetics in zeolitic materials , , 13th International Conference on Theoretical Aspects of Catalysis , Matsushima, Japan , Mon, 21/06/2010 to Fri, 25/06/2010
The Development of Transferable Charge Equilibration Models , , Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride Science Research Center, Telluride, Colorado, US , Mon, 14/06/2010 to Fri, 18/06/2010
The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison , , Advances in the Implementation of Polarizable Force Fields for Molecular Simulations , Lausanne, Switzerland , Mon, 07/06/2010 to Wed, 09/06/2010
The Electronegativity Equalization Method and the Split Charge Equilibration Applied to Organic Systems: Parameterization, Validation and Comparison , , Advances in the Implementation of Polarizable Force Fields for Molecular Simulations, CECAM-HQ-EPFL , Lausanne, Switzerland , http://www.cecam.org/workshop-4-382.html?presentation_id=4196 , Mon, 07/06/2010 to Wed, 09/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , , IZC-IMMS 2010 , Napoli, Italy , p. 699-700 , Fri, 04/06/2010 to Wed, 09/06/2010
Electron magnetic resonance study of primary free radicals in trehalose single crystals , , 18th Meeting of the Benelux EPR Society , Brussels (Belgium) , Tue, 01/06/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT (invited talk) , , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
Hyperfine Interactions: an introduction , , (invited) | Erasmus Intensive Program on 'Engineering and characterization of nanostructures by photon, ion beam and nuclear methods' , Leuven, Belgium , Sun, 25/04/2010 to Tue, 04/05/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
QM metadynamics study on asparagine deamidation in proteins , , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective , , The 11th Netherlands Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective , , 11th Netherlands Catalysis and Chemistry Conference (NCCC-XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins , , Quantum Chemistry in Belgium 9th edition (QCB9) , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2009
Insight into zeolite formation mechanisms from a molecular modeling viewpoint , , Annual IAP-PAI P6/27 Meeting , Leuven, Belgium , Mon, 14/12/2009 to Tue, 15/12/2009
Elucidation of radiation-induced processes using DFT calculations , , RRS: 55th Annual Meeting of the Radiation Research Society , Savannah, Georgia, United States , Sat, 03/10/2009 to Wed, 07/10/2009
Normal mode analysis of macromolecular systems with the Mobile Block Hessian method , , International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009) , Rhodos, Greece Tue, 29/09/2009 to Sun, 04/10/2009
4 pages
DFT calculations of EPR properties: modelling the effect of environment and temperature , , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study , , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
The evaluation of the QM/MM full Hessian and some applications , , 238th ACS National Meeting , Washington DC , Sun, 16/08/2009 to Thu, 20/08/2009
Towards normal mode analysis in extended molecular systems: the Mobile Block Hessian approach , , University of California - Berkeley, CA, USA , Tue, 11/08/2009
Variational Reduced Density Matrix Theory: Successes and Failures , , Seventh Canadian Computational Chemistry Conference (CCCC7) , Dalhousie, Canada , Mon, 20/07/2009 to Fri, 24/07/2009
Relativistic effects in solid-state DFT (Invited talk) , , 16th WIEN2k workshop , Materials Simulation Center, Penn State University, State College, USA , Tue, 23/06/2009 to Fri, 26/06/2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective , , InGAP NANOCAT Summerschool , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Elucidation of radiation-induced processes using DFT calculations , , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Wed, 17/06/2009
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results (Invited talk) , , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Thu, 18/06/2009
First principle chemical kinetics in nanoporous materials , , ICMS/NRSC-C workshop Frontiers in Catalysis , Eindhoven, The Netherlands , Fri, 05/06/2009
Hyperfine properties of solids calculated from first principles: why do we care? (Invited) , , Seminar at the Laboratoire de Chimie du Solide Minéral, Université Henri Poincaré , Nancy, France , Thu, 04/06/2009
Dissociation curves from variational second order density matrices: an Atoms in Molecules perspective , , 92nd Canadian Chemistry Conference , Hamilton, Canada , Sat, 30/05/2009 to Fri, 05/06/2009
Polymerization Mechanisms , , Molecular Physical Chemistry of polymers: A theoretical and experimental approach - FRS Lectures in Molecular Physical Chemistry , Louvain-la-Neuve, Belgium , Mon, 25/05/2009 to Fri, 29/05/2009
ENDOR in field-frequency space: orientation, species and quantum state selection , , 42nd Annual Meeting of the Electron Spin Resonance group of the Royal Society of Chemistry , Norwich, UK , Sun, 19/04/2009 to Thu, 23/04/2009
Lessons from quantum chemistry: accurate quadrupole interactions and electron single-point properties , , Workshop: 'Understanding inorganic materials with the help of NMR spectroscopy and electronic calculations' , Dresden, Germany , Tue, 24/03/2009 to Wed, 25/03/2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Thu, 05/03/2009
2008
Molecular Modeling: From Theory to Application , , FirW PhD Symposium 2008 , Ghent, Belgium , Wed, 03/12/2008
Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods , , Symposium DFT in Chile and Flanders , VUB, Brussels , Fri, 28/11/2008
Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study (1st prize Young Investigator Award, ERR 2008) , , ERR 2008 congres (The 36th annual meeting of the European Radiation Research) , Tours, France , Mon, 01/09/2008 to Thu, 04/09/2008
Field-frequency ENDOR spectroscopy of paramagnetic defects in insulating materials , , 16th International Conference on Defects in Insulating Materials (ICDIM) 2008 , Aracaju, Brazil , Sun, 24/08/2008 to Fri, 29/08/2008
On the development of a partial vibrational analysis within a QM/MM approach , , 3rd CMM 'Users Meet Developers' Workshop on QM/MM Simulations , Philadelphia, Pennsylvania, US , Thu, 21/08/2008 to Sat, 23/08/2008
Normal modes in partially optimized systems: the Mobile Block Hessian (MBH) approach , , Workshop on Mechanistic Analysis of Biological Systems with Novel Computational models , Telluride, Colorado, Us , Mon, 24/03/2008 to Fri, 28/03/2008
Zeobuilder & Tracks , , CCP1 Meeting: Molecular Modelling: Tools, GUIs and Visualisation , Daresbury Laboratory, UK , Tue, 11/03/2008 to Thu, 13/03/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Formation mechanisms for new zeolite materials from a molecular modeling perspective , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
2007
First Principle Simulations Of Reactions In Organic Solvents , , AIChE's 2007 Annual Meeting , Salt Lake City, Utah, US , Sun, 04/11/2007 to Fri, 09/11/2007
Using Elementary Reactions to Model Growth Processes of Polyaromatic Hydrocarbons under Pyrolysis Conditions of Light Feedstocks , , AIChE's 2007 Annual Meeting , Salt Lake City, Utah, US , Sun, 04/11/2007 to Fri, 09/11/2007
Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values , , Thermodynamics 2007 , Rueil-Malmaison, France , Wed, 26/09/2007 to Fri, 28/09/2007
New force-field models for biporous zeolites with guest molecules , , Advanced micro- and mesoporous materials , Varna, Bulgaria , Thu, 06/09/2007 to Sun, 09/09/2007
Nanoslab formation from MFI precursors with interacting TPAOH , , Advanced micro- and mesoporous materials , Varna, Bulgaria , Thu, 06/09/2007 to Sun, 09/09/2007
Methanol-to-olefin conversion from first principles: unraveling the complex reaction network , , Europacat VIII , Turku/Abo, Finland , Sun, 26/08/2007 to Fri, 31/08/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , ACS Fall Meeting , Boston, MA, US , Sun, 19/08/2007 to Thu, 23/08/2007
Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model , , 15th International Zeolite Conference , Beijing, China , Sun, 12/08/2007 to Fri, 17/08/2007
Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study , , 10th International Workshop on Electron Magnetic Resonance Of Disordered Systems , Sofia, Bulgaria , Thu, 07/06/2007 to Thu, 14/06/2007
Radiation chemistry on a molecular level: DFT modeling of radical formation in sugars , , 10th International Workshop on Electron Magnetic Resonance Of Disordered Systems , Sofia, Bulgaria , Thu, 07/06/2007 to Thu, 14/06/2007
Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks , , National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry , Thu, 24/05/2007
Hyperfine tensor implementation in CP2K and applications , , Working Group Meeting of COST D37 AIMD4GRID: Ab initio Molecular Dynamics for the grid , Zürich, Switzerland , Thu, 12/04/2007 to Fri, 13/04/2007
Rationalization of the polymerization of acrylates , , 233rd National Meeting of the Cellulose-and-Renewable-Materials-Division of the American-Chemical-Society (ACS) , Chicago, IL, USA , Sun, 25/03/2007 to Thu, 29/03/2007
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
New methods in force-field development , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
The methanol-to-olefin process from theoretical perspective , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
2006
Modeling Elementary Reactions in Coke Formation from First Principles , , AIChE (American Institute of Chemical Engineering) , Industrial Applications of Computational Chemistry and Molecular Simulations , San Francisco (CA), US , Sun, 12/11/2006 to Fri, 17/11/2006
Theoretical study on elementary reaction steps in the methanol-to-olefin process , , 232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass' , San Francisco, California, USA , Sun, 10/09/2006 to Thu, 14/09/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , , 232nd ACS National Meeting, Division of Inorganic Chemistry, Section Organometallic: Catalysis , San Francisco, California, USA , Sun, 10/09/2006 to Thu, 14/09/2006
New developments in the parameterization of force fields based on ab initio training data , , CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials , Lyon, France , Mon, 28/08/2006 to Thu, 31/08/2006
Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5 , , 3rd International conference on Foundations of Molecular Modeling and Simulation (FOMMS 2006) , Blaine, WA, USA , Sun, 09/07/2006 to Fri, 14/07/2006
Ab initio rate coefficients for hydrogen abstraction reactions , , 3rd International conference on Foundations of Molecular Modeling and Simulation (FOMMS 2006) , Blaine, WA, USA , Sun, 09/07/2006 to Fri, 14/07/2006
Density functional theory for quasiparticle properties , , 25th International Workshop on Nuclear Theory , Rila Mountain (Govedartze), Bulgaria , Mon, 26/06/2006 to Sat, 01/07/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Elementary reactions in the MTO process: Are we finally on the right track? , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Identifying radiation-induced radicals in sugars based on ab-initio calculations , , IXth International Workshop on Radiation Damage to DNA , Tekirova, Antalya, Turkey , Sat, 13/05/2006 to Wed, 17/05/2006
Reactivity of Radical Reactions involving Polycyclic Aromatic Hydrocarbons , , Reactivity Symposium, Theoretical aspects of reactivity , Brussels (Belgium) , Wed, 05/04/2006 to Fri, 07/04/2006
2005
Understanding the failure of direct mechanisms in the zeolite-catalysed MTO process through ab initio calculations , , New trends in catalysis , Brussels (Belgium) , Tue, 11/10/2005 to Thu, 13/10/2005
Identification of radiation-induced radicals in crystalline sugars: confronting ab-initio calculations with magnetic resonance experiment , , 9th International workshop on Electron Magnetic Resonance of Disordered Systems (EMARDIS) , Sofia, Bulgaria , Wed, 08/06/2005 to Wed, 15/06/2005
Probing interactions between rare-earth ions in a Cs2NaY1-xErxF6 concentration series, a model system for wide-bandgap solids , , E-MRS 2005 Spring Meeting , Strasbourg, France , Tue, 31/05/2005 to Fri, 03/06/2005
Exploring the possibilities of organic-functionalized zeolites through ab initio calculations , , WOG Contactforum: The active site - from catalyst to reactor , Brussels (Belgium) , Thu, 19/05/2005 to Fri, 20/05/2005
Reactivity Indicators within Density Functional Theory , , School of Chemistry , University of Sydney, Australia , Wed, 09/02/2005
2004
Calculation of hydrocarbon bond dissociation energies in a computationally efficient way , , ICCMSE 2004 , Attica, Greece , Fri, 19/11/2004 to Tue, 23/11/2004
Ab initio study on the chemical properties and possible applications of organic functionalized zeolites , , 3rd EFCATS School of Catalysis , Ustron, Poland , Tue, 21/09/2004 to Sun, 26/09/2004
Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models , , 3rd EFCATS School of Catalysis , Ustron, Poland , Tue, 21/09/2004 to Sun, 26/09/2004
2003
The Car-Parrinello molecular dynamics method and its ability to discover new reaction pathways , , Graduate Course on Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium , Mon, 08/12/2003 to Fri, 12/12/2003
Study of radical defects in crystalline lattices from first principles molecular dynamics simulations , , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels (Belgium) , Sun, 07/09/2003 to Fri, 12/09/2003
Free radical polymerizations: kinetic parameters in terms of the length of the polymer chain (Invited) , , Symposium 'Simulation approaches for investigating the reaction mechanisms and properties of polymers' , Namur, Belgium , Mon, 16/06/2003
Discrete Green's functions approach to saturation in nuclear matter , , ECT-meeting 'Short- and long-range contributions to nuclear binding and saturation' , Trento, Italy , Mon, 02/06/2003 to Sat, 07/06/2003
Nuclear matter, neutron matter, symmetry energy: Green's function calculation versus hole-line expansions (Invited) , , ECT-meeting 'Short- and long-range contributions to nuclear binding and saturation' , Trento, Italy , Mon, 02/06/2003 to Sat, 07/06/2003
Ab initio investigation of chalcogen defects alkali halides , , 11th Meeting of the Benelux EPR Society , Nijmegen, the Netherlands , Thu, 17/04/2003
2002
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy , Sun, 01/09/2002 to Fri, 06/09/2002
Review and recent advances in electron magnetic resonance on saccharides , , 10th Meeting of the Benelux EPR Society , Brussels (Belgium) , Wed, 15/05/2002
Microscopic Study of exchange-correlation functionals in DFT by using Green's function perturbation techniques , , 223rd ACS National Meeting , Orlando, Florida, US , Sun, 07/04/2002 to Thu, 11/04/2002
2001
Self-consistent solution of Dyson's equation up to second order for atomic systems , , Contact Forum WOG-Density Functional Theory , Leuven, Belgium , Mon, 17/09/2001
Ab-initio static and dynamic molecular simulations on elementary radical reactions in the coke formation , , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Self-consistent solution of Dyson's equation up to second order for atomic systems , , Summer School on Density Functional Theory , Caramulo, Portugal , Tue, 28/08/2001 to Sat, 01/09/2001
Ab initio and experimental study on thermally degradable polycarbonates: the effect of substituents on the reaction rates , , POLYMER '01 The New Polymers: Design, Development and Applications , Bath, UK , Mon, 09/04/2001 to Wed, 11/04/2001
Ab initio study of some elementary radical reactions in the coke formation: Influence of internal rotations on the reaction rates , , Spectroscopie en Theorie , Lunteren, The Netherlands , Mon, 29/01/2001 to Tue, 30/01/2001
Ab initio study of some elementary radical reactions in the coke formation: Influence of internal rotations on the reaction rates , , DFT2001 , Vienna, Italy , Sun, 14/01/2001 to Wed, 17/01/2001
2022 - 2024
A new route of the first carbon-carbon bond formation in methanol to olefins: Beyond the methane-formaldehyde mechanism , , 18th International Congress on Catalysis , Lyon + France , Sun, 14/07/2024 to Fri, 19/07/2024
ThermoLIB: a Python platform for a thorough thermodynamic and kinetic characterization of physical and chemical processes in MOFs and COFs , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Understanding and amplifying anomalous behaviour in framework materials through strain engineering , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
High-throughput screening of covalent organic frameworks for carbon capture using machine learning , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Cluster-based learning for disordered metal-organicframeworks at the mesoscale , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Going beyond a pure force field approach to predict adsorption properties in MOFs in the low pressure regime with quantum accuracy , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Dielectric Characterization of Metal-Organic Frameworks and Zeolites for Efficient VOC Sensing: A Theoretical Study on Optical Properties , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
How the Layer Alignment in 2D COF Impacts Its Electronic Properties: Unraveling its Significance in Water Splitting , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Molecular Simulation of Adsorption and Hindered Diffusion in MOFs using Classical Density Functional Theory , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Designing the phase stability in metal-organic frameworks and metal halide perovskites: Two sides of the same strain coin? , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime , , FEARS 2023 , Ghent, Belgium , Thu, 26/10/2023
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime , , EUROMOF 2023 , Granada,Spain , Sun, 24/09/2023 to Wed, 27/09/2023
Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation. , , Fears 2022 , Gent + Belgium , Fri, 28/10/2022
A Reactive Force Field for Alumina Systems , , Blankenberge (Belgium) , Wed, 12/10/2022 to Fri, 14/10/2022
Atomistic insight in the flexibility and heat transport properties of MIL-53(Al) for water-adsorption applications , , MOF2022 , Dresden, Germany , Mon, 05/09/2022 to Tue, 06/09/2022
Computational Study of the Electronic Structure of Co2+ Aqua-Complexes , , DFT2022 , Brussels Belgium , Mon, 29/08/2022 to Fri, 02/09/2022
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks , , WATOC 2020 , Vancouver, Canada , Sun, 03/07/2022 to Fri, 08/07/2022
Instilling flexibility in rigid MOFs through strain field engineering: A case study on crumple zones to relieve stress in UiO-66 , , Molecular Simulation 2022: Present, Past and Future , Erice, Italy , Sat, 25/06/2022 to Wed, 29/06/2022
Force field based GCMC simulation for characterisation of adsorption and separation in MOFs , , 2022 French MOFs, COFs and Porous Polymers conference , Montpellier France , Wed, 08/06/2022 to Thu, 09/06/2022
Computationally modelling hydrogen storage and transport in methane clathrates , , Hydrogen Research Event @ Advanced Engineering 2022 , Antwerp, Belgium , Thu, 12/05/2022
2021
Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites , , Water in Zeolites Workshop , Liblice Castle, Czech Republic , Sun, 19/09/2021 to Wed, 22/09/2021
Mechanistic Insights on the Water-Zeolite Synergy in the Conversion of Biomass-Derived Guaiacol , , Water in Zeolites Workshop , Liblice Castle, Czech Republic , Sun, 19/09/2021 to Wed, 22/09/2021
Tuning terahertz vibrations to control flexibility in soft porous crystals , , EuroMOF2021 , Krakow, Poland (online) , Mon, 13/09/2021 to Wed, 15/09/2021
Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol , , EUROMOF2021 , Online , Mon, 13/09/2021 to Wed, 15/09/2021
Rationalizing the structural organisation of nanoconfined water by tuning the pore architecture of metal-organic frameworks , , EUROMOF2021 , Krakow (online) , Mon, 13/09/2021 to Wed, 15/09/2021
Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites , , FEZA 2021 , Online , Mon, 05/07/2021 to Fri, 09/07/2021
Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites , , FEZA 2021 , online , Mon, 05/07/2021 to Fri, 09/07/2021
Computational investigation into the nuclear magnetic resonance properties of zeolite ferrierite , , MolSim 2021 , Online , Mon, 04/01/2021 to Fri, 15/01/2021
2020
Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol , , Faraday Discussions , Online , Tue, 13/10/2020 to Fri, 16/10/2020
Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , , MolSim 2020 , Amsterdam, The Nederlands , Mon, 06/01/2020 to Fri, 17/01/2020
Construction of a Ready-To-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , , MolSim 2020 , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , , MolSim-2020: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
2019
Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility , , FlexMOF Symposium 2019 , Dresden, Germany , Tue, 03/12/2019 to Thu, 05/12/2019
Structural organisation of water in zirconium-based metal-organic frameworks , , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft-Porous Crystals , , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility , , EuroMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019
Manipulation of interlayer interactions in 2D covalent organic frameworks towards increased crystallinity , , EUROMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , , 5th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO19) , Lausanne, Switzerland , Mon, 30/09/2019 to Wed, 02/10/2019
Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , , EuropaCat 2019 , Aachen, Germany , Sun, 18/08/2019 to Fri, 23/08/2019
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , , ICAMM conference , Rennes, France , Mon, 01/07/2019 to Wed, 03/07/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , ML4MS , Helsinki, Finland , Mon, 06/05/2019 to Fri, 10/05/2019
Structural organisation of water in zirconium-based metal-organic frameworks , , MOFSIM2019 , Ghent, Belgium , Thu, 11/04/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , , MOFSIM 2019 , Ghent, Belgium , Thu, 11/04/2019
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , MOFSIM , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Insight in heterogeneous photocatalysis by anchoring a photoactive Ru-complex on a Covalent Triazine Framework , , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Nuclear quantum effects in metal-organic frameworks , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Comparing Different Machine Learning Force Fields: A Case Study of Aluminium , , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites , , NCCC XX , Noordwijkerhout,The Netherlands , Mon, 04/03/2019 to Wed, 06/03/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , , MOLSIM2019 , Amsterdam, The Netherlands , Thu, 10/01/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , MOLSIM2019 , Amsterdam, Netherlands , Mon, 07/01/2019 to Fri, 18/01/2019
2018
Comparing different machine learning force fields: a case study of aluminium , , The 34th Winter School in Theoretical Chemistry: Machine Learning , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
Machine learning and materials science: ab initio screening to microstructure analysis , , 34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
Insight in heterogeneous photo catalysis by anchoring a photo active Ru-complex on a Covalent Triazine Framework , , Computational spectroscopy: bridging theory and experiment , Como, Italy , Sun, 09/09/2018 to Fri, 14/09/2018
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , , Computational spectroscopy: bridging theory and experiment , Como, Italy , Sun, 09/09/2018 to Fri, 14/09/2018
Nuclear quantum effects in metal-organic frameworks , , Ab initio Modeling in Solid State Chemistry , Torino, Italy , Wed, 05/09/2018
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , , Ab initio modeling in solid state chemistry , Torino, Italy , Sun, 02/09/2018 to Fri, 07/09/2018
Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines , , Cecam Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications , Paris, France , Wed, 11/07/2018 to Fri, 13/07/2018
Nuclear quantum effects in metal-organic frameworks , , Path Integral Quantum Mechanics: From the Basics to the Latest Developments , Lausanne, Switzerland , Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks , , Solvay New Horizons Lectures in Chemistry , Zwijnaarde, Belgium , Fri, 01/06/2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , , NCCC XIX , Noordwijkerhout,The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
Unraveling the preferred reaction pathways in H-ZSM-5 catalyzed alkene cracking , , XIXth Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
Tree tensor networks in ab initio quantum chemistry , , Numerical Methods in Strongly Correlated Quantum Systems , Marburg, Germany , Mon, 19/02/2018 to Fri, 23/02/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , , QCB13 , Brussels, Belgium , Tue, 30/01/2018
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5 , , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018
2017
Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms , , Euromof 2017 , Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Investigating the outstanding dynamic behavior of protons on UiO-66 defective sites , , EuroMOF 2017 , Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Correlation functions and inner products in integrable Richardson-Gaudin models , , Correlation functions of quantum integrable systems and beyond , Lyon, France , Mon, 23/10/2017 to Thu, 26/10/2017
A Multionjective search for alternative tungsten alloys in nuclear fusion , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Effect of anharmonicity on adsorption and reaction thermodynamics on solid surfaces , , SUNCAT Summer Institute 2017: Fundamentals and Applications of Heterogeneous Catalysis , Stanford University, CA, USA , Mon, 14/08/2017 to Fri, 18/08/2017
Making 2-electron response reduced density matrices N-representable , , International Summer School in Electronic Structure Theory: Electron Correlation in Physics and Chemistry , Aussois, France , Sun, 18/06/2017 to Sat, 01/07/2017
Towards an anharmonic description of entropy , , SUNCAT Scientific Advisory Board Meeting , Stanford, USA , Thu, 18/05/2017 to Fri, 19/05/2017
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications , , International Workshop on Machine Learning for Materials Science , Espoo, Finland , Wed, 08/03/2017 to Thu, 09/03/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Defect engineering of UiO-66 using 4-sulfobenzoic acid , , Netherlands Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
On the nature and stability of butene cracking intermediates in H-ZSM-5 , , FEARS2017 , Ghent, Belgium , Wed, 15/02/2017
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , , MARVEL School on Variationally Enhanced Sampling 2017. , Lugano, Switzerland , Tue, 14/02/2017 to Fri, 17/02/2017
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , , MARVEL School on Variationally Enhanced Sampling 2017 , Lugano, Switzerland , Tue, 14/02/2017 to Fri, 17/02/2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals , , MolSim 2017 , Amsterdam The Netherlands , Mon, 09/01/2017 to Fri, 20/01/2017
2016
Study of strongly correlated spin systems using cluster density matrix embedding theory , , International School on Tensor Product State Simulations of Strongly Correlated Systems , Dresden, Germany , Tue, 01/11/2016 to Sat, 05/11/2016
Diffusion of O2 in cell membranes , , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
The cationic ring opening of 2-oxazolines: a theoretical rationalisation , , Chemical Research in Flanders , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Ab initio study on the impact of a mixed water methanol feed on olefin formation during the MTO process , , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites in UiO-66 with their application in catalysis , , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Making 2-electron response reduced density matrices N-representable , , Summer School Modern Wavefunction Methods in Electronic Structure Theory , Gelsenkirchen, Germany , Mon, 03/10/2016 to Sat, 08/10/2016
Error estimates for density-functional theory predictions of surface energy and work function , , ADIS 2016 , Tegernsee, Germany , Mon, 03/10/2016 to Fri, 07/10/2016
A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution , , ADIS 2016 , Tegernsee, Germany , Mon, 03/10/2016 to Fri, 07/10/2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations , , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , , Annual IAP meeting , Liège, Belgium , Mon, 12/09/2016
Quality control: Has your DFT code been Δ-approved? , , IAP Annual Meeting , Liège, Belgium , Mon, 12/09/2016
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , , IAP Day 2016 - final meeting , Liège, Belgium , Mon, 12/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5 , , IAP Annual Meeting , Luik, Belgium , Mon, 12/09/2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , , MOF2016 , Long Beach, CA, USA , Sun, 11/09/2016 to Thu, 15/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , , Theory and Applications of Computational Chemistry 2016 , Seattle, WA, USA , Wed, 31/08/2016
Advanced Molecular Simulations of Reaction Mechanisms and Complex Reaction Environments in the Methanol to Olefins Process , , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Stereoselectivity in furfuryl cation (4+3) cycloadditions , , ECHC 2016 XXVII European Colloquium on Heterocyclic Chemistry , Amsterdam, Netherlands , Sun, 03/07/2016 to Wed, 06/07/2016
Ab initio computed AIM densities as the basis for complete non-covalent force fields , , Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids , Nancy, France , Mon, 20/06/2016 to Thu, 23/06/2016
Read-Green resonances in an integrable superconductor coupled to a bath , , ISQS-24 , Prague, Czech Republic , Tue, 14/06/2016 to Sat, 18/06/2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations , , CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application , Lausanne, Switzerland , Mon, 13/06/2016 to Fri, 17/06/2016
Read‐Green resonances in a topological superconductor coupled to a bath , , General Scientific Meeting 2016 of the Belgian Physical Society , Ghent, Belgium , Wed, 18/05/2016
The High-Throughput approach to Computational Materials Design , , General Scientific Meeting 2016 of the Belgian Physical Society , Ghent, Belgium , Wed, 18/05/2016
Tuning vacancy trapping by impurities in Si and Ge through high-throughput selection , , EMRS Spring Meeting 2016 , Lille, France , Mon, 02/05/2016 to Fri, 06/05/2016
Generation of S-containing bidentate ligands on a Periodic Mesoporous Organosilica (PMO) support: heterogenization of Ru(III) as a selective oxidation catalyst in water , , Doctoral Symposium, Faculty of Sciences , Ghent , Thu, 17/03/2016
Impact of a mixed water methanol feed on olefin formation during the MTO process , , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherland , Mon, 07/03/2016 to Wed, 09/03/2016
Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study , , NCCC XVII , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development , , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Extracting complete non-covalent force fields from ab initio computed electron densities , , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , , MolSim 2016: Understanding Molecular Simulations , Amsterdam, Netherland , Wed, 06/01/2016 to Fri, 15/01/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks , , MolSim , Amsterdam, Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , , MolSim 2016: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016
2015
pKa calculations based on advanced MD simulations , , CHAINS 2015 , Veldhoven, Amsterdam , Tue, 01/12/2015 to Wed, 02/12/2015
Predicting sound in planetary inner cores using quantum physics , , VSC user day , Antwerp, Belgium , Mon, 30/11/2015
pKa calculations based on advanced MD simulations , , Holland Research School of Molecular Chemistry Symposium 2015 , Vrije Universiteit, Amsterdam, The Netherlands , Thu, 05/11/2015
Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexaned icarb oxylate linkers , , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany , Sun, 11/10/2015 to Wed, 14/10/2015
Active site genesis within UiO-66 type Metal-Organic Frameworks: a theoretical rationalization , , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany , Sun, 11/10/2015 to Wed, 14/10/2015
Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks , , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany , Sun, 11/10/2015 to Wed, 14/10/2015
Extracting complete non-covalent force fields from ab initio computed electron densities , , Euromat2015 , Warschau, Poland , Mon, 21/09/2015 to Wed, 23/09/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , , IAP Annual meeting , Hasselt , Fri, 11/09/2015
'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio study on the nature of intermediates in zeolite catalyzed butene cracking , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density , , Annual IAP Meeting , Hasselt, Belgium , Fri, 11/09/2015
Understanding Experiments: the Power of First Principle Simulations of Metal-Organic Frameworks , , IAP Annual meeting , Hasselt, Belgium , Fri, 11/09/2015
'Quality control: Has your DFT code been Δ-approved? , , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015
Non‐orthogonal geminal wavefunctions from Richardson‐Gaudin integrability , , European Summerschool in Quantum Chemistry , Palermo, Sicily, Italy , Sun, 06/09/2015 to Sat, 19/09/2015
Toward a more accurate computational description of adsorption in Brønsted acid zeolites , , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA , Sun, 09/08/2015 to Fri, 14/08/2015
A comparison of barostats for the mechanical characterisation of MOFs , , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics , , Next generation quantum based molecular dy-namics: challenges and perspectives , Bremen, Germany , Mon, 13/07/2015 to Fri, 17/07/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Static and dynamic study of alkene cracking intermediates in H-ZSM-5 , , 9th International Conference on Chemical Kinetics (ICCK 2015) , Ghent, Belgium , Sun, 28/06/2015 to Thu, 02/07/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , , XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015 , Krutyń, Poland , Sun, 14/06/2015 to Sat, 20/06/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , 17th International Krutyn Summer School , Polen, Kruyn , Sun, 14/06/2015 to Sat, 20/06/2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights , , Flexibility and disorder in Metal-Organic Frameworks , Paris, France , Wed, 03/06/2015 to Fri, 05/06/2015
Carbon Capture Turned Upside Down with HALD: High-temperature Adsorption & Low-temperature Desorption , , Gordon Research Conference , Easton, MA, USA , Sun, 31/05/2015 to Fri, 05/06/2015
Low dimensional physics in Metal-Organic Frameworks: a DFT study of breathing MIL-47 , , Belgian Physical Society Meeting 2015 , Liège, Belgium , Wed, 13/05/2015
Dynamic ab initio study on the influence of acid strength on MTO conversion in H-SAPO-5 and H-SSZ-24 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Ab initio study on the influence of water on methanol conversion in H-SAPO-34 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Selective Catalytic Reduction of NOx: nature and location of Cu in CuSSZ-13 using Molecular Dynamics , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
An integrability-based class of non-orthogonal geminal wavefunctions for the description of strongly-correlated systems , , FOR1807 , Würzburg, Germany , Mon, 23/02/2015 to Thu, 26/02/2015
Combining Projector Quantum Monte Carlo with Tensor Network methods , , FOR1807 , Würzburg, Germany , Mon, 23/02/2015 to Thu, 26/02/2015
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany , Sun, 01/02/2015 to Thu, 05/02/2015
the Delta-benchmark: precision assessment of DFT solid state codes , , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany , Sun, 01/02/2015 to Thu, 05/02/2015
Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals , , Euro-TMCS I , Granada, Spain , Wed, 28/01/2015 to Fri, 30/01/2015
Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings , , 2nd Euro-Asia Zeolite Conference , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , , MolSim 2015: Understanding Molecular Simulations , Amsterdam, The Netherlands , Mon, 05/01/2015 to Fri, 16/01/2015
2014
From Accurate Models to Zero Emissions , , 15th FEA Research Symposium , Gent, Belgium , Fri, 05/12/2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge , , FEA Research Symposium 2014 , Ghent, Belgium , Fri, 05/12/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , , International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30) , Tokyo, Japan , Mon, 10/11/2014 to Tue, 11/11/2014
Complete non-bonding force field derived from monomer electron densities , , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input , , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core , , Ab Initio Description of Iron and Steel 2014 , Ringberg, Germany , Sun, 26/10/2014 to Fri, 31/10/2014
Theoretical Rationalization of the Propagation Rate Order of 2-Methyl-2-oxazoline and a Methyl Ester Functionalized 2-Oxazoline in Cationic Ring-opening Polymerizations , , XIth Chemical Physics Congress (CPC-XI) , Istanbul, Turkey , Fri, 17/10/2014 to Sat, 18/10/2014
Quasi-1D physics in breathing metal-organic frameworks , , DZA 2014 meeting , Ghent, Belgium , Tue, 07/10/2014
Mobility of the active centre in Cu-SSZ-13 as catalyst material in the Selective Catalytic Reduction of NOx by ammonia , , Dutch Zeolite Association 2014, Ghent, Belgium , Ghent, Belgium , Tue, 07/10/2014
Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process , , DZA14 meeting (Dutch Zeolite Association) , Gent, Belgium , Tue, 07/10/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil , , Meeting of the Dutch Zeolite Association: on Hybrids and zeolites , Ghent, Belgium , Tue, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , Tue, 07/10/2014
Enhanced base catalytic activity of M2(BTC)(NO3)(DMF) via controlled structure modification , , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5 , , Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014) , Ghent, Belgium , Tue, 07/10/2014
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
An efficient protocol to derive reliable additive nonbonding force fields , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
How to ensure the accuracy of polarizable force fields? , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Position-dependent diffusion profiles in inhomogeneous media , , 6 th FEZA Conference 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input , , MOF2014 , Kobe, Japan , Sun, 28/09/2014 to Wed, 01/10/2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge , , 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014) , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
The 245 keV level of 111Cd: nuclear quadrupole moment and its error bar , , 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014) , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
Computational Study of the Reversible Opening-Closing of the COK-14 zeolite. , , IAP meeting , Louvain-La-Neuve , Fri, 19/09/2014
Interaction of pH-indicators with polymers: influence of substituents , , IAP P7/05 Annual Meeting , Louvain-la-Neuve, Belgium , Fri, 19/09/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , , IAP P7/05 , Louvain La Neuve, Belgium , Fri, 19/09/2014
Active site engineering of UiO-66 type metal-organic frameworks by intentional creation of defects: A theoretical rationalization , , IAP P7/05 , Louvain La Neuve, Belgium , Fri, 19/09/2014
Theoretical Rationalization of the Cationic Ring-opening Polymerization of a Methyl Ester Functionalized 2-Oxazoline Monomer , , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
The influence of immobilization on the selectivity of Jacobsen-salen complexes , , IAP meeting 2014 , Louvain la Neuve Belgium , Fri, 19/09/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil , , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
An efficient protocol to derive reliable additive nonbonding force fields , , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks , , IAP P7/05 Annual meeting 2014 , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach , , FEZA2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , 6th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra , , 6 th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
High-pressure equations of state for iron and the interior structure of super-Earths , , European Planetary Science Congress , Cascais, Portugal , Sun, 07/09/2014 to Fri, 12/09/2014
Exploring the phase diagram of the p_x + ip_y pairing Hamiltonian by linking the eigenstates to associated bosonic states. , , 30th International Colloquium on Group Theoretical Methods in Physics , Ghent, Belgium , Mon, 14/07/2014 to Fri, 18/07/2014
PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers , , Promoting Female excellence in Theoretical and Computational Chemistry II , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
Synergy of interaction between point defects, carbon and typical alloying elements of Fe-based steels , , COSIRES 2014: Computer Simulation of Radiation Effects in Solids , Alicante, Spain , Sun, 08/06/2014 to Fri, 13/06/2014
Projector quantum Monte Carlo with matrix product states , , Low-scaling and Unconventional Electronic Structure Techniques Conference , Telluride, CO, USA , Sun, 01/06/2014 to Thu, 05/06/2014
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , , Low-scaling and Unconventional Electronic Structure Techniques Conference , Telluride, CO, USA , Sun, 01/06/2014 to Thu, 05/06/2014
Interaction of moving dislocations with perfect dislocation loops in austenitic alloys FeNiCr , , XLIV Tulinov conference. Physics of interaction of charged particles with crystals , Moscow, Russia , Tue, 27/05/2014 to Thu, 29/05/2014
Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability , , 247th ACS National Meeting & Exposition , Dallas, USA , Sun, 16/03/2014 to Thu, 20/03/2014
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling , , Long time dynamics from short time simulations , Lugano, Switzerland , Wed, 12/03/2014 to Fri, 14/03/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5 , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Modeling aldol condensations in UiO-66 type materials , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations , , Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences , Veldhoven, The Netherlands , Mon, 10/02/2014 to Tue, 11/02/2014
Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe , , International Conference: Towards Reality in Nanoscale Materials VII , Levi, Finland , Mon, 10/02/2014 to Wed, 12/02/2014
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications , , Quantum Chemistry in Belgium , Namur, Belgium , Thu, 23/01/2014
Modeling aldol condensations in UiO-66 type materials , , MolSim2014 , Amsterdam, The Netherlands , Mon, 06/01/2014 to Fri, 17/01/2014
2013
A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors , , (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013 , Ghent, Belgium , Fri, 06/12/2013
Ligand engineering of colloidal nanocrystals , , 14th UGent FEA PhD Symposium , Ghent Belgium , Fri, 06/12/2013
Ab initio modeling of fusion reactor materials: Unravelling the hydrogen retention mechanisms , , International Conference on Scientific Computing 2013 , Paphos, Cyprus , Tue, 03/12/2013 to Fri, 06/12/2013
Interpreting the phase diagram of the p_x + ip_y pairing Hamiltonian by deforming the pairing algebra. , , The "March" meeting , Namur, Belgium , Thu, 21/11/2013 to Sat, 23/11/2013
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , , Structure-property relationships of molecular precursors to organic electronics , Lausanne, Switzerland , Tue, 22/10/2013 to Fri, 25/10/2013
Interaction of minor alloying elements with lattice defects in ferritic high-Cr steels: ab initio study , , 16th International Conference On Fusion Reactor Materials , Beijing, China , Sun, 20/10/2013 to Sat, 26/10/2013
Modelling the interaction of radiation defects with dislocation in Fe-10Ni-20Cr alloys , , 16th International Conference On Fusion Reactor Materials , Beijing, China , Sun, 20/10/2013 to Sat, 26/10/2013
Vibrational fingerprint of spectroscopic properties , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Towards Better Drug Delivery Systems: Theoretical Calculations on the Cationic Ring-opening Polymerization of Poly(2-oxazoline)s , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Triazolinediones for Irreversible and Reversible Linking in polymers: Theoretical Rationalization , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Halochromic properties of sulfonphthaleine dyes , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Detail insight in the catalytic activity of UiO-66 type materials , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications , , 15th International Conference on Density Functional Theory and its Applications , Durham, UK , Mon, 09/09/2013 to Fri, 13/09/2013
Fractionally Occupied 1DM Analysis with Constrained Optimization , , DFT2013 , Durham, UK , Mon, 09/09/2013 to Fri, 13/09/2013
Atom-Condensed Kohn Sham DFT approximated to second order , , DFT2013 , Durham, UK , Mon, 09/09/2013 to Wed, 13/11/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , , Molecular Kinetics 2013 , Berlin, Germany , Mon, 02/09/2013 to Thu, 05/09/2013
Benchmark Set for Accuracy Assessment of DFT Codes and Methods , , (presenting author: S. Cottenier), 20th Wien2k Workshop , State College (PA), USA , Mon, 12/08/2013 to Thu, 15/08/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA , Sun, 11/08/2013 to Fri, 16/08/2013
Computational Rationalization of the Ring Transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams , , 44th IUPAC World Chemistry Congress , Istanbul, Turkey , Sun, 11/08/2013 to Fri, 16/08/2013
Computational Approach of the Inverse Sigma Transformation of Zeolites , , IZC17 , Moscow, Russia , Sun, 07/07/2013 to Fri, 12/07/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , IZC17 , Moscow, Russia , Sun, 07/07/2013 to Fri, 12/07/2013
Lithium as a Trojan Horse for Aluminum Incorporation in Zeolites , , IZC17 , Moscow, Russia , Sun, 07/07/2013 to Fri, 12/07/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , GRC Meeting on Electron Distribution & Chemical Bonding , Les Diablerets, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013
Reduced Density Matrix Optimization for the Two-Dimensional Hubbard Model , , MQM 2013 , Lugano, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics , , 23rd North American Catalysis Society Meeting (NAM23) , Louisville, Kentucky, USA , Sun, 02/06/2013 to Fri, 07/06/2013
Variational Determination of the Two-Particle Reduced Density Matrix on the GPU , , MQM 2013 , Lugano, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots , , EMRS Spring Meeting 2013 , Strasbourg France , Mon, 27/05/2013 to Fri, 31/05/2013
Trapping of H on dislocations and grain boundaries in W alloys: an atomistic study , , 14th International Conference on Plasma-Facing Materials and Components for Fusion Applications , Julich, Germany , Mon, 13/05/2013 to Fri, 17/05/2013
pH-sensitive dyes in aqueous solution , , Time Dependent - Density Functional Theory conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013
Vibrational Fingerprint of Spectroscopic Properties , , TD-DFT , Nantes , Tue, 23/04/2013 to Fri, 26/04/2013
Materials for Energy: The Role of Computational Materials Design , , (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge , Brussels, Belgium , Sat, 20/04/2013
Design of enantioselective catalysts in MOF architectures: a combined theoretical and experimental approach , , NCCC XIV , Noordwijkerhout, The Netherlands , Mon, 11/03/2013 to Wed, 13/03/2013
Immobilization of a homogeneous enantioselective catalysts on a large pore Metal-Organic Framework , , NCCC XIV , Noordwijkerhout, The Netherlands , Mon, 11/03/2013 to Wed, 13/03/2013
Modelling the effect of linker substituents on reactions in MOFs , , Hybrid Materials , Sorrento, Italy , Sun, 03/03/2013 to Thu, 07/03/2013
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations , , CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland , Sun, 03/02/2013 to Fri, 08/02/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , CUSO School - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland , Sun, 03/02/2013 to Fri, 08/02/2013
DFT calculations on Aziridines within the supermolecule approach , , MolSim-2013 , Amsterdam, The Netherlands , Mon, 07/01/2013 to Fri, 18/01/2013
2012
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan , , New insights on metals under extreme conditions , Paris, France , Thu, 13/12/2012 to Sat, 15/12/2012
Interaction of Dislocations with Frank Loops in FeNiCr Austenitic Alloys , , MMM-2012 (Multiscale Materials Modeling) , Biopolis, Singapore , Mon, 15/10/2012 to Fri, 19/10/2012
Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al) , , MOF2012 , Edinburgh, United Kingdom , Sun, 16/09/2012 to Wed, 19/09/2012
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points , , MOF2012 , Edinburgh UK , Sun, 16/09/2012 to Wed, 19/09/2012
A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity , , MOF2012 , Edinburgh UK , Sun, 16/09/2012 to Wed, 19/09/2012
Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework: NH2-MIL-47 , , MOF2012 , Edinburgh UK , Sun, 16/09/2012 to Wed, 19/09/2012
Design of enantioselective catalysts in MOF architectures: a combined theoretical and experimental approach , , MOF2012 , Edinburgh UK , Sun, 16/09/2012 to Wed, 19/09/2012
A new approach towards basic metal-organic frameworks , , MOF2012 , Edinburgh, UK , Sun, 16/09/2012 to Wed, 19/09/2012
Mechanism of NOx Chemisorption on Solid Phosphotungstic Acid , , (presenting author: L. Joos), SMARTER 3 Conference , Versailles, France , Mon, 10/09/2012 to Thu, 13/09/2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6 , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Pragmatic band gap calculations as a sieve for experimental tabulations , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
DFT calculations on Aziridines within the supermolecule approach , , Theory and Applications of Comoutational Chemistry (TACC-2012) , Pavia, Italy , Sun, 02/09/2012 to Fri, 07/09/2012
Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study , , Theory and Applications of Computational Chemistry (TACC-2012) , Pavia, Italy , Sun, 02/09/2012 to Fri, 07/09/2012
Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , , BOSS XIII - Belgian Organic Synthesis Symposium , KU Leuven Belgium , Sun, 15/07/2012 to Fri, 20/07/2012
Perturbations on the superconducting state of metallic nanoparticles: a canonical Richardson-Gaudin approach , , International symposium on small particles and inorganic clusters XVI , Leuven Belgium , Sun, 08/07/2012 to Fri, 13/07/2012
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Mechanistic investigation of the enantioselective titaniumtartrate catalyst , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Thermodynamics of "breathing" of metal-organic frameworks: free energy model for adsorption induced transitions , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34 , , 14th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-14) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Trans effect: withdrawing electrons from the reactive region , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
CHARACTERIZATION OF RADIATION DEFECTS IN Fe-BASED AUSTENITIC ALLOYS , , COSIRES 2012 (COmputer SImulations of Radiation Effects in Solids) , Santa Fe, USA , Sun, 24/06/2012 to Fri, 29/06/2012
Structural trends and band gaps within the Al-Zn-O system , , ICAMM 2012 & VASP Workshop , Nantes, France , Mon, 11/06/2012 to Sat, 16/06/2012
Selectivity prediction: making the comparison between extended cluster and periodic calculations , , ICAMM 2012 & VASP Workshop , Nantes, France , Mon, 11/06/2012 to Fri, 15/06/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , , (presenting author: K. Lejaeghere), BPS 2012 , Brussels, Belgium , Wed, 30/05/2012
Molecular dynamics modelling of interaction of dislocations with radiation defects in austenitic alloys FeNiCr , , ХХXXII Tulinov conference. Physics of interaction of charged particles with crystals , Moscow, Russia , Tue, 29/05/2012 to Thu, 31/05/2012
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations , , Networking Tensor Networks: Many-Body Systems and Simulations , Benasque, Spain , Mon, 07/05/2012 to Fri, 18/05/2012
Reduced density matrix optimization for strongly correlated systems: a study of the one-dimensional Hubbard model , , Networking tensor networks: many-body systems and simulations , Benasque, Spain , Sun, 06/05/2012 to Sat, 19/05/2012
Using density functional theory for estimating force field parameters , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Free energy profile of "breathing" flexible porous frameworks , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Three particles constraint as linear inequalities in v2DM optimization , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Trans effect: withdrawing electrons from the reactive region , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study , , DFTM2012 , Gent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Variational density study of the one-dimensional Hubbard model: the need for three-particle constraints , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
The ground state elemental crystals as a benchmark set for solid state DFT properties , , DFTM2012 , Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Synthesis of new Vanadium containing Metal Organic Frameworks (V-MOFs) for applications in oxidation catalysis and adsorption/separation processes , , Doctoral Symposium WE , Ghent Univeristy, Faculty of Science, Ghent, Belgium , Thu, 22/03/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions , , QCB10 , Brussels, Belgium , Fri, 10/02/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , , QCB10 , Brussels, Belgium , Fri, 10/02/2012
The pH-sensitive properties of azo dyes in aqueous environment , , QCB10 , Brussel , Fri, 10/02/2012
The pH-sensitive properties of azo dyes in aqueous environment , , Molsim2012 , Amsterdam , Mon, 09/01/2012 to Fri, 20/01/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst , , MolSim 2012 , Amsterdam, NL , Mon, 09/01/2012 to Fri, 20/01/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , , MOLSIM 2012 - Understanding Molecular Simulations , Amsterdam, the Netherlands , Mon, 09/01/2012 to Fri, 20/01/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , , MolSim2012 , Amsterdam , Mon, 09/01/2012 to Fri, 20/01/2012
2011
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 01/12/2011 to Fri, 02/12/2011
Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 01/12/2011 to Fri, 02/12/2011
2.5-index conditions in a variational density matrix study of the one-dimensional Hubbard model , , RPMBT16 , San Carlos de Bariloche, Argentina , Mon, 28/11/2011 to Mon, 05/12/2011
Static correlation in the Faddeev Random Phase Approximation , , RPMBT16 , San Carlos de Bariloche, Argentina , Mon, 28/11/2011 to Mon, 05/12/2011
Longitudinal static (hyper)polarizabilities of one-dimensional chemical systems, obtained with SU(2)xU(1) invariant matrix product states , , RPMBT16 , San Carlos de Bariloche, Argentina , Mon, 28/11/2011 to Mon, 05/12/2011
Electronic effects of ligand substitution on Lewis acid catalysis with metal-organic frameworks , , IAP Annual Meeting , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , , Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
Introducing BSSE as an extra energy term in molecular dynamics , , IAP Annual Meeting , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
Selectivity prediction for the citronellal cyclization on various catalysts , , IAP Annual Meeting , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
Plastic deformation of Fe-Ni-Cr alloys under irradiation: atomic-level study , , Day of the PhD's 2011, SCK-CEN , Mol, Belgium , Thu, 06/10/2011
Peptide Deamidation: Effect of Neighboring Residues , , Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa) , Konstanz, Germany , Wed, 28/09/2011 to Sat, 01/10/2011
Deamidation of Peptides: Succinimide Hydrolysis Pathways , , CPMD 2011 , Barcelona, Spain , Mon, 05/09/2011 to Fri, 09/09/2011
Faddeev Random Phase Approximation for Molecules , , ISTCP-VII , Waseda, Japan , Fri, 02/09/2011 to Sat, 08/10/2011
Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide , , 14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Athens, Greece , Mon, 29/08/2011 to Fri, 02/09/2011
Modeling Ring-chain-ring Tautomerization of N-(o-aryl)-4-Hydroxy-2-oxazolidinone Derivatives , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
Competitive Pathways For Peptide Deamidation , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
Monte carlo simulations to understand "breathing" phenomenon of metal organic Frameworks , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47 , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34 , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Molecular modeling of enantioselective catalysis in chiral MOFs , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Effect of linker substituents on the epoxidation performance of V-MIL-47 , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study , , 5th symposium on Theoretical Biophysics (TheoBio 2011) , Madeira, Portugal , Wed, 08/06/2011 to Sun, 12/06/2011
Study of structure-function relationships in interleukin 34, a novel cytokine , , 2nd Belgian Biophysical Society Young Scientist Day , Ghent Belgium , Tue, 31/05/2011
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , Umicore Scientific Awards Ceremony , Brussels, Belgium , Thu, 31/03/2011
Molecular modeling of enantioselective catalysis in chiral MOFs , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Modelling citronellal cyclization in Cu3(BTC)2 , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47 , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
First principle study on the kinetics of zeolite-catalyzed methylation reactions , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Predicting breathing with MOFs with Monte Carlo simulations , , 2011 Mini Stat Mech Meeting , Berkeley, California, US , Fri, 14/01/2011 to Sun, 16/01/2011
2010
Metal Organic frameworks as catalysts for alkene epoxidations , , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system , , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates , , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Developement of reliable force fields for molecular simulations of metal-organic frameworks , , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Modeling citronellal cyclization in Cu3BTC2 and UiO-66 , , IAP FS2 6/27 Annual Network Meeting , Brussels, Belgium , Mon, 29/11/2010 to Tue, 30/11/2010
Computationele zoektocht naar een waardig alternatief voor staal , , ie-prijzen 2010 , Brussels, Belgium , Thu, 25/11/2010
Crystalline Fe under TPa pressures: simple or complex? , , Ab initio modelling of iron and steel (ADIS) 2010, 468th Wilhelm und Else Heraeus-Seminar , Ringberg Castle, Tegernsee, Germany , Sun, 24/10/2010 to Fri, 29/10/2010
LC-MS characterization and cell-binding properties of chelate modified somatropin , , International Symposium on Drug Analysis , Antwerp, Belgium , Tue, 21/09/2010 to Fri, 24/09/2010
Revisiting the EFG at Cd sites in metals: TDPAC experiments, APW+lo calculations and the nuclear quadrupole moment of 245 keV excited state of 111Cd , , 3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions , CERN, Geneva, Switzerland , Mon, 13/09/2010 to Fri, 17/09/2010
Crystalline Fe under TPa pressures: simple or complex? , , Psi-k Conference , Berlin, Germany , Sun, 12/09/2010 to Thu, 16/09/2010
Electron penetration into the nucleus and its effect on the quadrupole interaction , , Psi-k Conference , Berlin, Germany , Sun, 12/09/2010 to Thu, 16/09/2010
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
A detailed study of the catalytic performance of V, Co and Cu MOFs in the oxidation of cyclohexene , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
The metabolisation of different iodinated peptide species , , 31st European Peptide Symposium , Copenhagen, Denmark , Sun, 05/09/2010 to Thu, 09/09/2010
How does alkene epoxidation with TBHP occur in MIL-47? , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
A new challenge to molecular spectroscopy: The quadrupole shift as a second order correction to the isomer shift , , High Resolution Molecular Spectroscopy 2009 , Castellamare di Stabia, Italy , Tue, 31/08/2010 to Sat, 04/09/2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian , , Gordon Research Conference - Computational Chemistry , Les Diablerets, Switzerland , Sun, 29/08/2010 to Fri, 03/09/2010
Ab initio calculations on the enthalpy of formation in the FeCr-system , , CAMD Summer School 2010 , Lyngby, Denmark , Sat, 14/08/2010 to Fri, 20/08/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , CAMD Summer School 2010 , Lyngby, Denmark , Sat, 14/08/2010 to Fri, 20/08/2010
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites , , IZC16 & IMMS7 , Sorrento, Italy , Sun, 04/07/2010 to Fri, 09/07/2010
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
QM Metadynamics Study on Succinimide Hydrolysis , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , OCAS PhD Day , Zelzate, Belgium , Thu, 10/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , , Frontiers of Chemistry (P042) , Paris, France , Fri, 21/05/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT , , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
Theoretical study of adsorption complexes in H-ZSM-5 , , XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
HPLC-MS characterisation of chelate modified somatropin , , 10th Flemish youth conference of chemistry , Blankenberge, Belgium , Mon, 01/03/2010 to Tue, 02/03/2010
Development of metal organic frameworks as heterogeneous catalysts , , XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5 , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Which role do excited states play in radiation damage to organic solid-state compounds? , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2009
DFT insight into the mechanism towards the synthesis of the conjugated electroluminescent polymer PPV , , IAP-PAI P6/27 Annual Meeting , Leuven, Belgium , Mon, 14/12/2009 to Tue, 15/12/2009
Deconvolution of spectra derived from molecular dynamics , , IAP-PAI P6/27 Annual Meeting , Leuven, Belgium , Mon, 14/12/2009 to Tue, 15/12/2009
A study of liquids on an atomic scale: molecular dynamics on organic solvents , , FirW PhD symposium 2009 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 09/12/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , , Comp.Chemistry Summer School , Essen, Germany , Tue, 22/09/2009 to Fri, 25/09/2009
Ab-initio study of Cr(CN)6 centers in NaCl crystals , , Comp.Chemistry Summer School , Essen, Germany , Tue, 22/09/2009 to Fri, 25/09/2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , , International Symposium on Relations between Homogeneous and Heterogeneous Catalysis XIV , Stockholm, Sweden , Sun, 13/09/2009 to Fri, 18/09/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
Electron Magnetic Resonance study of the Structure and Thermal Stability of Radiation-Induced Free Radicals in Trehalose Single Crystals , , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals , , European conference on the spectroscopy of biological molecules , Palermo, Italy , Fri, 28/08/2009 to Wed, 02/09/2009
Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve , , Workshop on Quantum Marginals and Density Matrices , Toronto, Canada , Mon, 27/07/2009 to Fri, 31/07/2009
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , , 7th Canadian Computational Chemistry Conference , Halifax, Canada , Mon, 20/07/2009 to Fri, 24/07/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations , , 13th ICQC congres , Helsinki, Finland , Mon, 22/06/2009 to Sat, 27/06/2009
Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment , , 13th ICQC congres , Helsinki, Finland , Mon, 22/06/2009 to Sat, 27/06/2009
Adsorption behaviour of xylene isomers in MIL-47 from a theoretical perspective , , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Variational determination of the second-order density matrix , , CSC2009 , Hamilton (Toronto), Canada , Sat, 30/05/2009 to Wed, 03/06/2009
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke? , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5 , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
An efficient approach for the calculation of frequencies in macromolecules , , MolSim 2009 course , Universiteit Amsterdam, The Netherlands , Mon, 05/01/2009 to Fri, 16/01/2009
2008
A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates , , 12th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 04/12/2008 to Fri, 05/12/2008
A study of liquids on an atomic scale: molecular dynamics on organic solvents , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2008
An efficient approach for the calculation of frequencies in macromolecules , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , , 4th International FEZA Conference , Paris, France , Tue, 02/09/2008 to Sat, 06/09/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , , 4th International FEZA Conference , Paris, France , Tue, 02/09/2008 to Sat, 06/09/2008
Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory , , 11th Belgian Organic Synthesis Symposium (BOSS XI) , Ghent University, Ghent, Belgium , Sun, 13/07/2008 to Fri, 18/07/2008
Elucidation of radiation induced processes in alanine using DFT calculations , , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Combined Electron Magnetic Resonance and Density Functional Theory Study of intermediate radicals in X-irradiated beta-D-Fructose single crystals , , Euromar 2008, Magnetic Resonance Conference , St.Petersburg, Russia , Sun, 06/07/2008 to Fri, 11/07/2008
Radicals induced in sucrose single crystals by X-irradiation: unravelling radical formation mechanisms using EMR experiments and DFT calculations , , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Schonland ambiguity in the determination of A tensors from angular dependence of ENDOR spectra: application to the stable T1 radical in sucrose single crystals , , Benelux EPR 2008 , Leuven (Heverlee), Belgium , Fri, 16/05/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Ring-Closing Metathesis , , VJC Vlaams Jongerencongres voor de Chemie , UA, Antwerp, Belgium , Tue, 08/04/2008
Normal modes in partially optimized molecular systems , , SimBioMa 2008 , Konstanz, Germany , Wed, 02/04/2008 to Sat, 05/04/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Theoretical investigation of silica nanoparticles in zeolite aggregation , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , , IXth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach , , QCB8 , Hasselt, Belgium , Fri, 08/02/2008
2007
New Methods in Force-Field Development , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Normal modes in partially optimized molecular systems , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Molecular modeling in homogeneous and heterogeneous catalysis , , Umicore network event , Ghent, Belgium , Thu, 20/09/2007
First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
Electrophilicity and Nucleophilicity Index for Radicals , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
Normal modes in partially optimized molecular systems , , Molecular Quantum Mechanics Conference , Budapest, Hungary , Tue, 29/05/2007 to Sun, 03/06/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 24/04/2007
How do X-rays damage sugars on the molecular level ? A model study for radiation damage to the DNA sugar units , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 24/04/2007
Impact of temperature and molecular environment on simulated EPR properties of a solid-state glycine radical , , Progress in ab initio modelling of biomolecules: towards computational spectroscopy , Rome, Italy , Mon, 02/04/2007 to Wed, 04/04/2007
Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , , Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , Oxford, UK , Sun, 25/03/2007 to Thu, 29/03/2007
From gem-methylation to olefin elimination in the MTO process , , VIIIth Netherlands' Catalysis and Chemistry Conference (NCCC VIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
2005
Synthesis of Functionalised Bicyclic Hydantoin Derivatives via a Ring Transformation-RCM Sequence , , Sigma-Aldrich Organic Synthesis Meeting , Sol Cress, Spa, Belgium , Thu, 01/12/2005 to Fri, 02/12/2005
Spectroscopic Study of Interactions Between Rare Earth Ions in Er-Doped Cs2NaYF6 , , 2nd Aspect Workshop on Advanced Spectroscopy , Kazimierz Dolny, Poland , Thu, 29/09/2005 to Sun, 02/10/2005
Ab initio investigation of chalcogen doped alkali halides , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Coupling of electrons to RPA excitations in atoms , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
A new class of density functionals, based on the energy-dependence of the electronic self-energy , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An extended hindered rotor model involving Coriolis and vibrational-rotational coupling , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Level of Theory on DFT-based Reactivity Descriptors , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , , DFT2005 / Physicalia Magazine 28, 165-181 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Influence of the Level of Theory on DFT-based Reactivity Descriptors , , Reactivity Symposium, Theoretical aspects of reactivity , Brussels, Belgium , Tue, 05/04/2005 to Thu, 07/04/2005
DFT inverstigation of alkoxide versus alkylammonium formation in amine-substituted zeolites , , VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI) , Noordwijkerhout, The Netherlands , Mon, 07/03/2005 to Wed, 09/03/2005
Zeobuilder: an extensible GUI-toolkit with building algortihms for the construction of hierachical zeolite models , , VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI) , Noordwijkerhout, The Netherlands , Mon, 07/03/2005 to Wed, 09/03/2005
2004
Modeling elementary reactions in coke formation from first principles , , 228th Meeting of the American Chemical Society , Philadelphia, Pennsylvania, US , Sun, 22/08/2004 to Thu, 26/08/2004
Ab initio study on the chemical properties and possible applications of amine-functionalized zeolites , , Mu-TheoChem, Modelling and Understanding in Theoretical Chemistry , Lucca, Italy , Sun, 01/08/2004 to Wed, 04/08/2004
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , , Molecular Quantum Mechanics conference : The No Nonsense Path to Progress , Cambridge, UK , Sat, 24/07/2004 to Thu, 29/07/2004
A Closer Look at Chemical Reactivity and Reaction Mechanisms using DFT-based Reactivity Indices , , 15th Canadian Symposium of Theoretical Chemistry (CSTC) , Quebec, Canada , Sat, 10/07/2004 to Wed, 14/07/2004
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , , Twelfth Meeting Of the Benelux EPR Society , Antwerp, Belgium , Fri, 23/04/2004
2006
Theoretical study on elementary reactions in the methanol-to-olefin process , , 2006 AIChE annual meeting , San Francisco, California, USA , Sun, 12/11/2006 to Fri, 17/11/2006
Formation of Structural Defects in Poly(Vinyl Chloride): a Microscopic Investigation , , International Symposium on Radical Polymerization: Kinetics and Mechanism , Il Ciocco (Lucca) Tuscany, Italy , Sun, 03/09/2006 to Fri, 08/09/2006
Ab Initio Rate Coefficients for H-abstraction reactions , , FOMMS (Foundations of Molecular Modeling and Simulation) , Semiahmoo Resort, US , Sun, 09/07/2006 to Fri, 14/07/2006
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Theoretical study on the effect of methylene functionalization in zeolites , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Ab initio Study of Polymer Propagation Reactions , , Chemical Reactivity , Brussels, Belgium , Wed, 05/04/2006 to Fri, 07/04/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , , Chemical Reactivity , Brussels, Belgium , Wed, 05/04/2006 to Fri, 07/04/2006
ENDOR Analysis of Fe3+ Impurity Centres in Fluoroelpasolite Lattices , , 39th Annual International Meeting of the ESR Group of the Royal Society of Chemistry: Advanced Techniques and Applications of EPR , Edinburgh, Schotland , Sun, 02/04/2006 to Wed, 05/04/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2006 to Wed, 08/03/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2006 to Wed, 08/03/2006
Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , , Quantum Chemistry in Belgium VII , Mons, Belgium , Fri, 27/01/2006