An Ghysels

Assistant professor (EA17)
+32 (0)9 264 65 63
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903 (from January 1, 2019: Technologiepark 46)​, 9052 Zwijnaarde
Office n°029
  • Accurate methods for the determination of the normal modes of the chemically active part of an extended molecular system
  • Development of efficient algorithms for the normal mode calculation in large biomolecular systems

A1 publications

2018

Effect of Chain Unsaturation and Temperature on Oxygen Diffusion through Lipid Membranes from Simulations, O. De Vos, T. Van Hecke, A. Ghysels, Advances in Experimental Medicine and Biology, Oxygen Transport to Tissue XL, 399-404, 2018, IF: 1.760, 38/85 [Q2]
Membrane Permeability: Characteristic Times and Lengths for Oxygen and a Simulation-Based Test of the Inhomogeneous Solubility-Diffusion Model, O. De Vos, R.M. Venable, T. Van Hecke, G. Hummer, R.W. Pastor, A. Ghysels, Journal of Chemical Theory and Computation (JCTC), 14 (7), 3811-3824, 2018, IF: 5.245, 4/35 [Q1]
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks, S.M.J. Rogge, S. Caroes, R. Demuynck, M. Waroquier, V. Van Speybroeck, A. Ghysels, Journal of Chemical Theory and Computation, 14 (3), 1186-1197, 2018, IF: 5.399, 5/36 [Q1]

2017

Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes, A. Ghysels, R.M. Venable, R.W. Pastor, G. Hummer, Journal of Chemical Theory and Computation (JCTC), 13 (6), 2962-2976, 2017, IF: 5.245, 28/146 [Q1]

2016

Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction, T. Stular, S. Lesnik, K. Rozman, J. Schink, M. Zdouc, A. Ghysels, F. Liu, C.C. Aldrich, V.J. Haupt, S. Salentin, S. Daminelli, M. Schroeder, T. Langer, S. Gobec, D. Janezic, J. Konc, Journal of Medicinal Chemistry, 59 (24), 11069-11078, 2016, IF: 5.589, 3/59 [Q1]
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks, M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck, CrystEngComm, 18 (37), 7056-7069, 2016, IF: 3.849, 4/26 [Q1]

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks, S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 11 (12), 5583-5597, 2015, IF: 5.301, 5/35 [Q1]
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck, Journal of Physical Chemistry C, 119, 41, 23721-23734, 2015, IF: 4.509, 38/271 [Q1]
Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework, D.E.P. Vanpoucke, K. Lejaeghere, V. Van Speybroeck, M. Waroquier, A. Ghysels, Journal of Physical Chemistry C, 119, 23752-23766, 2015, IF: 4.509, 38/271 [Q1]
Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck, Molecular Simulation, 41, 16-17, 1311-1328, 2015, IF: 1.678, 99/144 [Q3]
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics, K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck, Chemistry - A European Journal, 21 (26), 9385-9396, 2015, IF: 5.771, 24/163 [Q1]
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Y. Shao, et al., A. Ghysels, Molecular Physics, 113 (2), 184-215, 2015, IF: 1.837, 20/35 [Q3]

2014

Critical analysis of the accuracy of models predicting or extracting liquid structure information, M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry B, 118 (9), 2451–2470, 2014, IF: 3.302, 44/139 [Q2]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics, A. Van Yperen-De Deyne, T. De Meyer, E. Pauwels, A. Ghysels, K. De Clerck, M. Waroquier, V. Van Speybroeck, K. Hemelsoet, Journal of Chemical Physics, 140 (2014), 134105, 2014, IF: 2.952, 8/34 [Q1]

2013

On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53, A. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Smit, Journal of Physical Chemistry C, 117, 11540-11554, 2013, IF: 4.835, 29/251 [Q1]

2012

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol, M. Van Houteghem, T. Verstraelen, A. Ghysels, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Chemical Physics, 137 (10), 104506, 2012, IF: 3.164, 8/34 [Q1]
Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining, A. Ghysels, B.T. Miller, F.C. Pickard III, B.R. Brooks, Journal of Computational Chemistry, 33(28), 2250–2275, 2012, IF: 3.835, 34/152 [Q1]
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system, A. Ghysels, M. Vandichel, T. Verstraelen, M. van der Veen, D. De Vos, M. Waroquier, V. Van Speybroeck, Theoretical Chemistry Accounts, 131 (7) 1234-1246, 2012, IF: 2.233, 62/134 [Q2]

2011

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34, K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier, Catalysis Today, 177 (1), 12-24, 2011, IF: 3.407 , 12/133 [Q1]
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies, B. De Moor, A. Ghysels, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin, Journal of Chemical Theory and Computation (JCTC), 7(4), 1090-1101, 2011, IF: 5.215, 2/32 [Q1]
First principle kinetic studies of zeolite-catalyzed methylation reactions, V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier, JACS (Journal of the American Chemical Society), 133 (4), 888–899, 2011, IF: 9.907 , 11/152 [Q1]
Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian, A. Ghysels, H. Lee Woodcock III, J.D. Larkin, B.T. Miller, Y. Shao, J. Kong, D. Van Neck, V. Van Speybroeck, M. Waroquier, B.R. Brooks, Journal of Chemical Theory and Computation (JCTC), 7 (2), 496–514, 2011, IF: 5.215, 2/32 [Q1]

2010

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics, A. Ghysels, T. Verstraelen, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Journal of Chemical Information and Modeling (JCIM), 50 (9), 1736–1750, 2010, IF: 3.822 , 2/97 [Q1]
Comparative study of various normal mode analysis techniques based on partial Hessians, A. Ghysels, V. Van Speybroeck, E. Pauwels, S. Catak, B.R. Brooks, D. Van Neck, M. Waroquier, Journal of Computational Chemistry, 31 (5), 994-1007, 2010, IF: 4.050, 28/147 [Q1]

2009

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach, A. Ghysels, D. Van Neck, B.R. Brooks, V. Van Speybroeck, M. Waroquier, Journal of Chemical Physics, 130 (8), 084107, 2009, IF: 3.093, 6/33 [Q1]
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules, A. Ghysels, V. Van Speybroeck, E. Pauwels, D. Van Neck, B.R. Brooks, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 5 (5), 1203-1215, 2009, IF: 4.804, 2/33 [Q1]

2008

Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit, H. Lee Woodcock III, W. Zheng, A. Ghysels, Y. Shao, J. Kong, B.R. Brooks, Journal of Chemical Physics, 129 (21), 214109, 2008, IF: 3.149
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach, A. Ghysels, V. Van Speybroeck, T. Verstraelen, D. Van Neck, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 4 (4) 614-625, 2008, IF: 4.274, [Q1]
MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, A. Ghysels, C. Kirschhock, J.A. Martens, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry C, 112 (25), 9186-9191, 2008, IF: 3.396, [Q1]

2007

Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems, A. Ghysels, D. Van Neck, M. Waroquier, Journal of Chemical Physics, 127 (16), 164108, 2007, IF: 3.044
Vibrational Modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Journal of Chemical Physics, 126 (22), 224102, 2007, IF: 3.044

2006

Role of mean free path in spatial phase correlation and nodal screening, B. A. van Tiggelen, D. Anache, A. Ghysels, EPL (Europhysics letters), 74 (6), 999-1005, 2006

A2 publications

B publications

P1 publications

2015

Normal mode analysis of macromolecular systems with the mobile block Hessian method, A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier, AIP Conference Proceedings, 1642 (2015), 559, 2015

Keynote / Plenary / Invited talks

2015

Keynote

Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, CHITEL2015, Torino, Italy, Sun, 26/07/2015 to Fri, 31/07/2015

2014

Invited talk

Critical analysis of liquid structure models, M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck, WATOC 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014

2007

Normal modes in partially optimized molecular structures: the mobile block Hessian (MBH) approach, A. Ghysels, Group meeting at research group of B. Brooks, Lab. of Comp. Biology, NHLBI, NIH, Maryland, US, Tue, 06/11/2007
Normal modes in partially optimized systems: the Mobile Block Hessian (MBH) approach, A. Ghysels, Meeting with SCM, Amsterdam, the Netherlands, Sat, 22/09/2007

Talks

2017

Modeling diffusion of adsorbates in nanoporous materials, A. Ghysels, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/12/2017
Oxygen permeability through lipid membranes, A. Ghysels, 45th Annual Meeting of the International Society on Oxygen Transport to Tissue, Halle-Saale, Germany, Tue, 22/08/2017

2016

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck, DAMP, Montpellier, France, Thu, 17/11/2016
Oxygen diffusion in and through lipid membranes, A. Ghysels, CECAM workshop Membranes – Complex dynamics and composition, Helsinki, Finland, Thu, 18/08/2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, DAMP, Montpellier, France, Mon, 18/07/2016
Diffusion in nanoporous materials: Assessing the long time scale from short molecular dynamics trajectories, A. Ghysels, ACS - Division of Computers in Chemistry, San Diego, USA, Sun, 13/03/2016 to Thu, 17/03/2016
Metal-organic frameworks under pressure: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MolSim 2016: Understanding Molecular Simulations, Amsterdam, The Netherlands, Fri, 08/01/2016

2015

Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT2015, Warsaw, Poland, Sun, 20/09/2015 to Thu, 24/09/2015
Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques, K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck, 24th North American Catalysis Society Meeting (NAM24), Pittsburgh, PA, USA, O-Th-408-13, Sun, 14/06/2015 to Fri, 19/06/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet, IAP, joint WP1/PL1 meeting, Mons, Belgium, Thu, 05/02/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck, IAP PL3 meeting, Mons, Belgium, Thu, 05/02/2015

2014

Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck, WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, Chili, Mon, 13/10/2014 to Tue, 14/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites, S.L. Moors, A. Ghysels, K. De Wispelaere, G. Sastre, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 6 th FEZA Conference 2014, Leipzig, Germany, 105, Mon, 08/09/2014 to Thu, 11/09/2014
Tailoring Metal-organic frameworks for adsorption applications, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, A. Ghysels, K. Lejaeghere, V. Van Speybroeck, E-MRS 2014 Spring Meeting, Lille, France, Mon, 26/05/2014 to Fri, 30/05/2014
Molecular dynamics study of diffusion in 8-ring zeolites, S.L. Moors, A. Ghysels, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, M. Waroquier, NCCC XV, Noordwijkerhout, 1, Mon, 10/03/2014 to Wed, 12/03/2014

2013

Oxygen diffusion water, alkanes, and lipid bilayers, A. Ghysels, R.M. Venable, R.W. Pastor, G. Hummer, ACS Spring Meeting, New Orleans, USA, COMP 420, Sun, 07/04/2013 to Thu, 11/04/2013
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials, L. Vanduyfhuys, A. Ghysels, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, IAP P7/05 Platform 3 meeting, Namur, Belgium, Thu, 10/01/2013

2012

Implosion-based mapping procedure between all-atom and coarse-grained normal modes, A. Ghysels, B.T. Miller, F. Pickard IV, B.R. Brooks, ISQBP 2012 President’s Meeting, Långholmen, Stockholm, p. 9, Sun, 17/06/2012 to Wed, 20/06/2012

2011

Advanced normal mode analysis for multi-scale modeling, A. Ghysels, B.T. Miller, M. Waroquier, B.R. Brooks, ACS Spring 2011 National Meeting & Exposition, Anaheim, California, USA, Abstract COMP309, Sun, 27/03/2011 to Thu, 31/03/2011
Understanding framework flexibility by Monte Carlo simulation, A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit, ACS Spring 2011 National Meeting & Exposition, Anaheim, California, USA, 14-COMP, Sun, 27/03/2011 to Thu, 31/03/2011
Investigating framework flexibility with Monte Carlo simulations, A. Ghysels, 2nd CP2K Tutorial: enabling the power of imagination in MD simulations, Zurich, Switzerland, Mon, 07/02/2011 to Fri, 11/02/2011

2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method, A. Ghysels, H. Lee Woodcock III, Y. Shao, J. Kong, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier, North American Meeting on Industrial and Applied Mathematics (NAMIAM), Huatulco, Mexico, Mon, 06/12/2010 to Sat, 11/12/2010

2009

Normal mode analysis of macromolecular systems with the Mobile Block Hessian method, A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier, International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009), Rhodos, Greece
4 pages
Tue, 29/09/2009 to Sun, 04/10/2009
The evaluation of the QM/MM full Hessian and some applications, H. Lee Woodcock III, A. Ghysels, Y. Shao, J. Kong, B.R. Brooks, 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, A. Ghysels, University of California - Berkeley, CA, USA, Tue, 11/08/2009

2008

On the development of a partial vibrational analysis within a QM/MM approach, A. Ghysels, 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, A. Ghysels, Workshop on Mechanistic Analysis of Biological Systems with Novel Computational models, Telluride, Colorado, Us, Mon, 24/03/2008 to Fri, 28/03/2008

Posters

2017

Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, 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, S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels, MolSim 2017, Amsterdam The Netherlands, Mon, 09/01/2017 to Fri, 20/01/2017

2016

Diffusion of O2 in cell membranes, O. De Vos, T. Van Hecke, A. Ghysels, Chemical Research in Flanders Symposium (CRF-1), Blankenberge, Belgium, Mon, 24/10/2016 to Wed, 26/10/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, CA, USA, Mon, 12/09/2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, 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, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Theory and Applications of Computational Chemistry 2016, Seattle, WA, USA, Wed, 31/08/2016

2015

Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, IAP Annual Meeting, Hasselt, Belgium, Fri, 11/09/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics, A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet, Next generation quantum based molecular dy-namics: challenges and perspectives, Bremen, Germany, Mon, 13/07/2015 to Fri, 17/07/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, 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
Modeling breathing of Mil-53: from force fields to thermodynamic insights, L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck, Flexibility and disorder in Metal-Organic Frameworks, Paris, France, Wed, 03/06/2015 to Fri, 05/06/2015
Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck, 2nd Euro-Asia Zeolite Conference, Nice, France, Sun, 25/01/2015 to Wed, 28/01/2015

2014

Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck, WATOC 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014
Position-dependent diffusion profiles in inhomogeneous media, A. Ghysels, 6 th FEZA Conference 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks, D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, A. Ghysels, M. Waroquier, V. Van Speybroeck, IAP P7/05 Annual meeting 2014, Louvain-La-Neuve, Belgium, Fri, 19/09/2014

2013

Vibrational fingerprint of spectroscopic properties, A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Vibrational Fingerprint of Spectroscopic Properties, A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier, TD-DFT, Nantes, Tue, 23/04/2013 to Fri, 26/04/2013

2012

Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, A. Ghysels, M. Waroquier, V. Van Speybroeck, MOF2012, Edinburgh UK, Sun, 16/09/2012 to Wed, 19/09/2012
Thermodynamics of "breathing" of metal-organic frameworks: free energy model for adsorption induced transitions, A. Ghysels, V. Van Speybroeck, M. Waroquier, ICTAC-14, Vlissingen, The Netherlands, Tue, 26/06/2012 to Sat, 30/06/2012
Free energy profile of "breathing" flexible porous frameworks, A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012

2011

Introducing BSSE as an extra energy term in molecular dynamics, M. Van Houteghem, A. Ghysels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens, IAP Annual Meeting, Leuven, Belgium, Mon, 21/11/2011 to Tue, 22/11/2011
Monte carlo simulations to understand "breathing" phenomenon of metal organic Frameworks , A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit, 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 theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34, K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier, 5th Int. FEZA Conference, Valencia, Spain, Sun, 03/07/2011 to Thu, 07/07/2011
Predicting breathing with MOFs with Monte Carlo simulations, A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit, 2011 Mini Stat Mech Meeting, Berkeley, California, US, Fri, 14/01/2011 to Sun, 16/01/2011

2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian, A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier, Gordon Research Conference - Computational Chemistry, Les Diablerets, Switzerland, Sun, 29/08/2010 to Fri, 03/09/2010
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method, A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier, Quantum Chemistry in Belgium 9th edition, Louvain-la-Neuve, Belgium, Tue, 26/01/2010

2009

Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method, A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier, 7th Canadian Computational Chemistry Conference, Halifax, Canada, Mon, 20/07/2009 to Fri, 24/07/2009
An efficient approach for the calculation of frequencies in macromolecules, A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier, MolSim 2009 course, Universiteit Amsterdam, The Netherlands, Mon, 05/01/2009 to Fri, 16/01/2009

2008

An efficient approach for the calculation of frequencies in macromolecules, A. Ghysels, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 03/12/2008
Normal modes in partially optimized molecular systems, A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier, SimBioMa 2008, Konstanz, Germany, Wed, 02/04/2008 to Sat, 05/04/2008

2007

Normal modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 05/12/2007
Normal modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Molecular Quantum Mechanics Conference, Budapest, Hungary, Tue, 29/05/2007 to Sun, 03/06/2007

Miscellaneous

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck, JOURNAL OF PHYSICAL CHEMISTRY C, 2017, pubs.acs.org