An Ghysels

Publications

A1 publications

Published

2019

[A1 Publication] Permeability of membranes in the liquid ordered and liquid disordered phases

Authors

Ghysels A.; Krämer A.; Venable R. M.; Teague Jr. W. E.; Lyman E.; Gawrisch K.; Pastor R. W.

Nature Communications 2019.

https://doi.org/10.1038/s41467-019-13432-7

2018

[A1 Publication] Effect of Chain Unsaturation and Temperature on Oxygen Diffusion through Lipid Membranes from Simulations

Authors

De Vos O.; Van Hecke T.; Ghysels A.

Advances in Experimental Medicine and Biology 2018.

https://doi.org/10.1007/978-3-319-91287-5_64

[A1 Publication] Membrane Permeability: Characteristic Times and Lengths for Oxygen and a Simulation-Based Test of the Inhomogeneous Solubility-Diffusion Model

Authors

De Vos O.; Venable R. M.; Van Hecke T.; Hummer G.; Pastor R. W.; Ghysels A.

Journal of Chemical Theory and Computation 2018. 14(7): 3811-3824.

http://dx.doi.org/10.1021/acs.jctc.8b00115

[A1 Publication] The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks

Authors

Rogge S. M. J.; Caroes S.; Demuynck R.; Waroquier M.; Van Speybroeck V.; Ghysels A.

Journal of Chemical Theory and Computation 2018. 14(3): 1186 - 1197.

http://dx.doi.org/10.1021/acs.jctc.7b01134

2017

[A1 Publication] Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes

Authors

Ghysels A.; Venable R. M.; Pastor R. W.; Hummer G.

Journal of Chemical Theory and Computation 2017. 13(6): 2962-2976.

http://dx.doi.org/10.1021/acs.ictc.7b00039

2016

[A1 Publication] Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction

Authors

Stular T.; Lesnik S.; Rozman K.; Schink J.; Zdouc M.; Ghysels A.; Liu F.; Aldrich C. C.; Haupt V. J.; Salentin S.; Daminelli S.; Schroeder M.; Langer T.; Gobec S.; Janezic D.; Konc J.

Journal of Medicinal Chemistry 2016. 59(24): 11069-11078.

http://dx.doi.org/10.1021/acs.jmedchem.6b01277

[A1 Publication] Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

Authors

Vandichel M.; Hajek J.; Ghysels A.; De Vos A.; Waroquier M.; Van Speybroeck V.

CrystEngComm 2016. 18(37): 7056 - 7069.

http://dx.doi.org/10.1039/c6ce01027j

2015

[A1 Publication] A comparison of barostats for the mechanical characterization of metal-organic frameworks

Authors

Rogge S. M. J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2015. 11(12): 5583 - 5597. IF: 5.5 6/35 [Q1]

http://dx.doi.org/10.1021/acs.jctc.5b00748

[A1 Publication] Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework

Authors

Vanpoucke D. E. P.; Lejaeghere K.; Van Speybroeck V.; Waroquier M.; Ghysels A.

Journal of Physical Chemistry C 2015. 119(41): 23752 - 23766. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.5b06809

[A1 Publication] Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Waroquier M.; Sastre G.; Van Speybroeck V.

Journal of Physical Chemistry C 2015. 119(41): 23721 - 23734. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.5b06010

[A1 Publication] Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks

Authors

Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Demuynck R.; Van Speybroeck V.

Molecular Simulation 2015. 41(16-17): 1311 - 1328.

http://dx.doi.org/10.1080/08927022.2015.1048512

[A1 Publication] Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

Authors

De Wispelaere K.; Ensing B.; Ghysels A.; Meijer E. J.; Van Speybroeck V.

Chemistry-A European Journal 2015. 21(26): 9385-9396. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.201500473

[A1 Publication] Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Authors

Shao Y.; et al.; Ghysels A.

Molecular Physics 2015. 113(2): 184-215.

http://dx.doi.org/10.1080/00268976.2014.952696

2014

[A1 Publication] Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics

Authors

Van Yperen-De Deyne A.; De Meyer T.; Pauwels E.; Ghysels A.; De Clerck K.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

Journal of Chemical Physics 2014. 140(13): 134105. IF: 2.952 8/34 [Q1]

http://dx.doi.org/10.1063/1.4869937

[A1 Publication] Critical analysis of the accuracy of models predicting or extracting liquid structure information

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Poelmans W.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry B 2014. 118(9): 2451 - 2470. IF: 3.302 44/139 [Q2]

http://dx.doi.org/10.1021/jp411737s

2013

[A1 Publication] On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53

Authors

Ghysels A.; Vanduyfhuys L.; Vandichel M.; Waroquier M.; Van Speybroeck V.; Smit B.

Journal of Physical Chemistry C 2013. 117(22): 11540 - 11554. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp311601q

2012

[A1 Publication] Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol

Authors

Van Houteghem M.; Verstraelen T.; Ghysels A.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Physics 2012. 137(10): 104506. IF: 3.1 10/39 [Q2]

http://dx.doi.org/10.1063/1.4749929

[A1 Publication] Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Authors

Ghysels A.; Miller B. T.; Pickard III F. C.; Brooks B. R.

Journal of Computational Chemistry 2012. 33(28): 2250 - 2275.

http://dx.doi.org/10.1002/jcc.23076

[A1 Publication] Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system

Authors

Ghysels A.; Vandichel M.; Verstraelen T.; van der Veen M. A.; De Vos D.; Waroquier M.; Van Speybroeck V.

Theoretical Chemistry Accounts 2012. 131(7): 1234.

http://dx.doi.org/10.1007/s00214-012-1234-7

2011

[A1 Publication] Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34

Authors

Hemelsoet K.; Ghysels A.; Mores D.; De Wispelaere K.; Van Speybroeck V.; Weckhuysen B. M.; Waroquier M.

Catalysis Today 2011. 177(1): 12 - 24.

http://dx.doi.org/10.1016/j.cattod.2011.05.040

[A1 Publication] Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

Authors

De Moor B.; Ghysels A.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.

Journal of Chemical Theory and Computation 2011. 7(4): 1090 - 1101. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct1005505

[A1 Publication] Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

Authors

Ghysels A.; Lee Woodcock III H.; Larkin J. D.; Miller B. T.; Shao Y.; Kong J.; Van Neck D.; Van Speybroeck V.; Waroquier M.; Brooks B. R.

Journal of Chemical Theory and Computation 2011. 7(2): 496 - 514. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct100473f

[A1 Publication] First principle kinetic studies of zeolite-catalyzed methylation reactions

Authors

Van Speybroeck V.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Lesthaeghe D.; Ghysels A.; Marin G. B.; Waroquier M.

Journal of the American Chemical Society 2011. 133(4): 888 - 899. IF: 15.7 17/239 [Q1]

http://dx.doi.org/10.1021/ja1073992

2010

[A1 Publication] TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

Authors

Ghysels A.; Verstraelen T.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Information and Modeling 2010. 50(9): 1736 - 1750. IF: 5.3 15/72 [Q1]

http://dx.doi.org/10.1021/ci100099g

[A1 Publication] Comparative study of various normal mode analysis techniques based on partial Hessians

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Catak S.; Brooks B. R.; Van Neck D.; Waroquier M.

Journal of Computational Chemistry 2010. 31(5): 994 - 1007. IF: 4.8 74/239 [Q2]

http://dx.doi.org/10.1002/jcc.21386

2009

[A1 Publication] Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Van Neck D.; Brooks B. R.; Waroquier M.

Journal of Chemical Theory and Computation 2009. 5(5): 1203 - 1215. IF: 4.804 2/33 [Q1]

http://dx.doi.org/10.1021/ct800489r

[A1 Publication] Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach

Authors

Ghysels A.; Van Neck D.; Brooks B. R.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Physics 2009. 130(8): 084107. IF: 4.4 8/35 [Q1]

http://dx.doi.org/10.1063/1.3071261

2008

[A1 Publication] MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth

Authors

Lesthaeghe D.; Vansteenkiste P.; Verstraelen T.; Ghysels A.; Kirschhock C.; Martens J. A.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry C 2008. 112(25): 9186 - 9191. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/jp711550s

[A1 Publication] Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

Authors

Ghysels A.; Van Speybroeck V.; Verstraelen T.; Van Neck D.; Waroquier M.

Journal of Chemical Theory and Computation 2008. 4(4): 614 - 625. IF: 5.5 6/35 [Q1]

http://dx.doi.org/10.1021/ct7002836

[A1 Publication] Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit

Authors

Lee Woodcock III H.; Zheng W.; Ghysels A.; Shao Y.; Kong J.; Brooks B. R.

Journal of Chemical Physics 2008. 129(21): 214109.

http://dx.doi.org/10.1063/1.3013558

2007

[A1 Publication] Vibrational Modes in partially optimized molecular systems

Authors

Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.

Journal of Chemical Physics 2007. 126(22): 224102.

http://dx.doi.org/10.1063/1.2737444

[A1 Publication] Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems

Authors

Ghysels A.; Van Neck D.; Waroquier M.

Journal of Chemical Physics 2007. 127(16): 164108.

http://dx.doi.org/10.1063/1.2789429

2006

[A1 Publication] Role of mean free path in spatial phase correlation and nodal screening

Authors

van Tiggelen B. A.; Anache D.; Ghysels A.

EPL (Europhysics letters) 2006. 74(6): 999-1005.

http://dx.doi.org/10.1209/epl/i2006-10059-y

Other publications

Conference proceedings [P1]

2015

[Conference Proceeding] Normal mode analysis of macromolecular systems with the mobile block Hessian method

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

AIP Conference Proceedings 2015. 1642(2015): 559.

http://dx.doi.org/10.1063/1.4906742

Dissertations [MSc and PhD]

PhD thesis

2009

[PhD Thesis] Development of an Accurate and Efficient Method for Normal Mode Analysis in Extended Molecular Systems: the Mobile Block Hessian method

Authors

Ghysels A.

Supervisor(s):

prof. dr. Michel Waroquier

Doctor of Engineering: Physics, 19/05/2009.

Master thesis

2005

[MSc Thesis] Propagation of seismic waves: analysis of the random phase / Propagation des ondes sismiques : analyse de la phase aléatoire

Authors

Ghysels A.

Supervisor(s):

prof. dr.

Verheest F.

Master of Science in Civil Engineering, 2005.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Keynotes

2015

[Keynote] Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

CHITEL2015, Torino, IT, 26/07/2015 - 31/07/2015

Invited talks

2014

[Invited talk] Critical analysis of liquid structure models

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Poelmans W.; Waroquier M.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

2007

[Invited talk] Normal modes in partially optimized molecular structures: the mobile block Hessian (MBH) approach

Authors

Ghysels A.

Group meeting at research group of B. Brooks, Bethesda, US, 06/11/2007

[Invited talk] Normal modes in partially optimized systems: the Mobile Block Hessian (MBH) approach

Authors

Ghysels A.

Meeting with SCM, Amsterdam, NL, 22/09/2007

Talks

2017

[Talk] Modeling diffusion of adsorbates in nanoporous materials

Authors

Ghysels A.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Oxygen permeability through lipid membranes

Authors

Ghysels A.

45th Annual Meeting of the International Society on Oxygen Transport to Tissue, Halle-Saale, DE, 22/08/2017

2016

[Talk] Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Wieme J.; Ghysels A.; Verstraelen T.; Maurin G.; Schmid R.; Waroquier M.; Van Speybroeck V.

DAMP, Montpellier, FR, 17/11/2016

[Talk] Oxygen diffusion in and through lipid membranes

Authors

Ghysels A.

CECAM workshop Membranes – Complex dynamics and composition, Helsinki, FI, 18/08/2016

[Talk] Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

DAMP, Montpellier, FR, 18/07/2016

[Talk] Diffusion in nanoporous materials: Assessing the long time scale from short molecular dynamics trajectories

Authors

Ghysels A.

ACS' 251st National Meeting & Exposition, San Diego, US, 13/03/2016 - 17/03/2016

[Talk] Metal-organic frameworks under pressure: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Talk] Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques

Authors

De Wispelaere K.; Ensing B.; Ghysels A.; Meijer E. J.; Van Speybroeck V.

24th North American Catalysis Society Meeting (NAM24), Pittsburgh, US, 14/06/2015 - 19/06/2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Rogge S. M. J.; Demuynck R.; Schmid R.; Waroquier M.; Van Speybroeck V.

IAP PL3 meeting, Mons, BE, 05/02/2015

[Talk] The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Pauwels E.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

IAP, joint WP1/PL1 meeting, Mons, BE, 05/02/2015

2014

[Talk] Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Sastre G.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Talk] Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites

Authors

Moors S. L.; Ghysels A.; De Wispelaere K.; Sastre G.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

6 th FEZA Conference 2014, Leipzig, DE, 08/09/2014 - 11/09/2014

[Talk] Tailoring Metal-organic frameworks for adsorption applications

Authors

Vanpoucke D. E. P.; Verstraelen T.; Vandichel M.; Ghysels A.; Lejaeghere K.; Van Speybroeck V.

E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014

[Talk] Molecular dynamics study of diffusion in 8-ring zeolites

Authors

Moors S. L.; Ghysels A.; De Wispelaere K.; Hemelsoet K.; Van Speybroeck V.; Waroquier M.

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

2013

[Talk] Oxygen diffusion water, alkanes, and lipid bilayers

Authors

Ghysels A.; Venable R. M.; Pastor R. W.; Hummer G.

245th National Spring Meeting of the American-Chemical-Society (ACS), New Orleans, US, 07/04/2013 - 11/04/2013

[Talk] Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials

Authors

Vanduyfhuys L.; Ghysels A.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

IAP P7/05 Platform 3 meeting, Namur, BE, 10/01/2013

2012

[Talk] Implosion-based mapping procedure between all-atom and coarse-grained normal modes

Authors

Ghysels A.; Miller B. T.; Pickard IV F.; Brooks B. R.

ISQBP 2012 President’s Meeting, Långholmen, Stockholm, SE, 17/06/2012 - 20/06/2012

2011

[Talk] Understanding framework flexibility by Monte Carlo simulation

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

ACS Spring 2011 National Meeting & Exposition, Anaheim, US, 27/03/2011 - 31/03/2011

[Talk] Advanced normal mode analysis for multi-scale modeling

Authors

Ghysels A.; Miller B. T.; Waroquier M.; Brooks B. R.

ACS Spring 2011 National Meeting & Exposition, Anaheim, US, 27/03/2011 - 31/03/2011

[Talk] Investigating framework flexibility with Monte Carlo simulations

Authors

Ghysels A.

2nd CP2K Tutorial: enabling the power of imagination in MD simulations, Zurich, CH, 07/02/2011 - 11/02/2011

2010

[Talk] Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Kong J.; Brooks B. R.; Van Neck D.; Van Speybroeck V.; Waroquier M.

North American Meeting on Industrial and Applied Mathematics (NAMIAM), Huatulco, MX, 06/12/2010 - 11/12/2010

2009

[Talk] Normal mode analysis of macromolecular systems with the Mobile Block Hessian method

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009), Rhodos, GR, 29/09/2009 - 04/10/2009

[Talk] Towards normal mode analysis in extended molecular systems: the Mobile Block Hessian approach

Authors

Ghysels A.

University of California - Berkeley, Berkeley, US, 11/08/2009

[Talk] The evaluation of the QM/MM full Hessian and some applications

Authors

Lee Woodcock III H.; Ghysels A.; Shao Y.; Kong J.; Brooks B. R.

238th ACS National Meeting, Washington DC, US, 16/08/2009 - 20/08/2009

2008

[Talk] On the development of a partial vibrational analysis within a QM/MM approach

Authors

Ghysels A.; Van Speybroeck V.; Brooks B. R.; Waroquier M.

3rd CMM 'Users Meet Developers' Workshop on QM/MM Simulations, Philadelphia, US, 21/08/2008 - 23/08/2008

[Talk] Normal modes in partially optimized systems: the Mobile Block Hessian (MBH) approach

Authors

Ghysels A.

Workshop on Mechanistic Analysis of Biological Systems with Novel Computational models, Telluride, US, 24/03/2008 - 28/03/2008

Posters

2017

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

MARVEL School on Variationally Enhanced Sampling, Lugano, CH, 14/02/2017 - 17/02/2017

[Poster] The importance of unit cell fluctuations for free energy profiles of flexible crystals

Authors

Caroes S.; Rogge S. M. J.; Demuynck R.; Vanduyfhuys L.; Van Speybroeck V.; Ghysels A.

Molsim 2017, Amsterdam, NL, 09/01/2017 - 20/01/2017

2016

[Poster] Diffusion of O2 in cell membranes

Authors

De Vos O.; Van Hecke T.; Ghysels A.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Theory and Applications of Computational Chemistry 2016 (TACC2016), Seattle, US, 31/08/2016

2015

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015

[Poster] The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Pauwels E.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

Next generation quantum based molecular dy-namics: challenges and perspectives, Bremen, DE, 13/07/2015 - 17/07/2015

[Poster] Modeling breathing of Mil-53: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Schmid R.; Maurin G.; Waroquier M.; Van Speybroeck V.

Flexibility and disorder in Metal-Organic Frameworks, Paris, FR, 03/06/2015 - 05/06/2015

[Poster] Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Sastre G.; Van Speybroeck V.

2nd Euro-Asia Zeolite Conference 2015, Nice, FR, 25/01/2015 - 28/01/2015

2014

[Poster] Position-dependent diffusion profiles in inhomogeneous media

Authors

Ghysels A.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Poster] Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Sastre G.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Poster] New quasi-1D materials: DFT-study of breathing metal-organic frameworks

Authors

Vanpoucke D. E. P.; Jaeken J.; De Baerdemacker S.; Lejaeghere K.; Ghysels A.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

2013

[Poster] Vibrational Fingerprint of Spectroscopic Properties

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Hemelsoet K.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Vibrational Fingerprint of Spectroscopic Properties

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Hemelsoet K.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Time Dependent - Density Functional Theory conference 2013, Nantes, FR, 23/04/2013 - 26/04/2013

2012

[Poster] Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Ghysels A.; Waroquier M.; Van Speybroeck V.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] Thermodynamics of "breathing" of metal-organic frameworks: free energy model for adsorption induced transitions

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Free energy profile of "breathing" flexible porous frameworks

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

2011

[Poster] Introducing BSSE as an extra energy term in molecular dynamics

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.

IAP Annual Meeting 2011, Leuven, BE, 21/11/2011 - 22/11/2011

[Poster] Monte carlo simulations to understand "breathing" phenomenon of metal organic Frameworks

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011), Santiago de Compostela, ES, 17/07/2011 - 22/07/2011

[Poster] A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34

Authors

Hemelsoet K.; Ghysels A.; Mores D.; De Wispelaere K.; Van Speybroeck V.; Weckhuysen B. M.; Waroquier M.

5th International FEZA conference, Valencia, ES, 03/07/2011 - 07/07/2011

[Poster] Predicting breathing with MOFs with Monte Carlo simulations

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

Mini Stat Mech Meeting (2011), California, US, 14/01/2011 - 16/01/2011

2010

[Poster] Efficient calculation of QM/MM frequencies with the Mobile Block Hessian

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Brooks B. R.; Van Neck D.; Van Speybroeck V.; Waroquier M.

Gordon Research Conference - Computational Chemistry, Les Diablerets, CH, 29/08/2010 - 03/09/2010

[Poster] Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Brooks B. R.; Van Speybroeck V.; Van Neck D.; Waroquier M.

Quantum Chemistry in Belgium 9th edition (QCB9), Louvain-la-Neuve, BE, 26/01/2010

2009

[Poster] Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Brooks B. R.; Van Speybroeck V.; Van Neck D.; Waroquier M.

Seventh Canadian Computational Chemistry Conference (CCCC7), Halifax, CA, 20/07/2009 - 24/07/2009

[Poster] An efficient approach for the calculation of frequencies in macromolecules

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

MolSim 2009 course, Amsterdam, NL, 05/01/2009 - 16/01/2009

2008

[Poster] An efficient approach for the calculation of frequencies in macromolecules

Authors

Ghysels A.

FirW PhD Symposium 2008, Ghent, BE, 03/12/2008

[Poster] Normal modes in partially optimized molecular systems

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

SimBioMa 2008, Konstanz, DE, 02/04/2008 - 05/04/2008

2007

[Poster] Normal modes in partially optimized molecular systems

Authors

Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.

FirW PhD symposium 2007, Ghent, BE, 05/12/2007

[Poster] Normal modes in partially optimized molecular systems

Authors

Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.

Molecular Quantum Mechanics Conference 2007, Budapest, HU, 29/05/2007 - 03/06/2007

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

an.ghysels@ugent.be

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An Ghysels

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2015

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2009

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2005

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