An Ghysels

Assistant professor (EA17)
+32 (0)9 264 65 63
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903, 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

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]
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]
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]
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

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
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

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

Invited talks

2014

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

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
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
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

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