Toon Verstraelen

Toon Verstraelen

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Toon Verstraelen

Toon Verstraelen

Publications by authors named "Toon Verstraelen"

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Ab Initio Evaluation of Henry Coefficients Using Importance Sampling.

J Chem Theory Comput 2018 Dec 9;14(12):6359-6369. Epub 2018 Nov 9.

Center for Molecular Modeling (CMM) , Ghent University , Technologiepark 903 , 9052 Zwijnaarde , Belgium.

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http://pubs.acs.org/doi/10.1021/acs.jctc.8b00892
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http://dx.doi.org/10.1021/acs.jctc.8b00892DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6293446PMC
December 2018

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.

J Chem Inf Model 2018 Sep 31;58(9):1779-1797. Epub 2018 Aug 31.

Departamento de Físico-Química, Facultad de Ciencias Químicas , Universidad de Concepción , 4070386 Concepción , Chile.

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http://dx.doi.org/10.1021/acs.jcim.8b00180DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6195221PMC
September 2018

Multiscale partial charge estimation on graphene for neutral, doped and charged flakes.

Phys Chem Chem Phys 2018 Aug;20(31):20678-20687

Department of Chemistry, Norwegian University of Science and Technology, Hø gskoleringen 5, 7491 Trondheim, Norway.

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http://dx.doi.org/10.1039/c8cp02799dDOI Listing
August 2018

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes.

J Phys Chem A 2018 May 20;122(17):4219-4245. Epub 2018 Apr 20.

Department of Chemistry , Ghent University , Krijgslaan 281 (S3) , 9000 Gent , Belgium.

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http://dx.doi.org/10.1021/acs.jpca.7b08966DOI Listing
May 2018

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields.

J Phys Chem C Nanomater Interfaces 2017 Nov 24;121(45):25309-25322. Epub 2017 Oct 24.

Center for Molecular Modeling (CMM), Ghent University (Member of the QCMM Ghent-Brussels Alliance), Technologiepark 903, B9000 Ghent, Belgium.

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http://dx.doi.org/10.1021/acs.jpcc.7b08971DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5694967PMC
November 2017

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions.

J Chem Theory Comput 2017 01 9;13(1):161-179. Epub 2016 Dec 9.

Center for Molecular Modeling (CMM), QCMM Ghent-Brussels Alliance, Ghent University , Technologiepark 903, B9000 Ghent, Belgium.

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http://dx.doi.org/10.1021/acs.jctc.6b00969DOI Listing
January 2017

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory.

J Chem Theory Comput 2016 Dec 30;12(12):5777-5787. Epub 2016 Nov 30.

Department of Chemistry & Chemical Biology, McMaster University , Hamilton, L8S 4M1 Ontario, Canada.

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http://dx.doi.org/10.1021/acs.jctc.6b00494DOI Listing
December 2016

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development.

J Chem Theory Comput 2016 Aug 22;12(8):3894-912. Epub 2016 Jul 22.

Department of Chemistry and Chemical Biology, McMaster University , 1280 West Main Street, Hamilton, Ontario L8S 4M1, Canada.

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http://dx.doi.org/10.1021/acs.jctc.6b00456DOI Listing
August 2016

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations.

J Chem Theory Comput 2016 Aug 25;12(8):3463-72. Epub 2016 Jul 25.

Department of Mechanical and Nuclear Engineering, The Pennsylvania State University , University Park, Pennsylvania 16802, United States.

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http://dx.doi.org/10.1021/acs.jctc.6b00432DOI Listing
August 2016

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion.

Chem Mater 2016 Aug 25;28(16):5721-5732. Epub 2016 Jul 25.

Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, 9052 Zwijnaarde, Belgium.

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http://dx.doi.org/10.1021/acs.chemmater.6b01956DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5006632PMC
August 2016

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

J Comput Chem 2015 May 5;36(13):1015-27. Epub 2015 Mar 5.

Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052, Zwijnaarde, Belgium.

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http://dx.doi.org/10.1002/jcc.23877DOI Listing
May 2015

Direct computation of parameters for accurate polarizable force fields.

J Chem Phys 2014 Nov;141(19):194114

Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, Ontario L8S 4M1, Canada.

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http://dx.doi.org/10.1063/1.4901513DOI Listing
November 2014

Assessing the accuracy of new geminal-based approaches.

J Phys Chem A 2014 Oct 30;118(39):9058-68. Epub 2014 Apr 30.

Department of Chemistry and Chemical Biology, McMaster University , 1280 Main Street West, L8S 4M1, Hamilton, Ontario, Canada.

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http://dx.doi.org/10.1021/jp502127vDOI Listing
October 2014

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al).

Chem Commun (Camb) 2014 Aug;50(67):9462-4

Institut Charles Gerhardt Montpellier, Université Montpellier 2, Place Eugène Bataillon, 34095 Montpellier cedex 05, France.

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http://dx.doi.org/10.1039/c4cc03853cDOI Listing
August 2014

The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1.

J Phys Chem B 2014 Aug 6;118(33):9871-80. Epub 2014 Aug 6.

Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción , 4030000 Concepción, Chile.

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http://dx.doi.org/10.1021/jp505638wDOI Listing
August 2014

Critical analysis of the accuracy of models predicting or extracting liquid structure information.

J Phys Chem B 2014 Mar 20;118(9):2451-70. Epub 2014 Feb 20.

Center for Molecular Modeling, QCMM Alliance Ghent-Brussels, Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.

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http://dx.doi.org/10.1021/jp411737sDOI Listing
March 2014

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol.

J Chem Phys 2012 Sep;137(10):104506

Center for Molecular Modeling, QCMM Alliance Ghent-Brussels, Ghent University, Technologiepark 903, B-9052 Zwijnaarde, Belgium.

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https://biblio.ugent.be/publication/3006357/file/3006359.pdf
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http://scitation.aip.org/content/aip/journal/jcp/137/10/10.1
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http://dx.doi.org/10.1063/1.4749929DOI Listing
September 2012

Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds.

J Chem Theory Comput 2012 Feb 23;8(2):554-62. Epub 2012 Jan 23.

Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario, Canada.

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http://dx.doi.org/10.1021/ct2007742DOI Listing
February 2012

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides.

J Chem Theory Comput 2012 Feb 17;8(2):661-76. Epub 2012 Jan 17.

Center For Molecular Modeling, Ghent University , Technologiepark 903, 9050 Zwijnaarde, Belgium (Member of the QCMM Ghent-Brussels Alliance Group).

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http://dx.doi.org/10.1021/ct200512eDOI Listing
February 2012

Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth.

J Chem Theory Comput 2011 Apr 3;7(4):1045-61. Epub 2011 Mar 3.

Center for Molecular Modeling, QCMM Alliance Ghent-Brussels, Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.

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http://dx.doi.org/10.1021/ct100538cDOI Listing
April 2011

Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study.

J Phys Chem B 2010 Dec 22;114(49):16655-65. Epub 2010 Nov 22.

Center for Molecular Modeling, Ghent University, Technologiepark 903, B-9052 Zwijnaarde, Belgium QCMM-alliance Ghent-Brussels, Belgium.

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http://dx.doi.org/10.1021/jp109763tDOI Listing
December 2010

TAMkin: a versatile package for vibrational analysis and chemical kinetics.

J Chem Inf Model 2010 Sep;50(9):1736-50

Center for Molecular Modeling, QCMM Alliance Ghent-Brussels, Ghent University, 9052 Zwijnaarde, Belgium.

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http://dx.doi.org/10.1021/ci100099gDOI Listing
September 2010

Conformational sampling of macrocyclic alkenes using a Kennard-Stone-based algorithm.

J Phys Chem A 2010 Jul;114(25):6879-87

Center for Molecular Modeling, Ghent University, Technologiepark 903, B-9052 Zwijnaarde, Belgium.

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http://dx.doi.org/10.1021/jp1022778DOI Listing
July 2010

Molecular dynamics study of the silica-water-SDA interactions.

Phys Chem Chem Phys 2009 Sep;11(35):7605-10

Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Eindhoven, The Netherlands.

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September 2009

The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.

J Chem Phys 2009 Jul;131(4):044127

Center for Molecular Modeling, Ghent University, 9000 Ghent, Belgium.

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http://dx.doi.org/10.1063/1.3187034DOI Listing
July 2009

MD-tracks: a productive solution for the advanced analysis of molecular dynamics and Monte Carlo simulations.

J Chem Inf Model 2008 Dec;48(12):2414-24

Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, 9000 Ghent, Belgium.

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http://dx.doi.org/10.1021/ci800233yDOI Listing
December 2008

Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments.

J Phys Chem B 2008 Jun 30;112(25):7618-30. Epub 2008 May 30.

Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, B-9000 Gent, Belgium.

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http://dx.doi.org/10.1021/jp711997yDOI Listing
June 2008

Effect of temperature on the EPR properties of a rhamnose alkoxy radical: a DFT molecular dynamics study.

Spectrochim Acta A Mol Biomol Spectrosc 2008 May 2;69(5):1388-94. Epub 2007 Oct 2.

Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, B-9000 Gent, Belgium.

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http://dx.doi.org/10.1016/j.saa.2007.09.034DOI Listing
May 2008