引用次数
引用: 5,356
H-指数: 36
I10-指数 : 62
出版物: 98
Quantum Free Energy Profiles for Molecular Proton Transfers
Lamaire , Aran and Cools-Ceuppens , Maarten and Bocus , Massimo and Verstraelen
Journal of Chemical Theory and Computation 19 ( 1) 18 -24
1
2022
Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal-Organic Framework.
Stefan Kaskel , Toon Verstraelen , Simon Krause , Jack D. Evans
Journal of the American Chemical Society 143 ( 11) 4143 -4147
1
2021
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.
Toon Verstraelen , Robert Rüger , Matti Hellström , Leonid Komissarov
Journal of Chemical Information and Modeling
2021
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
Sandra Rabi , Anand H. G. Patel , Steven K. Burger , Toon Verstraelen
Structural Chemistry 28 ( 5) 1501 -1511
4
2017
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
Louis Vanduyfhuys , Steven Vandenbrande , Jelle Wieme , Michel Waroquier
Journal of Computational Chemistry 39 ( 16) 999 -1011
55
2018
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.
Toon Verstraelen , William Adams , Leila Pujal , Alireza Tehrani
Journal of Computational Chemistry 42 ( 6) 458 -464
2021
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.
Maximiliano Riquelme , Alejandro Lara , David L. Mobley , Toon Verstraelen
Journal of Chemical Information and Modeling 58 ( 9) 1779 -1797
43
2018
Assessing the accuracy of new geminal-based approaches.
Paweł Tecmer , Katharina Boguslawski , Paul A. Johnson , Peter A. Limacher
Journal of Physical Chemistry A 118 ( 39) 9058 -9068
76
2014
The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1.
Esteban Vöhringer-Martinez , Toon Verstraelen , Paul W. Ayers
Journal of Physical Chemistry B 118 ( 33) 9871 -9880
13
2014
Minimal basis iterative stockholder : atoms in molecules for force-field development
Toon Verstraelen , Steven Vandenbrande , Farnaz Heidar-Zadeh , Louis Vanduyfhuys
Journal of Chemical Theory and Computation 12 ( 8) 3894 -3912
54
2016
When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory.
Farnaz Heidar-Zadeh , Ramón Alain Miranda-Quintana , Toon Verstraelen , Patrick Bultinck
Journal of Chemical Theory and Computation 12 ( 12) 5777 -5787
38
2016
eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations.
Md Mahbubul Islam , Grigory Kolesov , Toon Verstraelen , Efthimios Kaxiras
Journal of Chemical Theory and Computation 12 ( 8) 3463 -3472
87
2016
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions
Steven Vandenbrande , Michel Waroquier , Veronique Van Speybroeck , Toon Verstraelen
Journal of Chemical Theory and Computation 13 ( 1) 161 -179
23
2017
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields.
Steven Vandenbrande , Toon Verstraelen , Juan José Gutiérrez-Sevillano , Michel Waroquier
Journal of Physical Chemistry C 121 ( 45) 25309 -25322
9
2017
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments.
Ewald Pauwels , Toon Verstraelen , Hendrik De Cooman , Veronique Van Speybroeck
Journal of Physical Chemistry B 112 ( 25) 7618 -7630
11
2008
MFI Fingerprint : How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth
David Lesthaeghe , Peter Vansteenkiste , Toon Verstraelen , An Ghysels
Journal of Physical Chemistry C 112 ( 25) 9186 -9191
37
2008
Direct computation of parameters for accurate polarizable force fields
Toon Verstraelen , Steven Vandenbrande , Paul W. Ayers
The Journal of Chemical Physics 141 ( 19) 194114 -194114
11
2014
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis
Toon Verstraelen , Bartłomiej M. Szyja , David Lesthaeghe , Reinout Declerck
Topics in Catalysis 52 ( 9) 1261 -1271
26
2009
Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth.
Marc Van Houteghem , Toon Verstraelen , Dimitri Van Neck , Christine Kirschhock
Journal of Chemical Theory and Computation 7 ( 4) 1045 -1061
8
2011
Paul W. Ayers Steven Vandenbrande Farnaz Heidar-Zadeh Adri van Duin An Ghysels Esteban Vöhringer-Martinez Patrick Bultinck Matthias Vandichel Matthew Chan Saron Catak Bartłomiej Szyja Danny Vanpoucke Joeri Denayer Paweł Tecmer Paul Andrew Johnson Katharina Boguslawski Patrick T. Gunning Alexander Aerts Monique A. van der Veen