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List of works by Toon Verstraelen

A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks.

scientific article

ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.

scientific article published in February 2013

Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al).

scientific article published on 20 August 2012

Ab initio evaluation of Henry coefficients using importance sampling

scientific article published on 09 November 2018

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

scientific article published in September 2012

Assessing the accuracy of new geminal-based approaches.

scientific article published on 30 April 2014

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

scientific article published on 17 January 2012

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

scientific article published on 3 March 2011

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

scientific article published on 23 January 2012

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

scientific article published in April 2008

Can the electronegativity equalization method predict spectroscopic properties?

scientific article

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

scientific article published in July 2010

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

scientific article published on 20 February 2014

Direct computation of parameters for accurate polarizable force fields

scientific article published in November 2014

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

scientific article published on 5 April 2013

Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system

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

scientific article published on 31 August 2018

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

scientific article published on 27 December 2020

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

scientific article

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

scientific article published on 17 November 2017

Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

scientific article published in January 2009

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

scientific article published on December 2008

MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth

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

scientific article published on 01 August 2014

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

scientific article

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

scientific article published on 6 July 2016

Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential

scientific article published on 16 February 2022

Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes

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

scientific article published in September 2009

Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

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

scientific article published on 01 August 2018

New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

article

Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide: experimental study and theoretical rationalization

scientific article published in July 2010

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

scientific article

ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

scientific article published on 12 November 2019

TAMkin: a versatile package for vibrational analysis and chemical kinetics

scientific article published on September 2010

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

scientific article published on 30 May 2008

The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data.

scientific article

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

scientific article published on 9 December 2016

The Significance of Parameters in Charge Equilibration Models.

scientific article published on 2 May 2011

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

scientific article published in July 2009

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

scientific article

The local response of global descriptors

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

scientific article published on 25 July 2016

Vibrational modes in partially optimized molecular systems

scientific article published in June 2007

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

scientific article published on 30 November 2016

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

scientific article published on 11 July 2016

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