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- 0000-0001-9288-5608
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- Journal Article
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- open access
A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes
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- Journal Article
- A1
- open access
An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
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- Journal Article
- A1
- open access
Fanpy : a python library for prototyping multideterminant methods in ab initio quantum chemistry
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EMD data for the paper "Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"
(2023) -
- Journal Article
- A1
- open access
A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development
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- Journal Article
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- open access
Machine learning potentials for metal-organic frameworks using an incremental learning approach
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- Journal Article
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- open access
Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations
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- Journal Article
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- open access
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
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- Journal Article
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- open access
Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion
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The influence of heuristic and ad-hoc choices on the determination of lubricant viscosities from equilibrium molecular dynamics simulations
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- Journal Article
- A1
- open access
Quantum free energy profiles for molecular proton transfers
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- Journal Article
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- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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- Journal Article
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- open access
The significance of fluctuating charges for molecular polarizability and dispersion coefficients
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- Journal Article
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Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
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- Journal Article
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- open access
Constrained iterative Hirshfeld charges : a variational approach
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- Journal Article
- A1
- open access
Nonbonded force field parameters from minimal basis iterative stockholder partitioning of the molecular electron density improve CB7 host-guest affinity predictions
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- Conference Paper
- C3
- open access
Reliable calculation of lubricant properties from equilibrium molecular dynamics simulations
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- Journal Article
- A1
- open access
Zeo-1 : a computational data set of zeolite structures
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- Journal Article
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- open access
Modeling electronic response properties with an explicit-electron machine learning potential
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- Journal Article
- A1
- open access
GloMPO (Globally Managed Parallel Optimization) : a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations
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- Conference Paper
- C3
- open access
Reliable calculation of thermophysical lubricant properties from equilibrium molecular dynamics simulations
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- Journal Article
- A1
- open access
A new framework for frequency-dependent polarizable force fields
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- Journal Article
- A1
- open access
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
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- Journal Article
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- open access
Super-ions of sodium cations with hydrated hydroxide anions : inorganic structure-directing agents in zeolite synthesis
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- Conference Paper
- C3
- open access
Molecular Dynamics simulations for constitutive modelling of TEHL
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Charting the complete thermodynamic landscape of gas adsorption for a responsive metal–organic framework
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Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors
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- Journal Article
- A1
- open access
Improving the silicon interactions of GFN-xTB
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- Journal Article
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ParAMS : Parameter optimization for Atomistic and Molecular Simulations
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- Journal Article
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Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
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- Journal Article
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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- Journal Article
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ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights
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Variational information-theoretic atoms-in-molecules
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- Journal Article
- A1
- open access
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
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- Journal Article
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- open access
Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
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Multiscale partial charge estimation on graphene for neutral, doped and charged flakes
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- Journal Article
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- open access
Ab initio evaluation of Henry coefficients using importance sampling
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- Conference Paper
- C3
- open access
Characterisation of magnesium ascorbyl phosphate, a raw material in cell therapy
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- Conference Paper
- C3
- open access
Non-covalent force field expressed in terms of spherical density functions
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- Journal Article
- A1
- open access
Hydration free energies in the FreeSolv database calculated with polarized iterative Hirshfeld charges
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- Journal Article
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- open access
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
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- Journal Article
- A1
- open access
Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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- Journal Article
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Is the error on first-principles volume predictions absolute or relative?
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When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
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- Journal Article
- A1
- open access
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
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- Journal Article
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The ReaxFF reactive force-field : development, applications and future directions
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The local response of global descriptors
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- Journal Article
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- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
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- Journal Article
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An explicit approach to conceptual density functional theory descriptors of arbitrary order
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eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations
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- Journal Article
- A1
- open access
Can the electronegativity equalization method predict spectroscopic properties?
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- Journal Article
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QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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- Journal Article
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- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
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Tailoring metal-organic frameworks for adsorption applications
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Assessing the accuracy of new geminal-based approaches
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- Journal Article
- A1
- open access
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
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The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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Direct computation of parameters for accurate polarizable force fields
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Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach
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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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- Conference Paper
- C3
- open access
Charge transfer in polarizable force fields: importance of the electronic kinetic energy
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- Conference Paper
- C3
- open access
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
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Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
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- Journal Article
- A1
- open access
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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- Conference Paper
- C3
- open access
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
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New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
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- Conference Paper
- C3
- open access
ACKS2: atom-condensed Kohn Sham DFT approximated to second order
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- Conference Paper
- C3
- open access
Robust methods for predicting the transition states of chemical reactions: new approaches that focus on key coordinates
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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Automated parametrization of AMBER force field terms from vibrational analysis with a focus on functionalizing dinuclear zinc(II) scaffolds
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Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
- open access
Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
- open access
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
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- Journal Article
- A1
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Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
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- Journal Article
- A1
- open access
The conformational sensitivity of iterative stockholder partitioning schemes
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- Journal Article
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- open access
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
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Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
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Valence force fields for microporous materials
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- Conference Paper
- C3
- open access
Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)
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Using density functional theory for estimating force field parameters
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ACKS2: atom-condensed Khon Sham DFT approximated to second order
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- Journal Article
- A1
- open access
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
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- Conference Paper
- C3
- open access
Bond dissociation & electronegativity equalization
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Introducing BSSE as an extra energy term in molecular dynamics
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Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth
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The significance of parameters in charge equilibration models
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- Conference Paper
- C3
- open access
Faster potential energy surfaces: the art of making force fields
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- Conference Paper
- C3
- open access
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective
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Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization
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Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm
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TAMkin : a versatile package for vibrational analysis and chemical kinetics
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- Conference Paper
- C1
- open access
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics
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Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics
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Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
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Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study
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The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison
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Molecular dynamics study of the silica-water-SDA interactions
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The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison
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Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments
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Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis
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- PhD Thesis
- open access
Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials
(2009) -
Theoretical investigation of silica nanoparticles in zeolite aggregation
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Formation mechanisms for new zeolite materials from a molecular modeling perspective
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Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
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ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
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MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations
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- Journal Article
- A1
- open access
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study
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MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
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Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
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Vibrational modes in partially optimized molecular systems
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
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Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data