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Machine learning potentials for metal-organic frameworks using an incremental learning approach
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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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Quantum free energy profiles for molecular proton transfers
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- Journal Article
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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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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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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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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Ab initio evaluation of Henry coefficients using importance sampling
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- Conference Paper
- C3
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Non-covalent force field expressed in terms of spherical density functions
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- Journal Article
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The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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- Journal Article
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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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- Journal Article
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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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Minimal basis iterative stockholder : atoms in molecules for force-field development
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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
- A1
- 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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- Journal Article
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Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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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
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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
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ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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- Conference Paper
- C3
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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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- Journal Article
- A1
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Assessment of atomic charge models for gas-phase computations on polypeptides
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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
- open access
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
- A1
- 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
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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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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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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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