Show
Sort by
-
- Journal Article
- A1
- open access
Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
-
- Journal Article
- A1
- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
-
- Conference Paper
- open access
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime
(2023) EUROMOF 2023. -
- Journal Article
- A1
- open access
OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
-
- Journal Article
- A2
- open access
Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions
-
Applying classical Density Functional Theory to efficiently characterize adsorption of (non-)spherically symmetric guests in MOFs
-
- Conference Paper
- C3
- open access
Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation
-
- Conference Paper
- C3
- open access
Force field based GCMC simulation for characterisation of adsorption and separation in MOFs
-
- Journal Article
- A1
- open access
Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring
-
- Journal Article
- A1
- open access
Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
-
- Journal Article
- A1
- open access
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
-
- Journal Article
- A1
- open access
Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations
-
- Journal Article
- A1
- open access
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
-
- Journal Article
- A1
- open access
Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
-
- Journal Article
- A1
- open access
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals
-
- Journal Article
- A1
- open access
Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective
-
- Journal Article
- A1
- open access
Pillared-layered metal-organic frameworks for mechanical energy storage applications
-
- Journal Article
- A1
- open access
Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations
-
Thermodynamic modeling of the selective adsorption of carbon dioxide over methane in the mechanically constrained breathing MIL‐53(Cr)
-
- 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
-
- Journal Article
- A1
- open access
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
-
- Journal Article
- A1
- open access
Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
-
- Journal Article
- A1
- open access
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
-
- Conference Paper
- C3
- open access
Non-covalent force field expressed in terms of spherical density functions
-
- Journal Article
- A1
- open access
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
-
- Journal Article
- A1
- open access
Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach
-
- Book Chapter
- open access
Entropy contributions to transition state modeling
-
- Journal Article
- A1
- open access
Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration
-
- Journal Article
- A1
- open access
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
-
- Journal Article
- A1
- open access
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation
-
- Journal Article
- A1
- open access
Vibrational fingerprint of the absorption properties of UiO-type MOF materials
-
- Journal Article
- A1
- open access
Is the error on first-principles volume predictions absolute or relative?
-
- Journal Article
- A1
- open access
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
-
- Journal Article
- A1
- open access
Mechanical energy storage performance of an aluminum fumarate metal-organic framework
-
- Journal Article
- A1
- open access
On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
-
- Journal Article
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
-
- Journal Article
- A1
- open access
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
-
- Journal Article
- A1
- open access
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
-
- Journal Article
- A1
- open access
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks
-
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
-
- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
-
Insights in the behaviour of metal-organic frameworks through molecular modeling : from force field derivation to thermodynamic analysis
(2015) -
- Journal Article
- A1
- open access
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
-
- Conference Paper
- C3
- open access
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
-
On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53
-
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
-
- Conference Paper
- C3
- open access
Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
-
- Conference Paper
- C3
- open access
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
-
- Journal Article
- A1
- open access
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
-
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
-
Valence force fields for microporous materials
-
- Conference Paper
- C3
- open access
Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)
-
Using density functional theory for estimating force field parameters
-
- Conference Paper
- C1
- open access
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics
-
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics