Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, +153

Molecular Physics

Program PackageEngineeringTheoretical Inorganic ChemistryImplicit Solvation ModelsMolecular Biology +20

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

An Ghysels, Toon Verstraelen, Karen Hemelsoet, +2

Journal of Chemical Information and Modeling

EngineeringChemical AnalysisComputational ChemistryChemistryMolecular Design +17

First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

Véronique Van Speybroeck, Jeroen Van der Mynsbrugge, Matthias Vandichel, +5

Journal of the American Chemical Society

Permeability of membranes in the liquid ordered and liquid disordered phases

An Ghysels, Andreas Krämer, Richard M. Venable, +4

Nature Communications

A Comparison of Barostats for the Mechanical Characterization of Metal–Organic Frameworks

Sven M. J. Rogge, Louis Vanduyfhuys, An Ghysels, +4

Journal of Chemical Theory and Computation

Vibrational modes in partially optimized molecular systems

An Ghysels, Dimitri Van Neck, Véronique Van Speybroeck, +2

The Journal of Chemical Physics

Vibronic InteractionLocalized Vibrational ModesEngineeringPhysicsLink Atoms +12

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

Bart A. De Moor, An Ghysels, Marie‐Françoise Reyniers, +3

Journal of Chemical Theory and Computation

EngineeringComputational ChemistryChemistrySpectra-structure CorrelationEnergy Cutoff +17

Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites

An Ghysels, Samuel L. C. Moors, Karen Hemelsoet, +4

The Journal of Physical Chemistry C

EngineeringNanoporous MaterialOrganic ChemistryMolecular Dynamics TrajectoriesChemistry +14

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

David Lesthaeghe, Peter Vansteenkiste, Toon Verstraelen, +5

The Journal of Physical Chemistry C

Materials ScienceZeolite CrystalSilicalite-1 ZeoliteEngineeringNanoscale Chemistry +13

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

An Ghysels, Louis Vanduyfhuys, Matthias Vandichel, +3

The Journal of Physical Chemistry C