Show
Sort by
-
- Journal Article
- A1
- open access
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
-
- Journal Article
- A1
- open access
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks
-
- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
-
- Journal Article
- A1
- open access
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
-
- Journal Article
- A1
- open access
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
-
- Conference Paper
- P1
- open access
Normal mode analysis of macromolecular systems with the mobile block Hessian method
-
- Conference Paper
- C3
- open access
Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques
(2015) -
- Journal Article
- A1
- open access
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
-
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
-
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package