Show
Sort by
-
- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
-
Tailoring metal-organic frameworks for adsorption applications
-
Critical analysis of the accuracy of models predicting or extracting liquid structure information
-
- 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
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
-
- Journal Article
- A1
- open access
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
-
Introducing BSSE as an extra energy term in molecular dynamics
-
TAMkin : a versatile package for vibrational analysis and chemical kinetics
-
Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
-
MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
-
Vibrational modes in partially optimized molecular systems