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Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
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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
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
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- Conference Paper
- C3
- open access
Implosion-based mapping procedure between all-atom and coarse-grained normal modes
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Free energy profile of 'breathing' flexible porous frameworks
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Introducing BSSE as an extra energy term in molecular dynamics
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Efficient calculation of QM/MM frequencies with the mobile block hessian
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- Conference Paper
- C3
- open access
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34
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TAMkin : a versatile package for vibrational analysis and chemical kinetics
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- Conference Paper
- C3
- open access
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian