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- 2014
- Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
- Critical analysis of the accuracy of models predicting or extracting liquid structure information
- 2012
- Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol
- Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
- 2011
- First principle kinetic studies of zeolite-catalyzed methylation reactions
- Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies