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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
- Tailoring metal-organic frameworks for adsorption applications
- 2013
- Oxygen diffusion water, alkanes, and lipid bilayers
- On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53
- 2012
- Free energy profile of 'breathing' flexible porous frameworks
- Implosion-based mapping procedure between all-atom and coarse-grained normal modes
- Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
- Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
- 2011
- A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34