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- Conference Paper
- C3
- open access
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
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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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Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions
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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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First principle kinetic studies of zeolite-catalyzed methylation reactions
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Efficient calculation of QM/MM frequencies with the mobile block hessian
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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
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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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- Journal Article
- A1
- open access
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
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- Conference Paper
- C3
- open access
Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks
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Understanding framework flexibility by Monte Carlo simulation
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Comparative study of various normal mode analysis techniques based on partial Hessians
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TAMkin : a versatile package for vibrational analysis and chemical kinetics