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Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions
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First principle kinetic studies of zeolite-catalyzed methylation reactions
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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
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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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Understanding framework flexibility by Monte Carlo simulation
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Advanced normal mode analysis for multi-scale modeling
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Comparative study of various normal mode analysis techniques based on partial Hessians
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Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
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- Conference Paper
- C1
- open access
Normal mode analysis of macromolecular systems with the Mobile Block Hessian method
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- Conference Paper
- C3
- open access
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method
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- Conference Paper
- C3
- open access
On the development of a partial vibrational analysis within a QM/MM approach
(2008) -
- Conference Paper
- C3
- open access
An efficient approach for the calculation of frequencies in macromolecules
(2008) -
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems
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- Journal Article
- A1
- open access
Role of mean free path in spatial phase correlation and nodal screening