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Permeation rates of oxygen through a lipid bilayer using replica exchange transition interface sampling
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- Journal Article
- A1
- open access
Sampling efficiency of the counting method for permeability calculations estimated with the inhomogeneous solubility–diffusion model
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Oxygen permeation pathways through phospholipid membranes in the liquid ordered and liquid disordered phases
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Inhomogeneous solubility-diffusion model gives insight in efficacy of counting crossings method to calculate the membrane permeability
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Path sampling methodology for membrane permeability simulations
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- Journal Article
- A1
- open access
Membrane permeability of small molecules from unbiased molecular dynamics simulations
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- Journal Article
- A1
- open access
The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
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Position-dependent diffusion tensors in anisotropic media from simulation : oxygen transport in and through membranes
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- Journal Article
- A1
- open access
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks
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- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
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- Journal Article
- A1
- open access
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
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- Journal Article
- A1
- open access
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
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- Conference Paper
- P1
- open access
Normal mode analysis of macromolecular systems with the mobile block Hessian method
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Tailoring metal-organic frameworks for adsorption applications
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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53
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- Conference Paper
- C3
- open access
Oxygen diffusion water, alkanes, and lipid bilayers
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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
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Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
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- Conference Paper
- C3
- open access
The evaluation of the QM/MM full Hessian and some applications
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The evaluation of QM/MM full Hessian and some applications
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- PhD Thesis
- open access
Development of an Accurate and Efficient Method for Normal Mode Analysis in Extended Molecular Systems: the Mobile Block Hessian Method
(2009) -
- Conference Paper
- C3
- open access
Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach
(2008) -
Vibrational modes in partially optimized molecular systems