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RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
Free accessTaylor & Francis Verlag | 2016| -
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
Online Contents | 2016| -
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
Taylor & Francis Verlag | 2019| -
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
Free accessTaylor & Francis Verlag | 2021| -
A review of advancements in coarse-grained molecular dynamics simulations
Taylor & Francis Verlag | 2021| -
Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study
Taylor & Francis Verlag | 2022| -
Evaluation of thermo-mechanical properties of graphene/carbon-nanotubes modified asphalt with molecular simulation
Taylor & Francis Verlag | 2017| -
Unconstrained enhanced sampling for free energy calculations of biomolecules: a review
Taylor & Francis Verlag | 2016| -
Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage
Taylor & Francis Verlag | 2019| -
Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study
Taylor & Francis Verlag | 2018| -
Investigation of asphalt aging behaviour due to oxidation using molecular dynamics simulation
Taylor & Francis Verlag | 2016| -
iRASPA: GPU-accelerated visualization software for materials scientists
Free accessTaylor & Francis Verlag | 2018| -
Understanding interaction and dynamics of water molecules in the epoxy via molecular dynamics simulation
Taylor & Francis Verlag | 2019| -
Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach
Taylor & Francis Verlag | 2018| -
The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
Taylor & Francis Verlag | 2020|
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