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Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example
Free accessDSpace@MIT | 2016| -
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
Free accessTaylor & Francis Verlag | 2016| -
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| -
Unconstrained enhanced sampling for free energy calculations of biomolecules: a review
Taylor & Francis Verlag | 2016| -
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|
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