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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| -
Investigation of asphalt aging behaviour due to oxidation using molecular dynamics simulation
Taylor & Francis Verlag | 2016| -
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| -
The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
Taylor & Francis Verlag | 2020| -
iRASPA: GPU-accelerated visualization software for materials scientists
Free accessTaylor & Francis Verlag | 2018| -
Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods
Taylor & Francis Verlag | 2017| -
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
Taylor & Francis Verlag | 2019| -
MolMod – an open access database of force fields for molecular simulations of fluids
Taylor & Francis Verlag | 2019| -
Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage
Taylor & Francis Verlag | 2019| -
Recent advances in the continuous fractional component Monte Carlo methodology
Free accessTaylor & Francis Verlag | 2021| -
Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics
Taylor & Francis Verlag | 2014| -
Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials
Taylor & Francis Verlag | 2018|
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