Molecular Simulation

Papers
(The H4-Index of Molecular Simulation is 18. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-05-01 to 2024-05-01.)
ArticleCitations
A review of advancements in coarse-grained molecular dynamics simulations108
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far90
COMPASS III: automated fitting workflows and extension to ionic liquids88
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study64
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform51
Recent advances in the continuous fractional component Monte Carlo methodology40
Materials Studio 20th anniversary37
The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study35
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks30
Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations27
Solvent-free grindstone synthesis of four new (E)-7-(arylidene)-indanones and their structural, spectroscopic and quantum chemical study: a comprehensive theoretical and experimental exploratio26
Monte Carlo simulations of hydrogen adsorption in fullerene pillared graphene nanocomposites22
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach22
T cell epitope designing for dengue peptide vaccine using docking and molecular simulation studies21
Ab initio study of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery20
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors19
Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges18
A molecular docking and dynamic approach to screen inhibitors against ZnuA1 ofCandidatusLiberibacter asiaticus18
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