OOIR: Observatory of International Research

Papers

(The H4-Index of Molecular Simulation is 17. 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 2020-04-01 to 2024-04-01.)

Article	Citations
A review of advancements in coarse-grained molecular dynamics simulations	104
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far	89
COMPASS III: automated fitting workflows and extension to ionic liquids	80
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study	64
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform	49
Recent advances in the continuous fractional component Monte Carlo methodology	39
Materials Studio 20th anniversary	36
The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study	34
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks	29
Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations	27
Solvent-free grindstone synthesis of four new (E)-7-(arylidene)-indanones and their structural, spectroscopic and quantum chemical study: a comprehensive theoretical and experimental exploratio	26
Monte Carlo simulations of hydrogen adsorption in fullerene pillared graphene nanocomposites	22
T cell epitope designing for dengue peptide vaccine using docking and molecular simulation studies	21
Ab initio study of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery	20
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors	19
A molecular docking and dynamic approach to screen inhibitors against ZnuA1 ofCandidatusLiberibacter asiaticus	18
Dimethyl and ethyl methyl ether adsorption studies on β-antimonene nanosheets – a first-principles study	17
Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges	17
Reactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates	17
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach	17