Molecular Simulation

Papers
(The H4-Index of Molecular Simulation is 16. 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 2020-11-01 to 2024-11-01.)
ArticleCitations
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform67
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study66
Materials Studio 20th anniversary46
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks33
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach33
Molecular simulations of interfacial systems: challenges, applications and future perspectives22
Understanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C3N4: a theoretical study21
Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method21
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors20
PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions20
Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation19
A molecular docking and dynamic approach to screen inhibitors against ZnuA1 ofCandidatusLiberibacter asiaticus19
Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised 18
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation18
RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models17
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water17
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach16
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