Journal of Molecular Liquids · 2022
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
Read summary →Cited 41×
Computational Chemistry & Molecular Simulation research
30+ peer-reviewed papers · cited 500+ times · across 26 journals
Peer-reviewed research from the StemSkills Lab team on Computational Chemistry & Molecular Simulation. Each entry summarises the paper in plain language and links to the original publication.
Journal of Molecular Liquids · 2025
Choline-based amino acid ionic liquids for CO2 capture
Read summary →Cited 22×
Nucleic Acids Research · 2022
Occurrence and stability of anion–π interactions between phosphate and nucleobases in functional RNA molecules
Read summary →Cited 17×
Journal of Biomolecular Structure and Dynamics · 2022
DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2
Read summary →Cited 15×
Chemical Physics Letters · 2022
Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
Read summary →Cited 13×
Vietnam Journal of Chemistry · 2022
DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib
Read summary →Cited 13×
Results in Surfaces and Interfaces · 2023
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Read summary →Cited 12×
Polycyclic Aromatic Compounds · 2022
Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation
Read summary →Cited 7×
Journal of Molecular Structure · 2022
Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations
Read summary →Cited 2×
The Journal of Physical Chemistry A · 2023
Mg-Containing Zn3O3 Structures for Detection of CO2: A DFT Study on CHEM Effects of SERS and Electronic Properties
Read summary →Cited 2×
Polycyclic Aromatic Compounds · 2022
Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents
Read summary →Cited 1×
Journal of Raman Spectroscopy · 2025