Research

Computational Chemistry & Molecular Simulation research

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.

• 38peer-reviewed papers
• 510citations
• 26journals

12 papers, newest first

• Investigating Water Sensing Capabilities of Ca‐ and Sr‐Containing (BaTiO3)3 Clusters: A Computational Study of Electronic Properties and Chemical Effects in Surface‐Enhanced Raman SpectroscopyJournal of Raman Spectroscopy · 2025
• Choline-based amino acid ionic liquids for CO2 captureJournal of Molecular Liquids · 202524citations
• Mg-Containing Zn3O3 Structures for Detection of CO2: A DFT Study on CHEM Effects of SERS and Electronic PropertiesThe Journal of Physical Chemistry A · 20232citations
• Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approachResults in Surfaces and Interfaces · 202312citations
• Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulationsChemical Physics Letters · 202213citations
• Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulationsJournal of Molecular Structure · 20222citations
• DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and RegorafenibVietnam Journal of Chemistry · 202213citations
• 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-2Journal of Biomolecular Structure and Dynamics · 202215citations
• Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different SolventsPolycyclic Aromatic Compounds · 20221citations
• Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical InvestigationPolycyclic Aromatic Compounds · 20227citations
• Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics studyJournal of Molecular Liquids · 202241citations
• Occurrence and stability of anion–π interactions between phosphate and nucleobases in functional RNA moleculesNucleic Acids Research · 202217citations