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Journal of Molecular Graphics & Modelling|May 2, 2025
Application of machine learning approaches for estimating carbon dioxide absorption capacity of a variety of blended imidazolium-based ionic liquidsAlexei Rozhenko, Fahimeh Hadavimoghaddam, Peyvand Valeh-E-Sheyda, et al.Journal of Molecular Graphics & Modelling|April 25, 2025
Protein recognition is chiefly mediated by the CDR2 region in TREM2 - an in silico characterizationPedro H S Dantas, Amanda O Matos, Mike T C Colmenares, et al.Journal of Molecular Graphics & Modelling|March 30, 2025
The role of donor units in band gap engineering of donor-acceptor conjugated polymersTugba Haciefendioglu, Erol YildirimJournal of Molecular Graphics & Modelling|April 5, 2025
In-silico site-directed mutagenesis and MD simulation analysis to enhance the potential of symbiont fungal chitinase of Beauveria bassiana for bioinsecticide developmentShruti Gupta, Hemant Kumar, Anand Kumar PandeyJournal of Molecular Graphics & Modelling|April 15, 2025
Structure based prediction of selective MraY inhibitorsSonali Chavan, Thomas Olsson, Gunnar NymanJournal of Molecular Graphics & Modelling|April 8, 2025
Deciphering structural and electronic basis of silicon carbide quantum dots for photovoltaic performance: A DFT and molecular correlational analysisSadaf Noreen, Sajjad H Sumrra, Hussein A K Kyhoiesh, et al.Journal of Molecular Graphics & Modelling|April 8, 2025
Tuning charge transport in polydopamine tetramers via oxidation state and orientation in supramolecular junctions with gold contacts: An ab initio DFT studyAdrian Olejnik, Robert Bogdanowicz, Jacek RylJournal of Molecular Graphics & Modelling|March 20, 2025
Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studiesChen Manjiao, Jiang Qianxi, Yu Jinlong, et al.Journal of Molecular Graphics & Modelling|March 13, 2025
The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT methodFayyaz Hussain, Aqsa Arooj, Muhammad Imran, et al.Journal of Molecular Graphics & Modelling|March 20, 2025
DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi2O3 oxide materials for photocatalytic applicationsFarah Fahim, Muhammad Ramzan, Muhammad Waqas Mukhtar, et al.Pageof 407