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Journal of Molecular Graphics & Modelling|May 23, 2026
Fullerene-superatom nanocluster adducts. On the C60-M@Si162+ (M=Cr, Mo, W) interaction towards hybrid materialsPeter L Rodríguez-Kessler, Alvaro Muñoz-CastroJournal of Molecular Graphics & Modelling|June 8, 2026
Milk-derived bioactive peptides as prospective ERK2 inhibitors: A computational screening strategy toward anticancer therapeuticsNahlah Makki Almansour, Mahmoud A A IbrahimJournal of Molecular Graphics & Modelling|June 13, 2026
EGFR tyrosine kinase inactivation by Withacoagulin-induced conformational shiftSmita Manjari Panda, Umakanta TripathyJournal of Molecular Graphics & Modelling|June 16, 2026
Dicyanoimidazole (DCI) and Dicyanobenzoimidazole (DCBI) based D-π-A organic dyes as next-generation acceptors for metal-free DSSCsAnanta Panigrahi, Prabhat K SahuJournal of Molecular Graphics & Modelling|September 26, 2018
On the misincorporation of nucleotides opposite mutagenic cyclic 1,N2-propanoguanine: A computational investigationV Srinivasadesikan, Ya-Chi Chen, Shyi-Long LeeJournal of Molecular Graphics & Modelling|May 14, 2020
DFT study on dibenzofuran conversion to cyclohexane and benzene in gas, water and methanol solventsKushagra Agrawal, Nanda KishoreJournal of Molecular Graphics & Modelling|November 15, 2019
Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysisMohammed Salah, Abdellah Zeroual, Souad Jorio, et al.Journal of Molecular Graphics & Modelling|October 1, 2021
Theoretical study of gas-phase detoxication of DMMP and DMPT using ammonia-borane and its analogous compoundTamalika Ash, Tanay Debnath, Soumadip Banerjee, et al.Journal of Molecular Graphics & Modelling|December 13, 2021
High velocity impact analysis of free-free carbon nanotubesS Ajori, A Ameri, R AnsariJournal of Molecular Graphics & Modelling|August 5, 2022
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complexSamir Kenouche, Jorge I Martínez-ArayaPageof 408