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Journal of Molecular Graphics & Modelling|October 27, 2009
First principle study towards the influence of Cd2+ on the morphology of sodium chlorideAjeet Singh, Anik Sen, Bishwajit GangulyJournal of Molecular Graphics & Modelling|October 23, 2012
Comparative electronic structures and UV-vis spectra of tribenzosubporphyrin, tribenzomonoazasubporphyrin, tribenzodiazasubporphyrin, and subphthalocyanine: insight from DFT and TDDFT calculationsYunling Gao, Pavlo V Solntsev, Victor N NemykinJournal of Molecular Graphics & Modelling|September 5, 2016
Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituentsGabriela L BoroskyJournal of Molecular Graphics & Modelling|October 17, 2016
DFT simulation towards evaluation the molecular structure and properties of the heterogeneous C16Mg8O8 nano-cage as selective nano-sensor for H2 and N2 gasesParnia Abyar Ghamsari, Milad Nouraliei, Sara Soleimani GorganiJournal of Molecular Graphics & Modelling|November 18, 2017
Controlled stabilization of anionic forms of the uracil derivatives: A DFT studyMargarita G Ilyina, Edward M Khamitov, Akhat G Mustafin, et al.Journal of Molecular Graphics & Modelling|July 13, 2020
Computational study on atom-economic alkyne hydrotelluration reaction using benchmarked ECP for TeElambalassery G Jayasree, Mohanan AswathyJournal of Molecular Graphics & Modelling|August 3, 2020
DFT-based reactivity and QSPR studies of platinum (IV) anticancer drugsPubalee SarmahJournal of Molecular Graphics & Modelling|December 7, 2021
Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalystThuy Thi Phan, Linh Thao Thi Dao, Ly Phương Thi Giang, et al.Journal of Molecular Graphics & Modelling|September 27, 2022
Energetics and electronics of polar Diels-Alder reactions at the atomic level: QTAIM and IQA analyses of complete IRC pathsLucas Freitas Feitosa, Renan Borsoi Campos, Wagner Eduardo RichterJournal of Molecular Graphics & Modelling|August 30, 2023
Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactionsEkaterina S Akhmetshina, Sergey L KhursanPageof 407