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Journal 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 KhursanJournal of Molecular Graphics & Modelling|August 27, 2023
Strained thiacyclophanes: Reducing properties and gauge of transannular interactionsElambalassery G Jayasree, Chinthu SukumarJournal of Molecular Graphics & Modelling|April 7, 2023
DNA sequencing via molecular dynamics simulation with functionalized graphene nanoporeMohammad M Mohammadi, Omid Bavi, Yousef JamaliJournal of Molecular Graphics & Modelling|May 20, 2026
Understanding the synergistic role of Ni/Pt doping and γ-Al2O3 support in tuning CO2 adsorption and activation on Cu13 nanoclustersQamar Abuhassan, Husni Farah, O S Waleed, et al.Pageof 407