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Journal of Molecular Modeling|March 3, 2011
Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetyleneLili Zhang, Hui-Ling Liu, Guang-Hui Yang, et al.Journal of Molecular Modeling|October 20, 2010
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysisMaria Luisa Cerón, Barbara Herrera, Paulo Araya, et al.Journal of Molecular Modeling|June 22, 2010
Triplet fluoranthenes: aromaticity versus unpaired electronsSvetlana Marković, Jelena Đurđević, Svetlana Jeremić, et al.Journal of Molecular Modeling|July 27, 2010
Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroidsLizhi Jiang, Jingyang Gu, Xiaolei ZhuJournal of Molecular Modeling|May 12, 2011
Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolateLilia Serrato-Villegas, Marco Gallo, Marcos Delgado-Ríos, et al.Journal of Molecular Modeling|August 19, 2018
Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFTE V Shah, V Kumar, B K Sharma, et al.Journal of Molecular Modeling|September 10, 2020
Quasi-planar B36 boron cluster: a new potential basis for ammonia detectionZhongqu Wang, Yingji Li, Gan Sheng-Jiang, et al.Journal of Molecular Modeling|June 13, 2026
A DFT investigation on the chemisorption mechanism and coordinate bonding of chromium by polyphenol-silica composites: insights from NCI and QTAIM analysesFatur Assyidiq, Dino Dewantara, Ambo Intang, et al.Journal of Molecular Modeling|June 15, 2026
Mechanistic DFT investigation of the cycloaddition reaction of nitrones with allene-propargyl equilibria toward isoxazoline and isoxazolidine derivativesIbrahima Ngom, Mohamed Oussama Zouaghi, Imen Ferchichi, et al.Journal of Molecular Modeling|November 13, 2007
AutoMotif Server for prediction of phosphorylation sites in proteins using support vector machine: 2007 updateDariusz Plewczynski, Adrian Tkacz, Lucjan S Wyrwicz, et al.Pageof 696