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Journal of Molecular Modeling|March 16, 2024
Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylationLuis F Resende, Josefredo R PliegoJournal of Molecular Modeling|March 21, 2024
Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4'-methylpyrazinyl)ethyleneAdebayo A Adeniyi, Jeanet Conradie, Karel G Von EschwegeJournal of Molecular Modeling|April 1, 2024
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT studyBalachandar Waddar, Suman Gandi, Saidi Reddy Parne, et al.Journal of Molecular Modeling|September 13, 2024
Codoped germanene with 3p and 4p elements elementsPablo A Denis, Jose A S Laranjeira, Nicolas F Martins, et al.Journal of Molecular Modeling|October 4, 2024
Non-covalent interactions and charge transfer in the CO activation by low-valent group 14 complexesCarlos Castillo-Orellana, Esteban Vöhringer-Martinez, Nery Villegas-EscobarJournal of Molecular Modeling|September 26, 2024
Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer's diseaseDaniel S de Sousa, Aldineia P da Silva, Laise P A Chiari, et al.Journal of Molecular Modeling|September 27, 2024
Analytical potential energy functions for CO in its ground and excited electronic statesJudith P Araújo, Maikel Y Ballester, Isadora G Lugão, et al.Journal of Molecular Modeling|September 19, 2024
Reactivity assessment of oligomeric systems associated with crystalline and amorphous cellulose for bioethanol production: a DFT studySâmique K C Araujo Camargo, Augusto Batagin-Neto, Gustavo Ventorim, et al.Journal of Molecular Modeling|September 17, 2024
Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible regionMarrigje M ConradieJournal of Molecular Modeling|September 17, 2024
Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cellsZobia Rabbani, Muhammad Usman Khan, Abida Anwar, et al.Pageof 696