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Journal of Molecular Modeling|October 11, 2019
Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics studyS Ajori, S Haghighi, R AnsariJournal of Molecular Modeling|June 27, 2019
Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leavesMaría F Manrique-de-la-Cuba, Pamela Gamero-Begazo, Diego E Valencia, et al.Journal of Molecular Modeling|July 12, 2019
The influence of water potential in simulation: a catabolite activator protein case studySteven Y Liem, Paul L A PopelierJournal of Molecular Modeling|July 1, 2019
Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculationsMariana Kozlowska, Bernd Meyer, Pawel RodziewiczJournal of Molecular Modeling|February 14, 2022
In silico screening of potential β-secretase (BACE1) inhibitors from VIETHERB databaseNguyen Thao Nhung, Nhung Duong, Huong Thi Thu Phung, et al.Journal of Molecular Modeling|February 19, 2022
Density functional theory studies on C20 with substitutional TinNn impuritiesYan Cao, Abdol Ghaffar Ebadi, Zahra Rahmani, et al.Journal of Molecular Modeling|February 3, 2022
Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticlesJayabalaji G, Rajapandian Varatharaj, Meena Devi JJournal of Molecular Modeling|March 16, 2022
Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculationJian Gao, Yinchuan Wang, Kaihang Li, et al.Journal of Molecular Modeling|April 8, 2022
Revisiting the hydroxylation phenomenon of SiO2: a study through "hard-hard" and "soft-soft" interactionsOrisson P Gomes, João P C Rheinheimer, Leonardo F G Dias, et al.Journal of Molecular Modeling|April 4, 2022
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange correctionsSávio Fonseca, Lucas Santos, Regina Pereira, et al.Pageof 694