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Journal of Molecular Modeling|July 11, 2022
Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical studyWilmer Esteban Vallejo Narváez, Cesar Gabriel Vera de la Garza, Luis Daniel Solís Rodríguez, et al.Journal of Molecular Modeling|July 12, 2022
Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from 1H NMR spectroscopy and transition state studiesFelix Odame, Zenixole R Tshentu, Kevin LobbJournal of Molecular Modeling|May 23, 2019
Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigationOzge Ozkilinc, Hakan KayiJournal of Molecular Modeling|October 9, 2021
Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G* and 6-311 + + G(d,p) basis setsZahrabatoul Mosapour Kotena, Mozhan Razi, Sara AhmadiJournal of Molecular Modeling|October 11, 2021
Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)Qurat Ul Ain Asif, Akhtar Hussain, Muhammad Kashif, et al.Journal of Molecular Modeling|October 11, 2021
On the formation of CN bonds in Titan's atmosphere-a unified reaction valley approach studyMarek Freindorf, Nassim Beiranvand, Alexis A A Delgado, et al.Journal of Molecular Modeling|April 12, 2022
A density functional theory study on the adsorption reaction mechanism of double CO2 on the surface of graphene defectsShujie Zhang, Zeng Liang, Kejiang Li, et al.Journal of Molecular Modeling|May 2, 2022
Symmetrical end-capped molecular engineering of star-shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cellsAneeza Shahzadi, Javed Iqbal, Sahar Javaid Akram, et al.Journal of Molecular Modeling|May 2, 2022
Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates-a DFT approach of DPPH testJosé Roberval Candido Júnior, Luiz Antonio Soares Romeiro, Emmanuel Silva Marinho, et al.Journal of Molecular Modeling|July 26, 2022
Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principlesJianlin He, Guili Liu, Xinyue Li, et al.Pageof 708