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Journal of Molecular Modeling|November 23, 2017
Theoretical investigation on the covalence in AgRnX and XAgRn (X = F - I)Li XinyingJournal of Molecular Modeling|December 23, 2017
Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactionsSamuel Bekoe, Manasseh Kusi Osei, Richard Tia, et al.Journal of Molecular Modeling|November 7, 2017
Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite (101⁻4) surface: CPMD and DFT calculationsMohammad Hadi Ghatee, Mohammad Mehdi KoleiniJournal of Molecular Modeling|April 21, 2017
Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbonsA A Safonov, A A Bagaturyants, V A SazhnikovJournal of Molecular Modeling|July 4, 2019
Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFTJunxia Yang, Yan Zhang, Yongsheng Yang, et al.Journal of Molecular Modeling|April 26, 2019
Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gasesCamila D'Avila Braga Sette, Thiago Ferreira da Cunha, Alessandra Sofia Kiametis, et al.Journal of Molecular Modeling|May 10, 2020
Reaction mechanism of synthetic thorium sulfides: theoretical calculation studyHuifeng Zhao, Peng Li, Meigang Duan, et al.Journal of Molecular Modeling|May 8, 2021
SF6 decomposed gas sensing performance of van der Waals layered cobalt oxyhydroxide: insights from a computational studyFrancis Opoku, Penny P GovenderJournal of Molecular Modeling|September 6, 2021
The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle studyV Kumar, R SantoshJournal of Molecular Modeling|August 26, 2021
Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonianAlan Sena Pinheiro, Ricardo Gargano, Paulo Henrique Gomes Dos Santos, et al.Pageof 696