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Journal of Molecular Modeling|May 18, 2016
First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclustersZhenjun SongJournal of Molecular Modeling|May 26, 2016
A DFT study on the role of long range correlation interaction and solvent effects in homochiral and heterochiral cyclic trimerization of imidazole based heterocyclic amino acidsN V Suresh KumarJournal of Molecular Modeling|April 30, 2016
TD-DFT investigation of D-π-A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCsAhmed A Hasanein, Yasser R Elmarassi, Eman N KassemJournal of Molecular Modeling|June 4, 2016
Reaction electronic flux and its role in DNA intramolecular proton transfersRocío Durán, Esteban Vöhringer-Martinez, Alejandro Toro-Labbé, et al.Journal of Molecular Modeling|June 9, 2016
Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H(2)SiAlCl(3) with ethyleneMingxia Zhang, Wenzuo Li, Zhenbo Liu, et al.Journal of Molecular Modeling|May 8, 2016
Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio studyPrzemysław Czeleń, Żaneta CzyżnikowskaJournal of Molecular Modeling|November 19, 2017
Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigationAgnes Lincy Arokiyanathan, Senthilkumar LakshmipathiJournal of Molecular Modeling|November 23, 2017
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and HO₂/O⁻₂ radicalsLaure LespadeJournal of Molecular Modeling|November 11, 2017
Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2 ρ (r) and ∇∇2 ρ (r)S Calvo-Losada, J J QuiranteJournal of Molecular Modeling|December 6, 2017
Theoretical predictions of anti-corrosive properties of THAM and its derivativesSzymon Malinowski, Justyna Jaroszyńska-Wolińska, Tony HerbertPageof 695