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Journal of Molecular Modeling|March 15, 2017
Molecular dynamics simulation of effect of glycerol monostearate on amorphous polyethylene in the presence of waterShinya IwataJournal of Molecular Modeling|March 15, 2017
Quantum isotope effects on the H+Li2 reactionThiago Ferreira da Cunha, Henrique Vieira Rivera Vila, Wiliam Ferreira da Cunha, et al.Journal of Molecular Modeling|February 18, 2017
The role of weak interactions in lignin polymerizationÁngel Sánchez-González, Francisco J Martín-Martínez, J A DobadoJournal of Molecular Modeling|February 18, 2017
Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory studyLeonid Gorb, Manoj K ShuklaJournal of Molecular Modeling|August 28, 2019
Photoluminescence spectrum using DFT for double-walled carbon nanotubes with metallic constituentsA P Rodríguez Victoria, A D Hernández de la Luz, Javier Martínez Juárez, et al.Journal of Molecular Modeling|August 18, 2019
Role of electronic kinetic energy and resultant gradient information in chemical reactivityRoman F NalewajskiJournal of Molecular Modeling|April 2, 2019
The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structuresDmitry Khakimov, Victor Zelenov, Nikita Baraboshkin, et al.Journal of Molecular Modeling|August 19, 2019
Defect-driven rotating system based on a double-walled carbon nanotube and grapheneXiaotian Lin, Qiang HanJournal of Molecular Modeling|August 19, 2019
Theoretical study on reaction mechanism of synthesis of iridium complexes having cyclometalated acyclic diaminocarbene ancillary ligandsXinghui Zhang, Xi Wu, Yun LeiJournal of Molecular Modeling|August 26, 2019
Electrostatic/entropic macromolecule manipulation in nanochannel. Swapping of macromolecule locationsWaldemar NowickiPageof 695