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Journal of Molecular Graphics & Modelling|May 23, 2017
Predicted phototoxicities of carbon nano-material by quantum mechanical calculationsDon BetowskiJournal of Molecular Graphics & Modelling|August 5, 2017
Linear σ-hole⋯CO⋯σ-hole intermolecular interactions between carbon monoxide and dihalogen molecules XY (X, Y=Cl, Br)Xing Yang, Fan Yang, Rui-Zhi Wu, et al.Journal of Molecular Graphics & Modelling|January 8, 2018
The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT studyMehdi D Esrafili, Leila DinparastJournal of Molecular Graphics & Modelling|July 18, 2018
Quantum chemical calculation of free radical substitution reaction mechanism of camptothecinYujie Dai, Qingyuan Hua, Jun Ling, et al.Journal of Molecular Graphics & Modelling|November 24, 2018
Exploration of M(100)-2×1 (M=Si, Ge) surface termination through hydrogen passivation using ethane and ammonia-borane derivatives: A theoretical approachTanay Debnath, Tamalika Ash, Subhendu Sarkar, et al.Journal of Molecular Graphics & Modelling|October 1, 2019
Theoretical study of H-atom abstraction reactions from CH3CH2OCH2CH3, CHF2CF2OCH2CF3 and CF3CH2OCH3 by NO3 radical & subsequent degradationMing-Yi Li, Feng-Yang Bai, Xiu-Mei PanJournal of Molecular Graphics & Modelling|January 14, 2021
High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysisS Kenouche, A Belkadi, R Djebaili, et al.Journal of Molecular Graphics & Modelling|June 6, 2022
A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au20, Ag20, and bimetallic Ag8Au12 clustersHalis Yenis Seuret-Hernández, Antonio Gamboa-Suaréz, Cercis Morera-BoadoJournal of Molecular Graphics & Modelling|February 22, 2023
Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT predictionFarzaneh Shahsavar, Ehsan Zahedi, Abolfazl Shiroudi, et al.Journal of Molecular Graphics & Modelling|November 1, 2019
Molecular knot with nine crossings: Structure and electronic properties from density functional theory computationChristian A Celaya, Roberto Salcedo, Luis Enrique SansoresPageof 400