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Journal of Molecular Modeling|May 14, 2017
DFT study of CO2 and H2O co-adsorption on carbon models of coal surfaceZhengyang Gao, Yi DingJournal of Molecular Modeling|June 17, 2017
An in-silico insight into the substrate binding characteristics of the active site of amorpha-4, 11-diene synthase, a key enzyme in artemisinin biosynthesisHabib Eslami, Seyed Kaveh Mohtashami, Maryam Taghavi Basmanj, et al.Journal of Molecular Modeling|July 9, 2017
Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2-DMF complexIrina V Fedorova, Lyubov P SafonovaJournal of Molecular Modeling|July 5, 2017
A novel method for constructing continuous intrinsic surfaces of nanoparticlesDaniel T Allen, Christian D LorenzJournal of Molecular Modeling|July 2, 2017
Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff baseIbrahim Ahmed Z Al-AnsariJournal of Molecular Modeling|July 3, 2017
Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energyLászló von SzentpályJournal of Molecular Modeling|August 25, 2016
On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituentsBaswanth Oruganti, Bo DurbeejJournal of Molecular Modeling|March 19, 2010
Theoretical studies on reaction mechanism of H₂ with COSRiguang Zhang, Lixia Ling, Baojun WangJournal of Molecular Modeling|August 28, 2016
Two-dimensional boron nitride structures functionalization: first principles studiesR Ponce-Pérez, Gregorio H Cocoletzi, Noboru TakeuchiJournal of Molecular Modeling|May 4, 2018
A study of the aromaticity of heteroannelated cyclooctatetraene derivativesAblimit Abdukadir, Aygul Mattursun, Ablikim Kerim, et al.Pageof 699