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Journal of Molecular Graphics & Modelling|July 19, 2020
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical responseAqsa Saeed, Shabbir Muhammad, Shafiq-Ur Rehman, et al.Journal of Molecular Graphics & Modelling|December 27, 2021
The effect of external salts on the aggregation of the multiheaded surfactants: All-atom molecular dynamics studiesSandeep Dash, Unmesh D Chowdhury, B L BhargavaJournal of Molecular Graphics & Modelling|November 3, 2022
Intermolecular hydrogen bonding of alcohols with dinitrobenzene radical anion and dianion: A combined electrochemical and DFT studyMuhammad Tariq, Safeer Jan, Sehrish Sarfaraz, et al.Journal of Molecular Graphics & Modelling|May 22, 2025
Evaluating the binding potency of the carbapenem (T208) ligand and modelled non-halogen (NH2 and SH) and halogen (Br, Cl, F) derivatives in Mycobacterium tuberculosis L. D-transpeptidaseDuraisamy Thirumeignanam, Palanisamy Deepa, Balasubramanian SundarakannanJournal of Molecular Graphics & Modelling|September 13, 2017
Molecular modelling and quantum biochemistry computations of a naturally occurring bioremediation enzyme: Alkane hydroxylase from Pseudomonas putida P1B G de Sousa, J I N Oliveira, E L Albuquerque, et al.Journal of Molecular Graphics & Modelling|May 29, 2007
QSPR modeling of flash points: an updateAlan R Katritzky, Iva B Stoyanova-Slavova, Dimitar A Dobchev, et al.Journal of Molecular Graphics & Modelling|January 17, 2007
Differences in electrostatic potential around DNA fragments containing adenine and 8-oxo-adenine. An analysis based on regular cylindrical projectionMaciej Harańczyk, John H Miller, Maciej GutowskiJournal of Molecular Graphics & Modelling|January 12, 2010
Differential reactivity of thiophene-2-carboxylic and thiophene-3-carboxylic acids: Results from DFT and Hartree-Fock theorySalvatore Profeta, V S Senthil Kumar, Richard Austin, et al.Journal of Molecular Graphics & Modelling|November 2, 2023
Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociationKavita Thakkar, Kavita JoshiJournal of Molecular Graphics & Modelling|June 13, 2026
Predicting viscosity of ionic liquids using structure-based modelsPatrick Cuddihy, Ali Shahmohammadi, Fardin KhabazPageof 400