Showing results (1031-1040 of 5,929) with videos related to
Sort By:
Pageof 593
Journal of Computational Chemistry|February 16, 2020
Quantitative decomposition of resonance-assisted hydrogen bond energy in β-diketones into resonance and hydrogen bonding (π- and σ-) components using molecular tailoring and function-based approachesAndrei V Afonin, Alexander V VashchenkoJournal of Computational Chemistry|February 18, 2020
Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational studyPadmaja D Wakchaure, Bishwajit GangulyJournal of Computational Chemistry|February 27, 2020
Computational screening of transition metal/p-block hybrid electrocatalysts for CO2 reductionSahithi Ananthaneni, Rees B RankinJournal of Computational Chemistry|February 28, 2020
Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theoryMarta Erminia Alberto, Bruna Clara De Simone, Simona Liuzzi, et al.Journal of Computational Chemistry|February 6, 2020
Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculationsKohei Saito, Yuya Watabe, Takashi Fujihara, et al.Journal of Computational Chemistry|January 22, 2020
Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystemsIgor Barden Grillo, Gabriel A Urquiza-Carvalho, Elton José Ferreira Chaves, et al.Journal of Computational Chemistry|January 23, 2020
Excited-state intramolecular proton transfer driven by conical intersection in hydroxychromonesNeethu Anand, Sai Vamsi Krishna Isukapalli, Sivaranjana Reddy VennapusaJournal of Computational Chemistry|November 29, 2014
Improving the Q2MM method for transition state force field modelingElaine Limé, Per-Ola NorrbyJournal of Computational Chemistry|July 28, 2015
Bis(azulene) "submarine" metal dimer sandwich compounds (C10H8)2M2(M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientationsHongyan Wang, Hui Wang, R Bruce King, et al.Journal of Computational Chemistry|October 30, 2019
MDMS: Software Facilitating Performing Molecular Dynamics SimulationsSzymon ŻaczekPageof 593