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Journal of Molecular Modeling|June 9, 2026
Theoretical study of electric field effects on C-C bond vibrations and optical behavior of acrylonitrileMuhammad Kashif Majeed, Muhammad Idrees, M Umar Majeed, et al.Journal of Molecular Modeling|June 11, 2026
Molecular archaeology: Searching for buried connections between microscopic and macroscopic properties of the halomethanesPaul G Seybold, Jane S MurrayJournal of Molecular Modeling|May 25, 2026
Singlet fission tinkertoys based on N-heterocyclic carbenes: the role of stereoisomerismJoanna Stoycheva, Rumen Lyapchev, Alia Tadjer, et al.Journal of Molecular Modeling|January 15, 2004
Diels-Alder reactivity of benzannulated isobenzofurans as assessed by density functional theoryDavor Margetić, Ronald N Warrener, Peter W DibbleJournal of Molecular Modeling|July 12, 2002
Theoretical studies of biliverdin: energetics of the reduction pathways to bilirubinMansour Zahedi, Maryam Kamalipour, Nasser SafariJournal of Molecular Modeling|November 5, 2002
Molecular dynamics studies on the aggregation of Y-shaped fluoroalkanesRudolf Friedemann, Stefan Naumann, Jürgen BrickmannJournal of Molecular Modeling|June 2, 2026
Unveiling the potential of high-energy heat-resistant pyrazine, pyrimidine and pyridazine substituted tetranitrodibenzo-tetraazapentalene (TACOT) derivativesRenu Rani, Arzoo Gupta, Vikas D Ghule, et al.Journal of Molecular Modeling|June 3, 2026
Predicting an intrinsic conformational twist in Card1: an in silico studyGuodong Hu, Zhenshen Bao, Haiting Dong, et al.Journal of Molecular Modeling|June 11, 2026
Complexation mechanism of 12-crown-4-ether-calix[4]arene with Li+: toward efficient recycling of end-of-life lithium-ion batteriesYuhang Chen, Wenjin Zhang, Liang Xu, et al.Journal of Molecular Modeling|May 8, 2012
In silico and in vivo studies of an Arabidopsis thaliana gene, ACR2, putatively involved in arsenic accumulation in plantsNoor Nahar, Aminur Rahman, Maria Moś, et al.Pageof 696