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Journal of Computational Chemistry|November 22, 2014
Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimersJing Huang, Likai Du, Deping Hu, et al.Journal of Computational Chemistry|November 22, 2014
An automated method to find transition states using chemical dynamics simulationsEmilio Martínez-NúñezJournal of Computational Chemistry|November 4, 2014
1,2-migration in N-phosphano functionalized N-heterocyclic carbenesAndrey A Kirilchuk, Aleksandr A Yurchenko, Aleksandr N Kostyuk, et al.Journal of Computational Chemistry|November 4, 2014
Clarifying and illustrating the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria allophycocyanin within the framework of Förster theoryYanliang Ren, Osama Melhem, Yongjian Li, et al.Journal of Computational Chemistry|November 11, 2014
Communication through molecular bridges: different bridge orbital trends result in common property trendsJonny Proppe, Carmen HerrmannJournal of Computational Chemistry|November 18, 2014
Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentialsR T Kroemer, P Hecht, K R LiedlJournal of Computational Chemistry|September 9, 2020
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitionsRobert A Evarestov, Alexei KuzminJournal of Computational Chemistry|November 10, 2020
Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1,2,4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QCKarolina Kwapien, Laurent Gavara, Jean-Denis Docquier, et al.Journal of Computational Chemistry|September 2, 2020
DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometriesAsim Najibi, Lars GoerigkJournal of Computational Chemistry|November 24, 2020
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist bindingMichael Edmund Beck, Christoph Riplinger, Frank Neese, et al.Pageof 593