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Journal of Computational Chemistry|December 3, 2016
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approachMarco Pagliai, Giordano Mancini, Ivan Carnimeo, et al.Journal of Computational Chemistry|December 20, 2016
Complex beryllium amidoboranes: Structures, stability, and evaluation of their potential as hydrogen storage materialsElena I Davydova, Anna S Lisovenko, Alexey Y TimoshkinJournal of Computational Chemistry|December 20, 2016
Toward amino acid typing for proteins in FFLUXTimothy L Fletcher, Paul L A PopelierJournal of Computational Chemistry|February 6, 2014
Integrating open-source software applications to build molecular dynamics systemsBruce M Allen, Paul K Predecki, Maciej KumosaJournal of Computational Chemistry|April 23, 2014
Efficient 3D kinetic Monte Carlo method for modeling of molecular structure and dynamicsMikhail Panshenskov, Ilia A Solov'yov, Andrey V Solov'yovJournal of Computational Chemistry|April 23, 2014
On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolaseTakeshi Baba, Ryuhei Harada, Masayoshi Nakano, et al.Journal of Computational Chemistry|April 25, 2014
Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave functionMasaki Okoshi, Hiromi NakaiJournal of Computational Chemistry|March 12, 2014
Quantitative investigation of bonding characteristics in ternary Zintl anions: charge and energy analysis of [Sn2E(15)(2)(ZnPh)](-) (E(15) = Sb, Bi) and [Sn2Sb5(ZnPh)2](3-)Marc Raupach, Stefanie Dehnen, Ralf TonnerJournal of Computational Chemistry|March 20, 2014
The cyclic cluster model at Hartree-Fock levelMichael F Peintinger, Thomas BredowJournal of Computational Chemistry|March 20, 2014
Quantum-chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis basesToshiaki Kawamura, Minori Abe, Masaichi Saito, et al.Pageof 595