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Journal of Computational Chemistry|July 8, 2011
Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long rangeXiao Wei Sheng, Lukasz Mentel, Oleg V Gritsenko, et al.Journal of Computational Chemistry|April 7, 2011
Impact of 2'-hydroxyl sampling on the conformational properties of RNA: update of the CHARMM all-atom additive force field for RNAElizabeth J Denning, U Deva Priyakumar, Lennart Nilsson, et al.Journal of Computational Chemistry|April 7, 2011
How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) levelEvgeniy Yu Pankratyev, Artur R Tulyabaev, Leonard M KhalilovJournal of Computational Chemistry|May 24, 2012
Theoretical investigations on structure, density, detonation properties, and sensitivity of the derivatives of PYXHui Liu, Fang Wang, Gui-Xiang Wang, et al.Journal of Computational Chemistry|August 7, 2012
Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theoryPatricio González-Navarrete, Luis R Domingo, Juan Andrés, et al.Journal of Computational Chemistry|November 2, 2012
An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculationsJános Pipek, Szilvia NagyJournal of Computational Chemistry|May 25, 2013
Improved partition-expansion of two-center distributions involving Slater functionsRafael López, Guillermo Ramírez, Ignacio Ema, et al.Journal of Computational Chemistry|January 22, 2013
Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinitiesJeremy P Coe, Daniel J Taylor, Martin J PatersonJournal of Computational Chemistry|January 22, 2013
NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas-Kroll-Hess HamiltonianTerutaka Yoshizawa, Shigeyoshi SakakiJournal of Computational Chemistry|June 15, 2026
Transferable Semiempirical Models for Judd-Ofelt Parameters and Multiphonon Relaxation in Eu3+ Complexes: Toward an Experiment-Free Luminescence DesignClaudio M B Neto, Gabriel S Santos, Leonardo A de Souza, et al.Pageof 593