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Journal of Computational Chemistry|January 10, 2019
Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, BrDetlev Conrad Mielczarek, Chourouk Nait Saidi, Patrice Paricaud, et al.Journal of Computational Chemistry|December 5, 2018
Density functional theory study with and without COSMO of H2 SO4 reactions in an aqueous environment for metal extractionMaria Johanna Ungerer, Cornelia Gertina Catharina Elizabeth van Sittert, Derik Johannes van der Westhuizen, et al.Journal of Computational Chemistry|December 5, 2018
Potential energy surfaces and nonadiabatic transitions in the asymptotic regions of ICN photodissociation to study the interference effects in the F1 and F2 spin-rotation levels of the CN productsTatsuhiko Kashimura, Tomoya Ikezaki, Yusuke Ohta, et al.Journal of Computational Chemistry|December 6, 2018
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constantsAnna Kristina Schnack-Petersen, Pi A B Haase, Rasmus Faber, et al.Journal of Computational Chemistry|December 7, 2018
Extending spin-symmetry projected coupled-cluster to large model spaces using an iterative null-space projection techniqueTakashi Tsuchimochi, Seiichiro L Ten-NoJournal of Computational Chemistry|December 29, 2018
Performance of the VBSCF method for pericyclic and π bond shift reactionsHuaiyu Zhang, Chen Zhou, Yirong Mo, et al.Journal of Computational Chemistry|December 25, 2018
Isothiirane: A Molecular Structure Dilemma ResolvedSteven M Maley, Robert C MawhinneyJournal of Computational Chemistry|December 28, 2018
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correctionKai Trepte, Sebastian Schwalbe, Torsten Hahn, et al.Journal of Computational Chemistry|December 15, 2018
TGMin: An efficient global minimum searching program for free and surface-supported clustersXin Chen, Ya-Fan Zhao, Yang-Yang Zhang, et al.Journal of Computational Chemistry|December 15, 2018
Effect of an underdamped vibration with both diagonal and off-diagonal exciton-phonon interactions on excitation energy transferYu-Chen Wang, Yi ZhaoPageof 593