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The Journal of Chemical Physics|April 7, 2007
Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applicationsFrank Neese, Tobias Schwabe, Stefan GrimmeThe Journal of Chemical Physics|September 14, 2013
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary spaceRóbert Izsák, Frank Neese, Wim KlopperJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|November 26, 2013
Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical studyDmytro Bykov, Matthias Plog, Frank NeeseInorganic Chemistry|March 12, 2016
Electronic Structures of the [Fe(N2)(SiP(iPr)3)](+1/0/-1) Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation StatesShengfa Ye, Eckhard Bill, Frank NeeseInorganic Chemistry|April 8, 2016
Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio TheoryDaniel Aravena, Mihail Atanasov, Frank NeeseThe Journal of Chemical Physics|December 24, 2017
A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applicationsShubhrodeep Pathak, Lucas Lang, Frank NeeseInorganic Chemistry|July 15, 2017
Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral ComplexesJulie Jung, Mihail Atanasov, Frank NeeseJournal of Chemical Theory and Computation|June 13, 2017
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock MethodJaroslaw Kalinowski, Frank Wennmohs, Frank NeeseThe Journal of Chemical Physics|March 26, 2009
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital methodFrank Neese, Frank Wennmohs, Andreas HansenThe Journal of Chemical Physics|March 22, 2013
Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformationBarbara Sandhoefer, Simone Kossmann, Frank NeesePageof 61