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The Journal of Chemical Physics|January 10, 2020
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theoryLucas Lang, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|June 8, 2020
An alternative choice of the zeroth-order Hamiltonian in CASPT2 theoryChristian Kollmar, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|April 2, 2018
Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theoriesYang Guo, Ute Becker, Frank NeeseJournal of Chemical Theory and Computation|September 21, 2019
HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †Ahmet Altun, Frank Neese, Giovanni BistoniThe Journal of Physical Chemistry. A|October 24, 2009
Calculation of electronic g-tensors using coupled cluster theoryJürgen Gauss, Mihály Kállay, Frank NeeseJournal of Chemical Theory and Computation|November 18, 2015
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster MethodOndřej Demel, Jiří Pittner, Frank NeeseThe 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 NeesePageof 54