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Proceedings of the National Academy of Sciences of the United States of America|July 5, 2017
Elucidating reaction mechanisms on quantum computersMarkus Reiher, Nathan Wiebe, Krysta M Svore, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 21, 2004
A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexesMarkus Reiher, Barbara Kirchner, Jürg Hutter, et al.The Journal of Chemical Physics|July 13, 2005
Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')]Georg Ganzenmüller, Nabil Berkaïne, Antony Fouqueau, et al.Chemical Communications (Cambridge, England)|January 4, 2013
Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migrationJens Langer, Villö K Pálfi, Helmar Görls, et al.The Journal of Chemical Physics|May 6, 2010
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bondsSamuel Fux, Christoph R Jacob, Johannes Neugebauer, et al.The Journal of Chemical Physics|June 11, 2005
Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformationsFrank Neese, Alexander Wolf, Timo Fleig, et al.Journal of Chemical Theory and Computation|November 25, 2015
Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of PolypeptidesNoah S Bieler, Moritz P Haag, Christoph R Jacob, et al.The Journal of Chemical Physics|February 2, 2015
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environmentThomas Dresselhaus, Johannes Neugebauer, Stefan Knecht, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 24, 2022
The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske DioxygenasesKatja-Sophia Csizi, Lina Eckert, Christoph Brunken, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 20, 2007
Heavy Grignard reagents: challenges and possibilities of aryl alkaline earth metal compoundsMatthias Westerhausen, Martin Gärtner, Reinald Fischer, et al.Pageof 26