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Inorganic Chemistry|May 10, 2005
Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate pi-radical monoanionsSebastien Blanchard, Frank Neese, Eberhard Bothe, et al.Inorganic Chemistry|June 25, 2015
Free reaction enthalpy profile of the Schrock cycle derived from density functional theory calculations on the full [Mo(HIPT)N3N] catalystWulf Thimm, Christian Gradert, Henning Broda, et al.Journal of the American Chemical Society|September 26, 2002
Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductaseOliver Einsle, Albrecht Messerschmidt, Robert Huber, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|February 10, 2007
Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculationsKallol Ray, Serena Debeer George, Edward I Solomon, et al.Inorganic Chemistry|August 19, 2011
Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methodsDimitrios Maganas, Silvia Sottini, Panayotis Kyritsis, et al.Physical Chemistry Chemical Physics : PCCP|February 15, 2019
Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster methodJakub Lang, Jiří Brabec, Masaaki Saitow, et al.Journal of Chemical Theory and Computation|September 23, 2020
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2Anneke Dittmer, Georgi L Stoychev, Dimitrios Maganas, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 24, 2014
New insights into the nature of observable reaction intermediates in cytochrome P450 NO reductase by using a combination of spectroscopy and quantum mechanics/molecular mechanics calculationsChristoph Riplinger, Eckhard Bill, Andreas Daiber, et al.Organic Letters|August 4, 2025
Deaminative Cyanation of Anilines by Oxylanion Radical TransferDeepak Behera, Tim Schulte, Ahmet Altun, et al.The Journal of Chemical Physics|April 22, 2010
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parametersDmitry Ganyushin, Natalie Gilka, Peter R Taylor, et al.Pageof 54