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Angewandte Chemie (International Ed. in English)|January 10, 2020
Walter Thiel (1949-2019)Alois Fürstner, Benjamin List, Tobias Ritter, et al.Journal of the American Chemical Society|September 16, 2018
Enhanced Electrophilicity of Heterobimetallic Bi-Rh Paddlewheel Carbene Complexes: A Combined Experimental, Spectroscopic, and Computational StudyLee R Collins, Maurice van Gastel, Frank Neese, et al.The Journal of Chemical Physics|April 17, 2016
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitalsFabijan Pavošević, Peter Pinski, Christoph Riplinger, et al.Journal of Chemical Theory and Computation|December 2, 2015
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal AtomsDimitrios A Pantazis, Xian-Yang Chen, Clark R Landis, et al.Journal of Chemical Theory and Computation|June 28, 2018
Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical SystemsAdam Kubas, Max Verkamp, Josh Vura-Weis, et al.Journal of Chemical Theory and Computation|June 13, 2018
Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition MetalsAgisilaos Chantzis, Joanna K Kowalska, Dimitrios Maganas, et al.The Journal of Chemical Physics|May 3, 2019
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached statesAchintya Kumar Dutta, Masaaki Saitow, Baptiste Demoulin, et al.Journal of the American Chemical Society|October 13, 2006
Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparisonJohn F Berry, Eckhard Bill, Eberhard Bothe, et al.The Journal of Physical Chemistry. A|September 11, 2010
Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approachesCarole Duboc, Dmitry Ganyushin, Kantharuban Sivalingam, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 11, 2008
Definition of magneto-structural correlations for the MnII ionCarole Duboc, Marie-Noëlle Collomb, Jacques Pécaut, et al.Pageof 54