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Journal of Computational Chemistry|February 26, 2019
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave functionChristian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, et al.Journal of the American Chemical Society|August 28, 2020
Isolation of a Homoleptic Non-oxo Mo(V) Alkoxide Complex: Synthesis, Structure, and Electronic Properties of Penta-tert-ButoxymolybdenumJulius Hillenbrand, Maurice van Gastel, Eckhard Bill, et al.Inorganic Chemistry|May 24, 2018
Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) ComplexesCasey Van Stappen, Dimitrios Maganas, Serena DeBeer, et al.Physical Chemistry Chemical Physics : PCCP|April 25, 2014
The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem IIMarius Retegan, Nicholas Cox, Wolfgang Lubitz, et al.Angewandte Chemie (International Ed. in English)|August 22, 2012
Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 stateDimitrios A Pantazis, William Ames, Nicholas Cox, et al.The Journal of Chemical Physics|March 17, 2019
Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- moleculesDimitrios Maganas, Joanna K Kowalska, Marcel Nooijen, et al.Inorganic Chemistry|July 13, 2011
Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexesMihail Atanasov, Dmitry Ganyushin, Dimitrios A Pantazis, 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.Inorganic Chemistry|December 19, 2024
Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal IonsShashank V Rao, Dimitrios Maganas, Kantharuban Sivalingam, et al.Journal of Chemical Theory and Computation|March 21, 2020
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover EnergeticsBenedikt M Flöser, Yang Guo, Christoph Riplinger, et al.Pageof 54