Showing results (221-230 of 540) with videos related to
Sort By:
Pageof 54
Dalton Transactions (Cambridge, England : 2003)|April 27, 2010
Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetismDimitrios A Pantazis, Vera Krewald, Maylis Orio, et al.Journal of the American Chemical Society|February 20, 2004
Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio studyMaurice van Gastel, Wolfgang Lubitz, Günter Lassmann, et al.Accounts of Chemical Research|March 20, 2013
Biological water oxidationNicholas Cox, Dimitrios A Pantazis, Frank Neese, et al.Physical Chemistry Chemical Physics : PCCP|June 1, 2022
Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies?Giovanna Bruno, Bernardo de Souza, Frank Neese, et al.The Journal of Physical Chemistry. A|June 17, 2024
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-CouplingsTiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank NeeseJournal of Chemical Theory and Computation|February 6, 2019
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to DynamicsBernardo de Souza, Giliandro Farias, Frank Neese, et al.The Journal of Chemical Physics|April 11, 2025
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction referenceYang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, et al.The Journal of Chemical Physics|June 10, 2019
Efficient simulation of overtones and combination bands in resonant Raman spectraBernardo de Souza, Giliandro Farias, Frank Neese, et al.The Journal of Chemical Physics|May 13, 2006
Cooperativity in ionic liquidsSimone Kossmann, Jens Thar, Barbara Kirchner, et al.Journal of the American Chemical Society|January 30, 2003
Noninnocence of the ligand glyoxal-bis(2-mercaptoanil). The electronic structures of [Fe(gma)]2, [Fe(gma)(py)] x py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)(n)] (n = 1, 2). Experimental and theoretical evidence for "excited state" coordinationPrasanta Ghosh, Eckhard Bill, Thomas Weyhermüller, et al.Pageof 54