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Journal of Chemical Theory and Computation|November 26, 2019
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster MethodRomain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.The Journal of Chemical Physics|July 24, 2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitalsPeter Pinski, Christoph Riplinger, Edward F Valeev, et al.Inorganic Chemistry|September 3, 2009
Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theoryMaylis Orio, Dimitrios A Pantazis, Taras Petrenko, et al.Physical Chemistry Chemical Physics : PCCP|November 20, 2012
A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limitMarius Retegan, Marie-Noëlle Collomb, Frank Neese, et al.Journal of Computational Chemistry|November 24, 2020
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist bindingMichael Edmund Beck, Christoph Riplinger, Frank Neese, et al.Inorganic Chemistry|June 25, 2014
The mechanism of homogeneous CO2 reduction by Ni(cyclam): product selectivity, concerted proton-electron transfer and C-O bond cleavageJinshuai Song, Eric L Klein, Frank Neese, et al.Angewandte Chemie (International Ed. in English)|December 3, 2024
A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding EnergyAhmet Altun, Isaac F Leach, Frank Neese, et al.The Journal of Chemical Physics|April 24, 2023
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamicsNicolás Foglia, Bernardo De Souza, Dimitrios Maganas, et al.The Journal of Physical Chemistry. A|August 17, 2011
Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methodsJens Antony, Stefan Grimme, Dimitrios G Liakos, et al.Chemical Science|October 27, 2021
Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplexAhmet Altun, Miquel Garcia-Ratés, Frank Neese, et al.Pageof 54