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Frank Neese

Showing results (221-230 of 560) with videos related to

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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.
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 Neese
Pageof 56

Showing results (221-230 of 560) with videos related to

Sort By:
Pageof 56
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.
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 Neese
Pageof 56