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Journal of the American Chemical Society
|
January 9, 2019
Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes
Hao-Ching Chang, Bhaskar Mondal, Huayi Fang, et al.
The Journal of Chemical Physics
|
April 1, 2023
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, et al.
Journal of Chemical Theory and Computation
|
June 13, 2017
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach
Giovanni Bistoni, Christoph Riplinger, Yury Minenkov, et al.
Journal of the American Chemical Society
|
June 11, 2014
Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency
Christopher J Pollock, Mario Ulises Delgado-Jaime, Mihail Atanasov, et al.
Journal of the American Chemical Society
|
April 22, 2021
Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations
Christine E Schulz, Rebeca G Castillo, Dimitrios A Pantazis, et al.
Journal of Chemical Theory and Computation
|
March 13, 2019
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application
Soumi Haldar, Christoph Riplinger, Baptiste Demoulin, et al.
Journal of Chemical Theory and Computation
|
February 19, 2016
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G Liakos, Manuel Sparta, Manoj K Kesharwani, et al.
Inorganic Chemistry
|
December 21, 2021
First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr<sup>3+</sup> Ions in Emeralds
Mihail Atanasov, Emiliana-Laura Andreici Eftimie, Nicolae M Avram, et al.
Chemical Science
|
September 30, 2015
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes
Shengfa Ye, Genqiang Xue, Itana Krivokapic, et al.
Inorganic Chemistry
|
February 28, 2006
Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexes
John F Berry, Eckhard Bill, Ricardo García-Serres, et al.
Page
of 56
Search research articles
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Showing results (361-370 of 560) with videos related to
Sort By:
Page
of 56
Journal of the American Chemical Society
|
January 9, 2019
Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes
Hao-Ching Chang, Bhaskar Mondal, Huayi Fang, et al.
The Journal of Chemical Physics
|
April 1, 2023
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, et al.
Journal of Chemical Theory and Computation
|
June 13, 2017
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach
Giovanni Bistoni, Christoph Riplinger, Yury Minenkov, et al.
Journal of the American Chemical Society
|
June 11, 2014
Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency
Christopher J Pollock, Mario Ulises Delgado-Jaime, Mihail Atanasov, et al.
Journal of the American Chemical Society
|
April 22, 2021
Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations
Christine E Schulz, Rebeca G Castillo, Dimitrios A Pantazis, et al.
Journal of Chemical Theory and Computation
|
March 13, 2019
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application
Soumi Haldar, Christoph Riplinger, Baptiste Demoulin, et al.
Journal of Chemical Theory and Computation
|
February 19, 2016
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G Liakos, Manuel Sparta, Manoj K Kesharwani, et al.
Inorganic Chemistry
|
December 21, 2021
First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr<sup>3+</sup> Ions in Emeralds
Mihail Atanasov, Emiliana-Laura Andreici Eftimie, Nicolae M Avram, et al.
Chemical Science
|
September 30, 2015
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes
Shengfa Ye, Genqiang Xue, Itana Krivokapic, et al.
Inorganic Chemistry
|
February 28, 2006
Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexes
John F Berry, Eckhard Bill, Ricardo García-Serres, et al.
Page
of 56