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Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 10, 2007
Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations
Kallol Ray, Serena Debeer George, Edward I Solomon, et al.
Angewandte Chemie (International Ed. in English)
|
April 27, 2010
X-ray structures of copper(II) and nickel(II) radical salen complexes: the preference of galactose oxidase for copper(II)
Maylis Orio, Olivier Jarjayes, Hussein Kanso, et al.
Inorganic Chemistry
|
August 19, 2011
Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods
Dimitrios Maganas, Silvia Sottini, Panayotis Kyritsis, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 15, 2019
Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method
Jakub Lang, Jiří Brabec, Masaaki Saitow, et al.
Journal of Chemical Theory and Computation
|
September 23, 2020
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2
Anneke Dittmer, Georgi L Stoychev, Dimitrios Maganas, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 24, 2014
New insights into the nature of observable reaction intermediates in cytochrome P450 NO reductase by using a combination of spectroscopy and quantum mechanics/molecular mechanics calculations
Christoph Riplinger, Eckhard Bill, Andreas Daiber, et al.
Organic Letters
|
August 4, 2025
Deaminative Cyanation of Anilines by Oxylanion Radical Transfer
Deepak Behera, Tim Schulte, Ahmet Altun, et al.
The Journal of Chemical Physics
|
April 22, 2010
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
Dmitry Ganyushin, Natalie Gilka, Peter R Taylor, et al.
Angewandte Chemie (International Ed. in English)
|
April 4, 2017
Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster
Marie Bergner, Lisa Roy, Sebastian Dechert, et al.
The Journal of Physical Chemistry Letters
|
December 22, 2016
Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
Libor Veis, Andrej Antalík, Jiří Brabec, et al.
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of 56
Search research articles
Search
Showing results (321-330 of 560) with videos related to
Sort By:
Page
of 56
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 10, 2007
Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations
Kallol Ray, Serena Debeer George, Edward I Solomon, et al.
Angewandte Chemie (International Ed. in English)
|
April 27, 2010
X-ray structures of copper(II) and nickel(II) radical salen complexes: the preference of galactose oxidase for copper(II)
Maylis Orio, Olivier Jarjayes, Hussein Kanso, et al.
Inorganic Chemistry
|
August 19, 2011
Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods
Dimitrios Maganas, Silvia Sottini, Panayotis Kyritsis, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 15, 2019
Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method
Jakub Lang, Jiří Brabec, Masaaki Saitow, et al.
Journal of Chemical Theory and Computation
|
September 23, 2020
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2
Anneke Dittmer, Georgi L Stoychev, Dimitrios Maganas, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 24, 2014
New insights into the nature of observable reaction intermediates in cytochrome P450 NO reductase by using a combination of spectroscopy and quantum mechanics/molecular mechanics calculations
Christoph Riplinger, Eckhard Bill, Andreas Daiber, et al.
Organic Letters
|
August 4, 2025
Deaminative Cyanation of Anilines by Oxylanion Radical Transfer
Deepak Behera, Tim Schulte, Ahmet Altun, et al.
The Journal of Chemical Physics
|
April 22, 2010
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
Dmitry Ganyushin, Natalie Gilka, Peter R Taylor, et al.
Angewandte Chemie (International Ed. in English)
|
April 4, 2017
Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster
Marie Bergner, Lisa Roy, Sebastian Dechert, et al.
The Journal of Physical Chemistry Letters
|
December 22, 2016
Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
Libor Veis, Andrej Antalík, Jiří Brabec, et al.
Page
of 56