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Journal of Chemical Theory and Computation
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December 2, 2015
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
Dimitrios A Pantazis, Xian-Yang Chen, Clark R Landis, et al.
Journal of Chemical Theory and Computation
|
June 28, 2018
Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems
Adam Kubas, Max Verkamp, Josh Vura-Weis, et al.
Journal of Chemical Theory and Computation
|
June 13, 2018
Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals
Agisilaos Chantzis, Joanna K Kowalska, Dimitrios Maganas, et al.
The Journal of Chemical Physics
|
May 3, 2019
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
Achintya Kumar Dutta, Masaaki Saitow, Baptiste Demoulin, et al.
Journal of the American Chemical Society
|
October 13, 2006
Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparison
John F Berry, Eckhard Bill, Eberhard Bothe, et al.
The Journal of Physical Chemistry. A
|
September 11, 2010
Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches
Carole Duboc, Dmitry Ganyushin, Kantharuban Sivalingam, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 11, 2008
Definition of magneto-structural correlations for the MnII ion
Carole Duboc, Marie-Noëlle Collomb, Jacques Pécaut, et al.
Inorganic Chemistry
|
December 19, 2006
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
Jakub Chalupský, Frank Neese, Edward I Solomon, et al.
Inorganic Chemistry
|
May 3, 2021
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin
Christine E Schulz, Maurice van Gastel, Dimitrios A Pantazis, et al.
JACS Au
|
December 1, 2021
Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level-How to Control the Catalytic Network?
Hanna H Cramer, Shengfa Ye, Frank Neese, et al.
Page
of 56
Search research articles
Search
Showing results (271-280 of 560) with videos related to
Sort By:
Page
of 56
Journal of Chemical Theory and Computation
|
December 2, 2015
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
Dimitrios A Pantazis, Xian-Yang Chen, Clark R Landis, et al.
Journal of Chemical Theory and Computation
|
June 28, 2018
Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems
Adam Kubas, Max Verkamp, Josh Vura-Weis, et al.
Journal of Chemical Theory and Computation
|
June 13, 2018
Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals
Agisilaos Chantzis, Joanna K Kowalska, Dimitrios Maganas, et al.
The Journal of Chemical Physics
|
May 3, 2019
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
Achintya Kumar Dutta, Masaaki Saitow, Baptiste Demoulin, et al.
Journal of the American Chemical Society
|
October 13, 2006
Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparison
John F Berry, Eckhard Bill, Eberhard Bothe, et al.
The Journal of Physical Chemistry. A
|
September 11, 2010
Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches
Carole Duboc, Dmitry Ganyushin, Kantharuban Sivalingam, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 11, 2008
Definition of magneto-structural correlations for the MnII ion
Carole Duboc, Marie-Noëlle Collomb, Jacques Pécaut, et al.
Inorganic Chemistry
|
December 19, 2006
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
Jakub Chalupský, Frank Neese, Edward I Solomon, et al.
Inorganic Chemistry
|
May 3, 2021
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin
Christine E Schulz, Maurice van Gastel, Dimitrios A Pantazis, et al.
JACS Au
|
December 1, 2021
Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level-How to Control the Catalytic Network?
Hanna H Cramer, Shengfa Ye, Frank Neese, et al.
Page
of 56