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Journal of Chemical Theory and Computation
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April 6, 2023
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V Ivanov, Nick S Blunt, et al.
Journal of Chemical Theory and Computation
|
February 22, 2022
Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches
Sinjini Bhattacharjee, Miho Isegawa, Miquel Garcia-Ratés, et al.
Journal of Chemical Theory and Computation
|
June 8, 2017
Multilevel Approaches within the Local Pair Natural Orbital Framework
Manuel Sparta, Marius Retegan, Peter Pinski, et al.
Journal of the American Chemical Society
|
May 3, 2023
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
Maria Drosou, Gerard Comas-Vilà, Frank Neese, et al.
The Journal of Physical Chemistry Letters
|
October 4, 2016
Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO<sub>2</sub>(110)
Adam Kubas, Daniel Berger, Harald Oberhofer, et al.
Current Opinion in Chemical Biology
|
March 21, 2016
Recent developments in biological water oxidation
Montserrat Pérez-Navarro, Frank Neese, Wolfgang Lubitz, et al.
The Journal of Biological Chemistry
|
March 11, 2004
NADH oxidation by the Na+-translocating NADH:quinone oxidoreductase from Vibrio cholerae: functional role of the NqrF subunit
Karin Türk, Andrea Puhar, Frank Neese, et al.
Inorganic Chemistry
|
May 10, 2005
Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate pi-radical monoanions
Sebastien Blanchard, Frank Neese, Eberhard Bothe, et al.
Inorganic Chemistry
|
June 25, 2015
Free reaction enthalpy profile of the Schrock cycle derived from density functional theory calculations on the full [Mo(HIPT)N3N] catalyst
Wulf Thimm, Christian Gradert, Henning Broda, et al.
Journal of the American Chemical Society
|
September 26, 2002
Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase
Oliver Einsle, Albrecht Messerschmidt, Robert Huber, et al.
Page
of 56
Search research articles
Search
Showing results (311-320 of 560) with videos related to
Sort By:
Page
of 56
Journal of Chemical Theory and Computation
|
April 6, 2023
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V Ivanov, Nick S Blunt, et al.
Journal of Chemical Theory and Computation
|
February 22, 2022
Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches
Sinjini Bhattacharjee, Miho Isegawa, Miquel Garcia-Ratés, et al.
Journal of Chemical Theory and Computation
|
June 8, 2017
Multilevel Approaches within the Local Pair Natural Orbital Framework
Manuel Sparta, Marius Retegan, Peter Pinski, et al.
Journal of the American Chemical Society
|
May 3, 2023
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
Maria Drosou, Gerard Comas-Vilà, Frank Neese, et al.
The Journal of Physical Chemistry Letters
|
October 4, 2016
Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO<sub>2</sub>(110)
Adam Kubas, Daniel Berger, Harald Oberhofer, et al.
Current Opinion in Chemical Biology
|
March 21, 2016
Recent developments in biological water oxidation
Montserrat Pérez-Navarro, Frank Neese, Wolfgang Lubitz, et al.
The Journal of Biological Chemistry
|
March 11, 2004
NADH oxidation by the Na+-translocating NADH:quinone oxidoreductase from Vibrio cholerae: functional role of the NqrF subunit
Karin Türk, Andrea Puhar, Frank Neese, et al.
Inorganic Chemistry
|
May 10, 2005
Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate pi-radical monoanions
Sebastien Blanchard, Frank Neese, Eberhard Bothe, et al.
Inorganic Chemistry
|
June 25, 2015
Free reaction enthalpy profile of the Schrock cycle derived from density functional theory calculations on the full [Mo(HIPT)N3N] catalyst
Wulf Thimm, Christian Gradert, Henning Broda, et al.
Journal of the American Chemical Society
|
September 26, 2002
Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase
Oliver Einsle, Albrecht Messerschmidt, Robert Huber, et al.
Page
of 56