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Journal of the American Chemical Society
|
March 11, 2008
2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radical
Wolfram Sander, Dirk Grote, Simone Kossmann, et al.
Journal of Chemical Theory and Computation
|
May 26, 2021
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy
Soumen Ghosh, Frank Neese, Róbert Izsák, et al.
Journal of the American Chemical Society
|
March 12, 2004
Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions
Sebastian Sinnecker, Eduard Reijerse, Frank Neese, et al.
Inorganic Chemistry
|
December 13, 2007
A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds
Samir Zein, Carole Duboc, Wolfgang Lubitz, et al.
Inorganic Chemistry
|
August 6, 2002
Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two o-semiquinonato type ligands
Vinzenz Bachler, Gottfried Olbrich, Frank Neese, et al.
The Journal of Physical Chemistry. A
|
June 12, 2008
Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)
Ahmet Altun, Devesh Kumar, Frank Neese, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2008
Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends
John F Berry, Serena DeBeer George, Frank Neese
Journal of Chemical Theory and Computation
|
August 16, 2018
Accurate Spin-State Energetics for Aryl Carbenes
Reza Ghafarian Shirazi, Frank Neese, Dimitrios A Pantazis
The Journal of Physical Chemistry. A
|
May 6, 2009
Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations
Steven Vancoillie, Lubomír Rulísek, Frank Neese, et al.
Dalton Transactions (Cambridge, England : 2003)
|
April 12, 2007
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands
Kallol Ray, Taras Petrenko, Karl Wieghardt, et al.
Page
of 56
Search research articles
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Showing results (181-190 of 560) with videos related to
Sort By:
Page
of 56
Journal of the American Chemical Society
|
March 11, 2008
2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radical
Wolfram Sander, Dirk Grote, Simone Kossmann, et al.
Journal of Chemical Theory and Computation
|
May 26, 2021
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy
Soumen Ghosh, Frank Neese, Róbert Izsák, et al.
Journal of the American Chemical Society
|
March 12, 2004
Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions
Sebastian Sinnecker, Eduard Reijerse, Frank Neese, et al.
Inorganic Chemistry
|
December 13, 2007
A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds
Samir Zein, Carole Duboc, Wolfgang Lubitz, et al.
Inorganic Chemistry
|
August 6, 2002
Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two o-semiquinonato type ligands
Vinzenz Bachler, Gottfried Olbrich, Frank Neese, et al.
The Journal of Physical Chemistry. A
|
June 12, 2008
Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)
Ahmet Altun, Devesh Kumar, Frank Neese, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2008
Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends
John F Berry, Serena DeBeer George, Frank Neese
Journal of Chemical Theory and Computation
|
August 16, 2018
Accurate Spin-State Energetics for Aryl Carbenes
Reza Ghafarian Shirazi, Frank Neese, Dimitrios A Pantazis
The Journal of Physical Chemistry. A
|
May 6, 2009
Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations
Steven Vancoillie, Lubomír Rulísek, Frank Neese, et al.
Dalton Transactions (Cambridge, England : 2003)
|
April 12, 2007
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands
Kallol Ray, Taras Petrenko, Karl Wieghardt, et al.
Page
of 56