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Frank Neese

Showing results (191-200 of 560) with videos related to

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Current Opinion in Chemical Biology|March 14, 2007
Theoretical bioinorganic chemistry: the electronic structure makes a differenceBarbara Kirchner, Frank Wennmohs, Shengfa Ye, et al.
Inorganic Chemistry|November 12, 2021
Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics InvestigationNico Spiller, Ragnar Bjornsson, Serena DeBeer, et al.
Accounts of Chemical Research|April 11, 2024
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular AssembliesGiovanni Bistoni, Ahmet Altun, Zikuan Wang, et al.
Inorganic Chemistry|November 5, 2011
Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene)Panida Surawatanawong, Stephen Sproules, Frank Neese, et al.
Journal of Chemical Theory and Computation|December 23, 2016
Automatic Generation of Auxiliary Basis SetsGeorgi L Stoychev, Alexander A Auer, Frank Neese
Journal of the American Chemical Society|February 26, 2004
Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compoundSebastian Sinnecker, Frank Neese, Louis Noodleman, et al.
The Journal of Chemical Physics|December 23, 2021
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matricesChristian Kollmar, Kantharuban Sivalingam, Yang Guo, et al.
Inorganic Chemistry|September 27, 2018
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional TheoryGrégoire David, Frank Wennmohs, Frank Neese, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|September 12, 2007
Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical studyKrzysztof Chłopek, Nicoleta Muresan, Frank Neese, et al.
Inorganic Chemistry|October 9, 2023
Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium AnaloguesKamil Kotrle, Mihail Atanasov, Frank Neese, et al.
Pageof 56

Showing results (191-200 of 560) with videos related to

Sort By:
Pageof 56
Current Opinion in Chemical Biology|March 14, 2007
Theoretical bioinorganic chemistry: the electronic structure makes a differenceBarbara Kirchner, Frank Wennmohs, Shengfa Ye, et al.
Inorganic Chemistry|November 12, 2021
Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics InvestigationNico Spiller, Ragnar Bjornsson, Serena DeBeer, et al.
Accounts of Chemical Research|April 11, 2024
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular AssembliesGiovanni Bistoni, Ahmet Altun, Zikuan Wang, et al.
Inorganic Chemistry|November 5, 2011
Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene)Panida Surawatanawong, Stephen Sproules, Frank Neese, et al.
Journal of Chemical Theory and Computation|December 23, 2016
Automatic Generation of Auxiliary Basis SetsGeorgi L Stoychev, Alexander A Auer, Frank Neese
Journal of the American Chemical Society|February 26, 2004
Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compoundSebastian Sinnecker, Frank Neese, Louis Noodleman, et al.
The Journal of Chemical Physics|December 23, 2021
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matricesChristian Kollmar, Kantharuban Sivalingam, Yang Guo, et al.
Inorganic Chemistry|September 27, 2018
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional TheoryGrégoire David, Frank Wennmohs, Frank Neese, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|September 12, 2007
Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical studyKrzysztof Chłopek, Nicoleta Muresan, Frank Neese, et al.
Inorganic Chemistry|October 9, 2023
Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium AnaloguesKamil Kotrle, Mihail Atanasov, Frank Neese, et al.
Pageof 56