Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory

Rosendo Valero; Francesc Illas; Donald G. Truhlar

doi:10.1021/ct200393s

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct200393s ◽

2011 ◽

Vol 7 (11) ◽

pp. 3523-3531 ◽

Cited By ~ 40

Author(s):

Rosendo Valero ◽

Francesc Illas ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Magnetic Coupling ◽

Time Dependent ◽

Binuclear Complexes ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

Chemical Physics ◽

10.1016/j.chemphys.2009.05.006 ◽

2009 ◽

Vol 361 (1-2) ◽

pp. 49-60 ◽

Cited By ~ 5

Author(s):

M. Stener ◽

G. Fronzoni ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Giant Resonances ◽

Functional Theory ◽

Dependent Density

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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

The Journal of Physical Chemistry A ◽

10.1021/jp5072428 ◽

2014 ◽

Vol 118 (51) ◽

pp. 11987-11998 ◽

Cited By ~ 50

Author(s):

Yu Harabuchi ◽

Kristopher Keipert ◽

Federico Zahariev ◽

Tetsuya Taketsugu ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dynamics Simulations ◽

Dependent Density

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Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

The Journal of Chemical Physics ◽

10.1063/1.3479401 ◽

2010 ◽

Vol 133 (11) ◽

pp. 114104 ◽

Cited By ~ 62

Author(s):

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Hans Ågren

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Electron Excitation ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory

Molecular Physics ◽

10.1080/00268976.2020.1764120 ◽

2020 ◽

Vol 118 (19-20) ◽

pp. e1764120 ◽

Cited By ~ 2

Author(s):

Edison Salazar ◽

Shirin Faraji

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00763 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5804-5809 ◽

Cited By ~ 26

Author(s):

Yu Zhang ◽

Shaul Mukamel ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Dependent Density

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First Hyperpolarizability of a Sesquifulvalene Transition Metal Complex by Time-Dependent Density-Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0540297 ◽

2006 ◽

Vol 110 (3) ◽

pp. 1014-1021 ◽

Cited By ~ 21

Author(s):

Wolfgang Hieringer ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complex ◽

Density Functional ◽

Transition Metal Complex ◽

Time Dependent ◽

First Hyperpolarizability ◽

Functional Theory ◽

Dependent Density

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Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

The Journal of Physical Chemistry A ◽

10.1021/jp991060y ◽

1999 ◽

Vol 103 (34) ◽

pp. 6835-6844 ◽

Cited By ~ 139

Author(s):

S. J. A. van Gisbergen ◽

J. A. Groeneveld ◽

A. Rosa ◽

J. G. Snijders ◽

E. J. Baerends

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Transition Metal Compounds ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Metal Compounds ◽

Dependent Density

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Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0819-2 ◽

2010 ◽

Vol 129 (3-5) ◽

pp. 331-342 ◽

Cited By ~ 29

Author(s):

Michael Seth ◽

Grzegorz Mazur ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Amsterdam Density Functional ◽

Dependent Density

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Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4891984 ◽

2014 ◽

Vol 141 (6) ◽

pp. 064104 ◽

Cited By ~ 55

Author(s):

Xing Zhang ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

The Journal of Chemical Physics ◽

10.1063/1.3300129 ◽

2010 ◽

Vol 132 (4) ◽

pp. 044314 ◽

Cited By ~ 33

Author(s):

J. I. Martínez ◽

J. M. García-Lastra ◽

M. J. López ◽

J. A. Alonso

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Time Dependent ◽

Many Body ◽

Functional Theory ◽

Ultraviolet Spectra ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Dependent Density

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