Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases

Hristina Zhekova; Michel Seth; Tom Ziegler

doi:10.1021/ct200141v

Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases

Journal of Chemical Theory and Computation ◽

10.1021/ct200141v ◽

2011 ◽

Vol 7 (6) ◽

pp. 1858-1866 ◽

Cited By ~ 36

Author(s):

Hristina Zhekova ◽

Michel Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Copper Complexes ◽

Magnetic Coupling ◽

Multicopper Oxidases ◽

Functional Theory ◽

Spin Flip ◽

Theory Application

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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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Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene

The Journal of Physical Chemistry A ◽

10.1021/jp908032x ◽

2009 ◽

Vol 113 (46) ◽

pp. 12749-12753 ◽

Cited By ~ 112

Author(s):

Noriyuki Minezawa ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conical Intersections ◽

Functional Theory ◽

Spin Flip ◽

Theory Application

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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

Dependent Density

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Lattice-gas analog of density-functional theory: Application to ordering transitions

Physical Review E ◽

10.1103/physreve.48.2521 ◽

1993 ◽

Vol 48 (4) ◽

pp. 2521-2527 ◽

Cited By ~ 25

Author(s):

M. Nieswand ◽

A. Majhofer ◽

W. Dieterich

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Lattice Gas ◽

Functional Theory ◽

Ordering Transitions ◽

Theory Application

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Nonlocal functionals for exchange and correlation in density functional theory: Application to atoms and to small atomic clusters

International Journal of Quantum Chemistry ◽

10.1002/qua.560560508 ◽

1995 ◽

Vol 56 (5) ◽

pp. 499-508 ◽

Cited By ~ 2

Author(s):

J. A. Alonso ◽

L. C. Balbás ◽

A. Rubio

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Atomic Clusters ◽

Functional Theory ◽

Theory Application ◽

Exchange And Correlation

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Optimizing minimum free-energy crossing points in solution: Linear-response free energy/spin-flip density functional theory approach

The Journal of Chemical Physics ◽

10.1063/1.4899049 ◽

2014 ◽

Vol 141 (16) ◽

pp. 164118 ◽

Cited By ~ 9

Author(s):

Noriyuki Minezawa

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Linear Response ◽

Density Functional ◽

Minimum Free Energy ◽

Theory Approach ◽

Functional Theory ◽

Spin Flip

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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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Physics of transformation from Schrödinger theory to Kohn-Sham density-functional theory: Application to an exactly solvable model

Physical Review A ◽

10.1103/physreva.57.2527 ◽

1998 ◽

Vol 57 (4) ◽

pp. 2527-2538 ◽

Cited By ~ 86

Author(s):

Zhixin Qian ◽

Viraht Sahni

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Solvable Model ◽

Exactly Solvable Model ◽

Functional Theory ◽

Exactly Solvable ◽

Theory Application

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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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