Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Tamar Stein; Leeor Kronik; Roi Baer

doi:10.1021/ja8087482

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja8087482 ◽

2009 ◽

Vol 131 (8) ◽

pp. 2818-2820 ◽

Cited By ~ 547

Author(s):

Tamar Stein ◽

Leeor Kronik ◽

Roi Baer

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Molecular Complexes ◽

Time Dependent ◽

Reliable Prediction ◽

Functional Theory ◽

Dependent Density

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Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states”

Journal of Computational Chemistry ◽

10.1002/jcc.26478 ◽

2021 ◽

Vol 42 (8) ◽

pp. 528-533

Author(s):

Marcos Casanova‐Páez ◽

Lars Goerigk

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00412 ◽

2021 ◽

Author(s):

Kevin Carter-Fenk ◽

Christopher J. Mundy ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Natural Charge ◽

Dependent Density

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Charge transfer in time-dependent density functional theory

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aa836e ◽

2017 ◽

Vol 29 (42) ◽

pp. 423001 ◽

Cited By ~ 45

Author(s):

Neepa T Maitra

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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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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Twisted intramolecular charge transfer: A time-dependent density functional theory study on the sensing mechanism of a Schiff base sensor for fluoride

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136894 ◽

2020 ◽

Vol 738 ◽

pp. 136894 ◽

Cited By ~ 2

Author(s):

Dong Liu ◽

Lei Shi ◽

Shu-Huan Gao ◽

Yu-Heng Wu ◽

Guang-Yue Li ◽

...

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Charge Transfer ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Twisted Intramolecular Charge Transfer ◽

Dependent Density

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Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.5121908 ◽

2019 ◽

Vol 151 (17) ◽

pp. 174109 ◽

Cited By ~ 5

Author(s):

Johannes Tölle ◽

Michael Böckers ◽

Niklas Niemeyer ◽

Johannes Neugebauer

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

The Journal of Physical Chemistry A ◽

10.1021/jp3011266 ◽

2012 ◽

Vol 116 (27) ◽

pp. 7397-7404 ◽

Cited By ~ 33

Author(s):

Paweł Tecmer ◽

Radovan Bast ◽

Kenneth Ruud ◽

Lucas Visscher

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Electronic Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Solute–Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct5002889 ◽

2014 ◽

Vol 10 (6) ◽

pp. 2465-2470 ◽

Cited By ~ 3

Author(s):

Daniel Opalka ◽

Michiel Sprik

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Optical Absorption ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Charge-Transfer ππ* Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description

The Journal of Physical Chemistry A ◽

10.1021/jp055581z ◽

2006 ◽

Vol 110 (3) ◽

pp. 1145-1151 ◽

Cited By ~ 24

Author(s):

Ricard Gelabert ◽

Miquel Moreno ◽

José M. Lluch

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Hybrid Configuration ◽

Dependent Density

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Theoretical Characterizations on Charge Transfer Excitations in Solution by Time-Dependent Density Functional Theory A Case Study

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201600085 ◽

2016 ◽

Vol 63 (6) ◽

pp. 465-471 ◽

Cited By ~ 3

Author(s):

Tzu-Ting Huang ◽

Tsao-Pei Chou ◽

Elise Y. Li

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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