Structure–Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent  Hartree-Fock and DFT Study of Merocyanine Dyes

Charlotte Brückner; Christof Walter; Matthias Stolte; Benoît Braïda; Klaus Meerholz; Frank Würthner; Bernd Engels

doi:10.1021/acs.jpcc.5b06206

Structure–Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b06206 ◽

2015 ◽

Vol 119 (31) ◽

pp. 17602-17611 ◽

Cited By ~ 16

Author(s):

Charlotte Brückner ◽

Christof Walter ◽

Matthias Stolte ◽

Benoît Braïda ◽

Klaus Meerholz ◽

...

Keyword(s):

Organic Semiconductors ◽

Valence Bond ◽

Time Dependent ◽

Structure Property ◽

Hartree Fock ◽

Structure Property Relationships ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reorganization Energies

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The multiconfiguration time‐dependent Hartree–Fock method based on a closed‐shell‐type multiconfiguration self−consistent field reference state and its application to the LiH molecule

The Journal of Chemical Physics ◽

10.1063/1.457818 ◽

1990 ◽

Vol 92 (6) ◽

pp. 3619-3632 ◽

Cited By ~ 25

Author(s):

Kotoku Sasagane ◽

Kazuhide Mori ◽

Akira Ichihara ◽

Reikichi Itoh

Keyword(s):

Closed Shell ◽

Time Dependent ◽

Reference State ◽

Hartree Fock ◽

Consistent Field ◽

Shell Type ◽

Self Consistent ◽

Self Consistent Field

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The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Functions

Methods of Electronic Structure Theory ◽

10.1007/978-1-4757-0887-5_4 ◽

1977 ◽

pp. 79-127 ◽

Cited By ~ 145

Author(s):

Frank W. Bobrowicz ◽

William A. Goddard

Keyword(s):

Valence Bond ◽

Open Shell ◽

Wave Functions ◽

The Self ◽

Field Equations ◽

Hartree Fock ◽

Generalized Valence Bond ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Investigation of electron distribution and hyperfine properties of hemin by first-principles Hartree-Fock self-consistent field procedure

Theoretica Chimica Acta ◽

10.1007/bf01113259 ◽

1992 ◽

Vol 82 (3-4) ◽

pp. 285-298 ◽

Cited By ~ 3

Author(s):

N. Sahoo ◽

K. Ramani Lata ◽

T. P. Das

Keyword(s):

First Principles ◽

Electron Distribution ◽

Hartree Fock ◽

Consistent Field ◽

Hyperfine Properties ◽

Self Consistent ◽

Self Consistent Field

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HARTREE--FOCK SELF-CONSISTENT FIELD CALCULATIONS FOR IRIDIUM.

10.2172/4185049 ◽

1969 ◽

Author(s):

L. Panek ◽

G. Perlow

Keyword(s):

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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On the validity of the time-dependent self-consistent-field. approach: application to the vibrational predissociation of Cl2–Ne

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00502-8 ◽

1998 ◽

Vol 290 (1-3) ◽

pp. 155-163 ◽

Cited By ~ 4

Author(s):

A Garcı́a-Vela

Keyword(s):

Time Dependent ◽

Vibrational Predissociation ◽

Field Approach ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Hartree–Fock self-consistent field theory: deformed nuclei

Nuclear Collective Motion ◽

10.1142/9789812790668_0010 ◽

2010 ◽

pp. 158-176

Keyword(s):

Field Theory ◽

Deformed Nuclei ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Semiclassical Dynamics in Phase Space; Time-Dependent Self-Consistent Field Approximation

Stochasticity and Intramolecular Redistribution of Energy ◽

10.1007/978-94-009-3837-3_8 ◽

1987 ◽

pp. 109-121 ◽

Cited By ~ 1

Author(s):

Shaul Mukamel ◽

Yi Jing Yan ◽

Jonathan Grad

Keyword(s):

Phase Space ◽

Field Approximation ◽

Space Time ◽

Time Dependent ◽

Consistent Field ◽

Semiclassical Dynamics ◽

Self Consistent ◽

Self Consistent Field

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Hartree Fock Slater self consistent field calculations

Computer Physics Communications ◽

10.1016/0010-4655(70)90008-1 ◽

1970 ◽

Vol 1 (3) ◽

pp. 216-222 ◽

Cited By ~ 168

Author(s):

J.P. Desclaux

Keyword(s):

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A General Theory of Self-Consistent Field Beyond Hartree-Fock

Communications in Theoretical Physics ◽

10.1088/0253-6102/20/2/239 ◽

1993 ◽

Vol 20 (2) ◽

pp. 239-242

Author(s):

Huan-wu Peng

Keyword(s):

General Theory ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Hartree–Fock self–consistent field theory: spherical nuclei

Nuclear Collective Motion ◽

10.1142/9789812790668_0009 ◽

2010 ◽

pp. 135-157

Keyword(s):

Field Theory ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory ◽

Spherical Nuclei

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