Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals

Heidi Phillips; Eitan Geva; Barry D. Dunietz

doi:10.1021/ct300318g

Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals

Journal of Chemical Theory and Computation ◽

10.1021/ct300318g ◽

2012 ◽

Vol 8 (8) ◽

pp. 2661-2668 ◽

Cited By ~ 27

Author(s):

Heidi Phillips ◽

Eitan Geva ◽

Barry D. Dunietz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functionals ◽

Functional Theory ◽

Donor Acceptor ◽

Dependent Density

Time-Dependent Density-Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor−Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisopropylamino)benzonitrile

The Journal of Physical Chemistry B ◽

10.1021/jp0307699 ◽

2004 ◽

Vol 108 (22) ◽

pp. 7132-7141 ◽

Cited By ~ 37

Author(s):

Christine Jödicke Jamorski ◽

Mark E. Casida

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alkyl Chain ◽

Time Dependent ◽

Functional Theory ◽

Donor Acceptor ◽

Dependent Density

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

The Journal of Chemical Physics ◽

10.1063/1.3533441 ◽

2011 ◽

Vol 134 (5) ◽

pp. 054116 ◽

Cited By ~ 131

Author(s):

Taras Petrenko ◽

Simone Kossmann ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functionals ◽

Functional Theory ◽

Analytical Gradients ◽

Dependent Density

Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.04.021 ◽

2009 ◽

Vol 914 (1-3) ◽

pp. 106-109 ◽

Cited By ~ 49

Author(s):

Tom Ziegler ◽

Michael Seth ◽

Mykhaylo Krykunov ◽

Jochen Autschbach ◽

Fan Wang

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Density Functionals ◽

Functional Theory ◽

Charge Transfer Transitions ◽

Dependent Density ◽

Standard Density

Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor−Acceptor Dyad

The Journal of Organic Chemistry ◽

10.1021/jo061855i ◽

2006 ◽

Vol 71 (26) ◽

pp. 9797-9806 ◽

Cited By ~ 34

Author(s):

Tadashi Mori ◽

Yoshihisa Inoue ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Donor Acceptor ◽

Optical Rotations ◽

Circular Dichroïsm ◽

Dependent Density

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c2cp41295k ◽

2012 ◽

Vol 14 (32) ◽

pp. 11363 ◽

Cited By ~ 82

Author(s):

Roberto Peverati ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Density Functionals ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

Time-Dependent Density Functional Theory (TDDFT) Study of the Excited Charge-Transfer State Formation of a Series of Aromatic Donor−Acceptor Systems

Journal of the American Chemical Society ◽

10.1021/ja020361+ ◽

2003 ◽

Vol 125 (1) ◽

pp. 252-264 ◽

Cited By ~ 109

Author(s):

Christine Jamorski Jödicke ◽

Hans Peter Lüthi

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Aromatic Donor ◽

Donor Acceptor ◽

Excited Charge Transfer State ◽

Transfer State ◽

Dependent Density

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

The Journal of Chemical Physics ◽

10.1063/1.4769078 ◽

2012 ◽

Vol 137 (24) ◽

pp. 244104 ◽

Cited By ~ 123

Author(s):

Miho Isegawa ◽

Roberto Peverati ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

High Performance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Density Functionals ◽

Functional Theory ◽

Transition Energies ◽

Electronic Transition Energies ◽

Dependent Density

Assessment of time-dependent density-functional theory for the calculation of critical features in the absorption spectra of a series of aromatic donor–acceptor systems

The Journal of Chemical Physics ◽

10.1063/1.1465404 ◽

2002 ◽

Vol 116 (20) ◽

pp. 8761-8771 ◽

Cited By ~ 69

Author(s):

Christine Jamorski ◽

James B. Foresman ◽

Carlo Thilgen ◽

Hans-Peter Lüthi

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Aromatic Donor ◽

Donor Acceptor ◽

Dependent Density

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes

ChemPhysChem ◽

10.1002/cphc.201600041 ◽

2016 ◽

Vol 17 (12) ◽

pp. 1846-1851 ◽

Cited By ~ 30

Author(s):

Adèle D. Laurent ◽

Miroslav Medveď ◽

Denis Jacquemin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Donor Acceptor ◽

Dependent Density

The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

Journal of Chemistry ◽

10.1155/2013/153126 ◽

2013 ◽

Vol 2013 ◽

pp. 1-4 ◽

Cited By ~ 2

Author(s):

Francisco Cervantes-Navarro ◽

Daniel Glossman-Mitnik

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Time Dependent ◽

Maximum Absorption ◽

Density Functionals ◽

Functional Theory ◽

Polarized Continuum Model ◽

Td Dft ◽

Dependent Density

The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.