Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin

The Journal of Chemical Physics ◽

10.1063/1.479617 ◽

1999 ◽

Vol 111 (6) ◽

pp. 2499-2506 ◽

Author(s):

S. J. A. van Gisbergen ◽

A. Rosa ◽

G. Ricciardi ◽

E. J. Baerends

Keyword(s):

Absorption Spectrum ◽

Electronic Absorption Spectrum ◽

Electronic Absorption ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Free Base ◽

Dependent Density

Download Full-text

Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory

Physical Chemistry Chemical Physics ◽

10.1039/b001923m ◽

2000 ◽

Vol 2 (10) ◽

pp. 2275-2281 ◽

Author(s):

Dage Sundholm

Keyword(s):

Density Functional Theory ◽

Absorption Spectrum ◽

Electronic Absorption Spectrum ◽

Electronic Absorption ◽

Density Functional ◽

Time Dependent ◽

Free Base ◽

Functional Theory ◽

Dependent Density

Download Full-text

Modelling of electronic absorption spectrum of Pb(II)–caffeate complex by time-dependent density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2007.02.073 ◽

2007 ◽

Vol 438 (1-3) ◽

pp. 41-46 ◽

Author(s):

Jean-Paul Cornard ◽

Christine Lapouge

Keyword(s):

Density Functional Theory ◽

Absorption Spectrum ◽

Electronic Absorption Spectrum ◽

Electronic Absorption ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

Download Full-text

Time-dependent density functional calculations of the Q-like bands of phenylene-linked free-base and zinc porphyrin dimers

International Journal of Quantum Chemistry ◽

10.1002/qua.1067 ◽

2001 ◽

Vol 84 (3) ◽

pp. 338-347 ◽

Author(s):

Yoichi Yamaguchi ◽

Yasunori Yokomichi ◽

Shiyoshi Yokoyama ◽

Shinro Mashiko

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Free Base ◽

Zinc Porphyrin ◽

Porphyrin Dimers ◽

Dependent Density

Download Full-text

Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0456990 ◽

2005 ◽

Vol 109 (6) ◽

pp. 1168-1179 ◽

Author(s):

Johannes Neugebauer ◽

Evert Jan Baerends ◽

Marcel Nooijen

Keyword(s):

Absorption Spectrum ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Vibronic Structure ◽

Dependent Density

Download Full-text

Time-Dependent Density Functional Calculations on the Electronic Absorption Spectra of an Asymmetric Meso-Substituted Porphyrin and Its Zinc Complex

The Journal of Physical Chemistry A ◽

10.1021/jp048291b ◽

2004 ◽

Vol 108 (43) ◽

pp. 9435-9441 ◽

Author(s):

Oana Cramariuc ◽

Terttu I. Hukka ◽

Tapio T. Rantala

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional Calculations ◽

Density Functional ◽

Zinc Complex ◽

Electronic Absorption Spectra ◽

Time Dependent ◽

Dependent Density

Download Full-text

Density functional theory investigation of porphyrin diacid: electronic absorption spectrum and conformational inversion

Chemical Physics ◽

10.1016/s0301-0104(03)00088-0 ◽

2003 ◽

Vol 289 (2-3) ◽

pp. 397-407 ◽

Author(s):

Dong-Ming Chen ◽

Xia Liu ◽

Tian-Jing He ◽

Fan-Chen Liu

Keyword(s):

Density Functional Theory ◽

Absorption Spectrum ◽

Electronic Absorption Spectrum ◽

Electronic Absorption ◽

Density Functional ◽

Functional Theory

Download Full-text

Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1697371 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11564-11577 ◽

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Multireference Perturbation Theory ◽

Resonance Raman Spectra ◽

Dependent Density

Download Full-text

Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00564 ◽

2017 ◽

Vol 13 (7) ◽

pp. 3424-3425 ◽

Author(s):

Robert Rüger ◽

Erik van Lenthe ◽

You Lu ◽

Johannes Frenzel ◽

Thomas Heine ◽

...

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Tight Binding ◽

Time Dependent ◽

Efficient Calculation ◽

Dependent Density

Download Full-text

Time-dependent density-functional calculations with asymptotically correct exchange-correlation potentials

Physical Review A ◽

10.1103/physreva.69.052508 ◽

2004 ◽

Vol 69 (5) ◽

Author(s):

Igor Vasiliev ◽

Richard M. Martin

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Exchange Correlation ◽

Dependent Density

Download Full-text

Time-dependent density functional calculations of fully π-conjugated zinc oligoporphyrins

The Journal of Chemical Physics ◽

10.1063/1.1516808 ◽

2002 ◽

Vol 117 (21) ◽

pp. 9688-9694 ◽

Author(s):

Yoichi Yamaguchi

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Dependent Density

Download Full-text