Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00537 ◽

2018 ◽

Vol 14 (10) ◽

pp. 5156-5168 ◽

Cited By ~ 5

Author(s):

Qinghui Ge ◽

Martin Head-Gordon

Keyword(s):

Configuration Interaction ◽

Density Functional ◽

Decomposition Analysis ◽

Time Dependent ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Electronic excitations of oligoacenes: A time dependent density functional theory study

Superlattices and Microstructures ◽

10.1016/j.spmi.2008.12.019 ◽

2009 ◽

Vol 46 (1-2) ◽

pp. 14-18 ◽

Cited By ~ 28

Author(s):

G. Cappellini ◽

G. Malloci ◽

G. Mulas

Keyword(s):

Density Functional ◽

Time Dependent ◽

Electronic Excitations ◽

Density Functional Theory Study ◽

Functional Theory ◽

On the calculation of Δ〈Sˆ2〉 for electronic excitations in time-dependent density-functional theory

Computer Physics Communications ◽

10.1016/j.cpc.2016.12.011 ◽

2017 ◽

Vol 213 ◽

pp. 72-91 ◽

Cited By ~ 6

Author(s):

Hemanadhan Myneni ◽

Mark E. Casida

Keyword(s):

Density Functional ◽

Time Dependent ◽

Electronic Excitations ◽

Functional Theory ◽

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4891984 ◽

2014 ◽

Vol 141 (6) ◽

pp. 064104 ◽

Cited By ~ 55

Author(s):

Xing Zhang ◽

John M. Herbert

Keyword(s):

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

Journal of the American Chemical Society ◽

10.1021/ja049185q ◽

2004 ◽

Vol 126 (24) ◽

pp. 7514-7521 ◽

Cited By ~ 89

Author(s):

P. J. Stephens ◽

D. M. McCann ◽

F. J. Devlin ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.4774117 ◽

2013 ◽

Vol 138 (3) ◽

pp. 034104 ◽

Cited By ~ 28

Author(s):

Carolin König ◽

Nicolas Schlüter ◽

Johannes Neugebauer

Keyword(s):

Density Functional ◽

Direct Determination ◽

Time Dependent ◽

Functional Theory ◽

Time-dependent density functional theory-assisted absolute configuration determination of cis-dihydrodiol metabolite produced from isoflavone by biphenyl dioxygenase

Analytical Biochemistry ◽

10.1016/j.ab.2009.10.020 ◽

2010 ◽

Vol 397 (1) ◽

pp. 29-36 ◽

Cited By ~ 10

Author(s):

Jiyoung Seo ◽

Su-Il Kang ◽

Mihyang Kim ◽

Dongho Won ◽

Haruko Takahashi ◽

...

Keyword(s):

Absolute Configuration ◽

Density Functional ◽

Time Dependent ◽

Biphenyl Dioxygenase ◽

Functional Theory ◽

Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory study

Molecular Physics ◽

10.1080/00268970500418042 ◽

2006 ◽

Vol 104 (5-7) ◽

pp. 933-941 ◽

Cited By ~ 8

Author(s):

Smriti Anand ◽

H. Bernhard Schlegel

Keyword(s):

Density Functional ◽

Time Dependent ◽

Electronic Excitations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Time-dependent density functional theory calculations on the chiroptical properties of rubroflavin: Determination of its absolute configuration by comparison of measured and calculated CD spectra

International Journal of Quantum Chemistry ◽

10.1002/qua.10559 ◽

2003 ◽

Vol 93 (4) ◽

pp. 265-270 ◽

Cited By ~ 21

Author(s):

Yuekui Wang ◽

Gerhard Raabe ◽

Charlotte Repges ◽

Jörg Fleischhauer

Keyword(s):

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Cd Spectra ◽

Functional Theory ◽

Chiroptical Properties ◽

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4937379 ◽

2015 ◽

Vol 143 (22) ◽

pp. 224116 ◽

Cited By ~ 17

Author(s):

Shunsuke A. Sato ◽

Yasutaka Taniguchi ◽

Yasushi Shinohara ◽

Kazuhiro Yabana

Keyword(s):

Density Functional ◽

Time Dependent ◽

Crystalline Solids ◽

Electronic Excitations ◽

Hybrid Functional ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽