Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Mikael Scott; Dirk R. Rehn; Sonia Coriani; Patrick Norman; Andreas Dreuw

doi:10.1063/5.0038315

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

The Journal of Chemical Physics ◽

10.1063/5.0038315 ◽

2021 ◽

Vol 154 (6) ◽

pp. 064107

Author(s):

Mikael Scott ◽

Dirk R. Rehn ◽

Sonia Coriani ◽

Patrick Norman ◽

Andreas Dreuw

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Third Order ◽

Electronic Circular Dichroism ◽

Polarization Propagator ◽

Circular Dichroïsm

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Electronic circular dichroism spectra from the complex polarization propagator

The Journal of Chemical Physics ◽

10.1063/1.2716660 ◽

2007 ◽

Vol 126 (13) ◽

pp. 134102 ◽

Cited By ~ 49

Author(s):

Auayporn Jiemchooroj ◽

Patrick Norman

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Polarization Propagator ◽

Circular Dichroïsm ◽

Complex Polarization

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Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c00839 ◽

2021 ◽

pp. 5132-5137

Author(s):

Mikael Scott ◽

Dirk R. Rehn ◽

Patrick Norman ◽

Andreas Dreuw

Keyword(s):

Excited State ◽

Ab Initio ◽

Circular Dichroism Spectra ◽

Third Order ◽

Electronic Circular Dichroism ◽

Polarization Propagator ◽

The Third ◽

Construction Scheme ◽

Order Algebraic ◽

Circular Dichroïsm

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Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01100 ◽

2020 ◽

Author(s):

James A. Green ◽

Haritha Asha ◽

Fabrizio Santoro ◽

Roberto Improta

Keyword(s):

Circular Dichroism ◽

Test Cases ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Strongly Coupled ◽

Circular Dichroïsm

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Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp2093725 ◽

2011 ◽

Vol 115 (51) ◽

pp. 14677-14686 ◽

Cited By ~ 25

Author(s):

Mark Rudolph ◽

Jochen Autschbach

Keyword(s):

Circular Dichroism ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functionals ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm

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Determination of the Absolute Configuration of Perylene Quinone-Derived Mycotoxins by Measurement and Calculation of Electronic Circular Dichroism Spectra and Specific Rotations

Chemistry - A European Journal ◽

10.1002/chem.201402567 ◽

2014 ◽

Vol 20 (36) ◽

pp. 11463-11470 ◽

Cited By ~ 9

Author(s):

Joachim Podlech ◽

Stefanie C. Fleck ◽

Manfred Metzler ◽

Jochen Bürck ◽

Anne S. Ulrich

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

The Absolute ◽

Circular Dichroïsm

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Calculation of electronic circular dichroism spectra by rotating wave approximation

Chemical Physics ◽

10.1016/j.chemphys.2005.11.033 ◽

2006 ◽

Vol 324 (2-3) ◽

pp. 622-630 ◽

Cited By ~ 1

Author(s):

Y. Ma ◽

A. Salam

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Rotating Wave Approximation ◽

Wave Approximation ◽

Rotating Wave ◽

Circular Dichroïsm

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Determination of the absolute configuration of aromatase and dual aromatase-sulfatase inhibitors by vibrational and electronic circular dichroism spectra analysis

Chirality ◽

10.1002/chir.20685 ◽

2009 ◽

Vol 21 (9) ◽

pp. 802-808 ◽

Cited By ~ 14

Author(s):

Sergio Abbate ◽

Giovanna Longhi ◽

Ettore Castiglioni ◽

France Lebon ◽

Paul M. Wood ◽

...

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Spectra Analysis ◽

The Absolute ◽

Circular Dichroïsm

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Characterization of stereoisomeric 5-(2-nitro-1-phenylethyl)furan-2(5H )-ones by computation of 1 H and 13 C NMR chemical shifts and electronic circular dichroism spectra

Magnetic Resonance in Chemistry ◽

10.1002/mrc.5073 ◽

2020 ◽

Cited By ~ 1

Author(s):

Dayane T. Lopes ◽

Thomas R. Hoye ◽

Elson S. Alvarenga

Keyword(s):

Circular Dichroism ◽

Chemical Shifts ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Nmr Chemical Shifts ◽

Circular Dichroïsm ◽

C Nmr

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Density Functional Calculation of the Electronic Circular Dichroism Spectra of the Transition Metal Complexes [M(phen)3]2+(M = Fe, Ru, Os)

The Journal of Physical Chemistry A ◽

10.1021/jp0444363 ◽

2005 ◽

Vol 109 (21) ◽

pp. 4836-4846 ◽

Cited By ~ 41

Author(s):

Boris Le Guennic ◽

Wolfgang Hieringer ◽

Andreas Görling ◽

Jochen Autschbach

Keyword(s):

Circular Dichroism ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Density Functional Calculation ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm

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Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes

Inorganic Chemistry ◽

10.1021/ic020580w ◽

2003 ◽

Vol 42 (9) ◽

pp. 2867-2877 ◽

Cited By ~ 61

Author(s):

Jochen Autschbach ◽

Francisco E. Jorge ◽

Tom Ziegler

Keyword(s):

Circular Dichroism ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional Calculations ◽

Density Functional ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Chiral Transition ◽

Circular Dichroïsm

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