Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone

Silvio Pipolo; Roberto Cammi; Antonio Rizzo; Chiara Cappelli; Benedetta Mennucci; Jacopo Tomasi

doi:10.1002/qua.22804

Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone

International Journal of Quantum Chemistry ◽

10.1002/qua.22804 ◽

2010 ◽

Vol 111 (4) ◽

pp. 826-838 ◽

Cited By ~ 16

Author(s):

Silvio Pipolo ◽

Roberto Cammi ◽

Antonio Rizzo ◽

Chiara Cappelli ◽

Benedetta Mennucci ◽

...

Keyword(s):

Circular Dichroism ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Cavity Field ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Field Effects ◽

Polarizable Continuum ◽

Circular Dichroïsm

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Polarizable continuum model study of solvent effects on electronic circular dichroism parameters

The Journal of Chemical Physics ◽

10.1063/1.1829046 ◽

2005 ◽

Vol 122 (2) ◽

pp. 024106 ◽

Cited By ~ 42

Author(s):

Magdalena Pecul ◽

Domenico Marchesan ◽

Kenneth Ruud ◽

Sonia Coriani

Keyword(s):

Circular Dichroism ◽

Solvent Effects ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Electronic Circular Dichroism ◽

Model Study ◽

Polarizable Continuum ◽

Circular Dichroïsm

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Vibrational Circular Dichroism within the Polarizable Continuum Model: A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4Solution

The Journal of Physical Chemistry A ◽

10.1021/jp021273e ◽

2002 ◽

Vol 106 (51) ◽

pp. 12331-12339 ◽

Cited By ~ 68

Author(s):

Chiara Cappelli ◽

Stefano Corni ◽

Benedetta Mennucci ◽

Roberto Cammi ◽

Jacopo Tomasi

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Vibrational Circular Dichroism ◽

Theoretical Evidence ◽

Polarizable Continuum ◽

Circular Dichroïsm

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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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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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