Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

2005 ◽  
Vol 122 (23) ◽  
pp. 234305 ◽  
Author(s):  
Johannes Neugebauer ◽  
Evert Jan Baerends ◽  
Marcel Nooijen ◽  
Jochen Autschbach
Keyword(s):  
Circular Dichroism ◽  
Circular Dichroism Spectrum ◽  
Circular Dichroïsm ◽  
Vibronic Effects

The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects

2017 ◽  
Vol 19 (48) ◽  
pp. 32349-32360 ◽  
Author(s):  
Daniele Padula ◽  
Javier Cerezo ◽  
Gennaro Pescitelli ◽  
Fabrizio Santoro
Keyword(s):  
Circular Dichroism ◽  
Solvent Effects ◽  
Circular Dichroism Spectrum ◽  
Electronic Circular Dichroism ◽  
Conformational Equilibria ◽  
Circular Dichroïsm ◽  
Vibronic Effects

Analysis of the interplay between conformational equilibria, solvent effects and vibronic contributions in the ECD spectra.

Theoretical simulation of the electronic circular dichroism spectrum of calicheamicin

2005 ◽  
Vol 13 (17) ◽  
pp. 5072-5079 ◽  
Author(s):  
Egidio Giorgio ◽  
Katsunori Tanaka ◽  
Weidong Ding ◽  
Girija Krishnamurthy ◽  
Keith Pitts ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Circular Dichroism Spectrum ◽  
Electronic Circular Dichroism ◽  
Theoretical Simulation ◽  
Circular Dichroïsm

Calculation of the circular dichroism spectrum of cyclo(l-tyr-l-tyr) based on a molecular dynamics simulation

1994 ◽  
Vol 49 (2) ◽  
pp. 141-152 ◽  
Author(s):  
Jörg Fleischhauer ◽  
Joachim Grötzinger ◽  
Bernd Kramer ◽  
Peter Krüger ◽  
Axel Wollmer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Circular Dichroism ◽  
Molecular Dynamics Simulation ◽  
Circular Dichroism Spectrum ◽  
Dynamics Simulation ◽  
Circular Dichroïsm
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