Electronic Circular Dichroism of Chiral Alkenes: B3LYP and CAM-B3LYP Calculations

Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore 1Lb band

(2013) Gennaro Pescitelli et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical Analysis of the Influence of Chelate-Ring Size and Vicinal Effects on Electronic Circular Dichroism Spectra of Cobalt(III) EDDA-Type Complexes

(2013) Ai Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of the Electronic Circular Dichroism Spectrum of (−)-[9](2,5)Pyridinophane

(2012) Daniele Padula et al.   CHIRALITY

Molecular Structure Determination Using Chiroptical Spectroscopy: Where We May Go Wrong?

(2012) Prasad L. Polavarapu   CHIRALITY

An Easy Entry to Optically Active Spiroindolinones: Chiral Brønsted Acid-Catalysed Pictet-Spengler Reactions of Isatins

(2011) Sara Duce et al.   ADVANCED SYNTHESIS & CATALYSIS

Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation

(2011) Monika Srebro et al.   Journal of Chemical Theory and Computation

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

(2011) Mark Rudolph et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark

(2011) Monika Srebro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Circular dichroism: electronic

(2011) Ingolf Warnke et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Photoelectron spectroscopy of terpenoids and prediction of their rate constants in atmospheric oxidation reactions

(2010) XiaoPeng Wang et al.   CHINESE SCIENCE BULLETIN

Structure and absolute configuration of toxic polyketide pigments from the fruiting bodies of the fungus Cortinarius rufo-olivaceus

(2010) Jin-Ming Gao et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples

(2009) Jochen Autschbach   CHIRALITY

Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium

(2009) Olli Lehtonen et al.   JOURNAL OF CHEMICAL PHYSICS

The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra

(2008) Dmitry Shcherbin et al.   CHEMICAL PHYSICS

Vibronically Resolved Electronic Circular Dichroism Spectra of (R)-(+)-3-Methylcyclopentanone: A Theoretical Study

(2008) Na Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules?

(2007) Prasad L. Polavarapu   CHIRALITY