SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra

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

(2012) Prasad L. Polavarapu   CHIRALITY

An Exciton-Coupled Circular Dichroism Protocol for the Determination of Identity, Chirality, and Enantiomeric Excess of Chiral Secondary Alcohols

(2012) Lei You et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational Circular Dichroism versus Optical Rotation Dispersion and Electronic Circular Dichroism for diastereomers: the stereochemistry of 3-(1′-hydroxyethyl)-1-(3′-phenylpropanoyl)-azetidin-2-one

(2012) Ewoud De Gussem et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational aspects in the studies of organic compounds by electronic circular dichroism

(2011) Gennaro Pescitelli et al.   CHEMICAL SOCIETY REVIEWS

On the Determination of the Stereochemistry of Semisynthetic Natural Product Analogues using Chiroptical Spectroscopy: Desulfurization of Epidithiodioxopiperazine Fungal Metabolites

(2011) Fanny Cherblanc et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Confidence Level Algorithm for the Determination of Absolute Configuration Using Vibrational Circular Dichroism or Raman Optical Activity

(2011) Elke Debie et al.   CHEMPHYSCHEM

(+)-Flavipucine, the Missing Member of the Pyridione Epoxide Family of Fungal Antibiotics

(2011) Sandra Loesgen et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons

(2011) Lars Goerigk 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

Trigocherrin A, the First Natural Chlorinated Daphnane Diterpene Orthoester from Trigonostemon cherrieri

(2011) Pierre-Marie Allard et al.   ORGANIC LETTERS

Circular dichroism: electronic

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

Grecocyclines: New Angucyclines from Streptomyces sp. Acta 1362

(2010) Thomas Paululat et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Quantum Mechanical Calculation of NMR Parameters in the Stereostructural Determination of Natural Products

(2010) Simone Di Micco et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

On the Chiroptical Behavior of Conjugated Multichromophoric Compounds of a New Pseudoaromatic Class: Bicolchicides and Biisocolchicides

(2010) Tiziana Funaioli et al.   PLoS One

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

(2009) Jochen Autschbach   CHIRALITY

Absolute structural elucidation of natural products-A focus on quantum-mechanical calculations of solid-state CD spectra

(2009) Gennaro Pescitelli et al.   CHIRALITY

The Assignment of Absolute Stereostructures through Quantum Chemical Circular Dichroism Calculations

(2009) Gerhard Bringmann et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Cleavage of Four Carbon−Carbon Bonds during Biosynthesis of the Griseorhodin A Spiroketal Pharmacophore

(2009) Zeynep Yunt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polyisoprenylated benzophenone derivatives from the fruits of Garcinia cambogia and their absolute configuration by quantum chemical circular dichroism calculations

(2009) Milena Masullo et al.   TETRAHEDRON

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation