Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra

Raman Optical Activity of Methyloxirane Gas and Liquid

(2011) Jaroslav Šebestík et al.   Journal of Physical Chemistry Letters

Calculation of Raman Optical Activity Spectra of Methyl-β-d-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects

(2011) James R. Cheeseman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Jochen Autschbach   CHIRALITY

Theoretical approaches to the calculation of Raman optical activity spectra

(2009) Kenneth Ruud et al.   CHIRALITY

Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theory

(2009) Thomas Bondo Pedersen et al.   CHIRALITY

Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations

(2009) Cristina Puzzarini et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution

(2009) Thomas Bondo Pedersen et al.   JOURNAL OF CHEMICAL PHYSICS

Raman optical activity spectra of chiral transition metal complexes

(2008) Sandra Luber et al.   CHEMICAL PHYSICS

Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules

(2008) T. Daniel Crawford et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS