Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors

Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone

(2010) Benjamin Pritchard et al.   CHEMPHYSCHEM

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs

(2010) Jochen Autschbach et al.   CONCEPTS IN MAGNETIC RESONANCE PART A

Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin−Orbit Coupling

(2010) Fredy Aquino et al.   Journal of Chemical Theory and Computation

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

(2009) Jochen Autschbach   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

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

(2009) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

A Density Functional Study of the13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes†

(2009) Eva Zurek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optical Rotation of Achiral Compounds

(2008) Kacey Claborn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Vibronically-induced change in the chiral response of molecules revealed by electronic circular dichroism spectroscopy

(2008) Na Lin et al.   CHEMICAL PHYSICS LETTERS

Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton–Mouton constants using London atomic orbitals

(2008) Andreas J. Thorvaldsen et al.   JOURNAL OF 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

The A and B Terms of Magnetic Circular Dichroism Revisited

(2008) Harald Solheim et al.   JOURNAL OF PHYSICAL CHEMISTRY A