Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Ab initio calculation of molecular chiroptical properties
TD Crawford - Theoretical Chemistry Accounts, 2006 - Springer
This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational …
A general formulation to compute anharmonic vibrational averages and transition properties
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
General approach to compute vibrationally resolved one-photon electronic spectra
An effective time-independent approach to compute vibrationally resolved optical spectra
from first principles is generalized toward the computation of one-photon electronic spectra …
from first principles is generalized toward the computation of one-photon electronic spectra …
Circular dichroism: electronic
I Warnke, F Furche - Wiley Interdisciplinary Reviews …, 2012 - Wiley Online Library
First‐principles calculations of electronic circular dichroism (ECD) are widely used to
determine absolute configurations of chiral molecules. In addition, ECD is a sensitive probe …
determine absolute configurations of chiral molecules. In addition, ECD is a sensitive probe …
Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules
J Autschbach, L Nitsch-Velasquez… - Electronic and magnetic …, 2010 - Springer
Methodology to calculate electronic chiroptical properties from time-dependent density
functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic …
functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic …
Photoelectron circular dichroism in chiral molecules
I Powis - Advances in Chemical Physics, 2008 - Wiley Online Library
Photoelectron circular dichroism in chiral molecules Page 273 PHOTOELECTRON
CIRCULAR DICHROISM IN CHIRAL MOLECULES IVAN POWIS School of Chemistry …
CIRCULAR DICHROISM IN CHIRAL MOLECULES IVAN POWIS School of Chemistry …
The ab initio calculation of optical rotation and electronic circular dichroism
We review the theory of the lowest-order manifestations of natural optical activity: optical
rotation (OR) and electronic circular dichroism (ECD), and discuss the applications of …
rotation (OR) and electronic circular dichroism (ECD), and discuss the applications of …
Time‐dependent density functional theory for calculating origin‐independent optical rotation and rotatory strength tensors
J Autschbach - ChemPhysChem, 2011 - Wiley Online Library
An approach to calculate origin‐independent electronic chiroptical property tensors using
time‐dependent density functional theory (TDDFT) and gauge‐including atomic orbital …
time‐dependent density functional theory (TDDFT) and gauge‐including atomic orbital …
Nonresonant optical activity of isolated organic molecules
SM Wilson, KB Wiberg, JR Cheeseman… - The Journal of …, 2005 - ACS Publications
Cavity ring-down polarimetry (CRDP) has been exploited to interrogate the nonresonant
optical activity (or circular birefringence) of prototypical organic compounds in the vapor …
optical activity (or circular birefringence) of prototypical organic compounds in the vapor …