Continuum vs. atomistic approaches to computational spectroscopy of solvated systems
Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …
theoretical approaches to this problem, continuum and atomistic solvation models have …
Ab initio calculation of magnetic circular dichroism
We discuss the ab initio calculation of all terms contributing to a magnetic circular dichroism
(MCD) spectrum—ie, A, B, and C terms—and give an overview of the most recent methods …
(MCD) spectrum—ie, A, B, and C terms—and give an overview of the most recent methods …
[HTML][HTML] Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics
In this work, we present a computational approach that is able to incorporate vibrational
effects in the computations of magnetic circular dichroism (MCD) spectra. The method …
effects in the computations of magnetic circular dichroism (MCD) spectra. The method …
An ab initio linear response method for computing magnetic circular dichroism spectra with nonperturbative treatment of magnetic field
Magnetic circular dichroism (MCD) experiments provide a sensitive tool for exploring
geometric, magnetic, and electronic properties of chemical complexes and condensed …
geometric, magnetic, and electronic properties of chemical complexes and condensed …
Vibronically Resolved Electronic Circular Dichroism Spectra of (R)-(+)-3-Methylcyclopentanone: A Theoretical Study
The vibrationally resolved electronic circular dichroism (ECD) spectra of the two dominant
conformers of (R)-(+)-3-methylcyclopentanone in gas phase are computed by density …
conformers of (R)-(+)-3-methylcyclopentanone in gas phase are computed by density …
Electronically Excited States of Vitamin B12 and Methylcobalamin: Theoretical Analysis of Absorption, CD, and MCD Data
H Solheim, K Kornobis, K Ruud… - The Journal of Physical …, 2011 - ACS Publications
Linear and quadratic response time-dependent density functional theory (TD-DFT) has been
applied to investigate absorption (Abs), circular dichroism (CD), and magnetic CD (MCD) …
applied to investigate absorption (Abs), circular dichroism (CD), and magnetic CD (MCD) …
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms
Magnetically perturbed time-dependent density functional theory is applied to the calculation
of the magnetic circular dichroism (MCD) B terms of closed shell molecules. Two …
of the magnetic circular dichroism (MCD) B terms of closed shell molecules. Two …
Magnetic circular dichroism in real-time time-dependent density functional theory
We apply the adiabatic time-dependent density functional theory to magnetic circular
dichroism (MCD) spectra using the real-space, real-time computational method. The …
dichroism (MCD) spectra using the real-space, real-time computational method. The …
Nuclear spin circular dichroism
Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques
that use nuclear magnetization as the source of the magnetic field. Here we present a …
that use nuclear magnetization as the source of the magnetic field. Here we present a …
Ab initio study of the one-and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone
One-and two-photon circular dichroism spectra of R-(+)-3-methyl-cyclopentanone, a system
that has been the subject of recent experimental studies of (2+ 1) resonance-enhanced …
that has been the subject of recent experimental studies of (2+ 1) resonance-enhanced …