Going beyond the vertical approximation with time‐dependent density functional theory
Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples
J Autschbach - Chirality: The Pharmacological, Biological, and …, 2009 - Wiley Online Library
This “tutorial style” review outlines the theoretical foundation for computations of chiroptical
properties for optically active molecules. The formalism covers electronic and vibrational CD …
properties for optically active molecules. The formalism covers electronic and vibrational CD …
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation
We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and
nonradiative rates, based on the harmonic approximation. Key new features are …
nonradiative rates, based on the harmonic approximation. Key new features are …
General time dependent approach to vibronic spectroscopy including Franck–Condon, Herzberg–Teller, and Duschinsky effects
An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra
from first principles is presented for the computation of one-photon electronic spectra …
from first principles is presented for the computation of one-photon electronic spectra …
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
The calculation of the vibrational structure associated to electronic spectra in large
molecules requires a Taylor expansion of the initial and final state potential energy surface …
molecules requires a Taylor expansion of the initial and final state potential energy surface …
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 …
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Despite impressive advances of computational spectroscopy, a robust and user-friendly
multi-frequency virtual spectrometer is not yet available. This contribution summarises …
multi-frequency virtual spectrometer is not yet available. This contribution summarises …
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 …
Vibronic coupling explains the different shape of electronic circular dichroism and of circularly polarized luminescence spectra of hexahelicenes
Y Liu, J Cerezo, G Mazzeo, N Lin, X Zhao… - Journal of chemical …, 2016 - ACS Publications
We present the simulation of the absorption (ABS), electronic circular dichroism (ECD),
emission (EMI), and circularly polarized luminescence (CPL) spectra for the weak electronic …
emission (EMI), and circularly polarized luminescence (CPL) spectra for the weak electronic …
[BOOK][B] Structure Elucidation in Organic Chemistry: The Search for the Right Tools
MM Cid, J Bravo - 2014 - books.google.com
Intended for advanced readers, this is a review of all relevant techniques for structure
analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic …
analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic …