Going beyond the vertical approximation with time‐dependent density functional theory
F Santoro, D Jacquemin - Wiley Interdisciplinary Reviews …, 2016 - Wiley Online Library
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 …
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 …
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 …
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods
The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …
important for understanding the vital roles they play in light harvesting, energy transfer, and …
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 …
A never-ending story in the sky: The secrets of chemical evolution
Cosmic evolution is the tale of progressive transition from simplicity to complexity. The
newborn universe started with the simplest atoms formed after the Big Bang and proceeded …
newborn universe started with the simplest atoms formed after the Big Bang and proceeded …
Effective time-independent calculations of vibrational resonance Raman spectra of isolated and solvated molecules including Duschinsky and Herzberg–Teller effects
We present a method of modeling vibrational resonance Raman scattering (RRS) spectra of
isolated and solvated systems with the inclusion of Franck–Condon (FC) and Herzberg …
isolated and solvated systems with the inclusion of Franck–Condon (FC) and Herzberg …
Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures
When large structural displacements take place between the ground state (GS) and excited
state (ES) minima of polyatomic molecules, the choice of a proper set of coordinates can be …
state (ES) minima of polyatomic molecules, the choice of a proper set of coordinates can be …
Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d‐Camphorquinone and (S,S)‐trans‐β‐Hydrindanone
B Pritchard, J Autschbach - ChemPhysChem, 2010 - Wiley Online Library
Circularly polarized luminescence (CPL), the differential emission of left‐and right‐handed
circularly polarized light from a molecule, is modeled by using time‐dependent density …
circularly polarized light from a molecule, is modeled by using time‐dependent density …