Understanding and controlling intersystem crossing in molecules
CM Marian - Annual review of physical chemistry, 2021 - annualreviews.org
This review article focuses on the understanding of intersystem crossing (ISC) in molecules.
It addresses readers who are interested in the phenomenon of intercombination transitions …
It addresses readers who are interested in the phenomenon of intercombination transitions …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Polarizable continuum model
B Mennucci - Wiley Interdisciplinary Reviews: Computational …, 2012 - Wiley Online Library
The polarizable continuum model (PCM) is a computational method originally formulated 30
years ago but still today it represents one of the most successful examples among …
years ago but still today it represents one of the most successful examples among …
Quantum mechanical continuum solvation models
J Tomasi, B Mennucci, R Cammi - Chemical reviews, 2005 - ACS Publications
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 …
Recent advances in wave function-based methods of molecular-property calculations
T Helgaker, S Coriani, P Jørgensen… - Chemical …, 2012 - ACS Publications
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
The Bethe–Salpeter equation formalism: From physics to chemistry
The Bethe–Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient
and accurate tool in the ensemble of computational methods available to chemists in order …
and accurate tool in the ensemble of computational methods available to chemists in order …
Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable …
In this paper we present the theory and implementation of analytic derivatives of time-
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
An effective state specific (SS) model for the inclusion of solvent effects in time dependent
density functional theory (TD-DFT) computations of excited electronic states has been …
density functional theory (TD-DFT) computations of excited electronic states has been …
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
In this paper a novel approach to study the formation and relaxation of excited states in
solution is presented within the integral equation formalism version of the polarizable …
solution is presented within the integral equation formalism version of the polarizable …