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 …
The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
A new implementation of the conductor-like screening solvation model (COSMO) in the
GAUSSIAN94 package is presented. It allows Hartree− Fock (HF), density functional (DF) …
GAUSSIAN94 package is presented. It allows Hartree− Fock (HF), density functional (DF) …
[PDF][PDF] Implicit solvation models: equilibria, structure, spectra, and dynamics
The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …
effects. We will concentrate on the elements required to make such models successful and …
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 …
Recent advances in wave function-based methods of molecular-property calculations
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 …
Molecular properties in solution described with a continuum solvation model
The study of molecular systems in a condensed phase with quantum-mechanical tools
introduces problems not present in analogous studies on isolated molecules. Some of these …
introduces problems not present in analogous studies on isolated molecules. Some of these …
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
Electronic excitations in solution: the interplay between state specific approaches and a time-dependent density functional theory description
We critically analyze the performances of continuum solvation models when coupled to time-
dependent density functional theory (TD-DFT) to predict solvent effects on both absorption …
dependent density functional theory (TD-DFT) to predict solvent effects on both absorption …
Continuum solvation models
This chapter reviews the theoretical background for continuum models of solvation, recent
advances in their implementation, and illustrative examples of their use. Continuum models …
advances in their implementation, and illustrative examples of their use. Continuum models …