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 …
Ab initio nonadiabatic quantum molecular dynamics
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …
the framework defining the potential energy surfaces that are used for much of our pictorial …
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
The conductor‐like solvation model, as developed in the framework of the polarizable
continuum model (PCM), has been reformulated and newly implemented in order to …
continuum model (PCM), has been reformulated and newly implemented in order to …
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
The polarizable continuum model (PCM), used for the calculation of molecular energies,
structures, and properties in liquid solution has been deeply revised, in order to extend its …
structures, and properties in liquid solution has been deeply revised, in order to extend its …
[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 …
Time-dependent density functional theory for molecules in liquid solutions
A procedure based on the polarizable continuum model (PCM) has been applied to
reproduce solvent effects on electronic spectra in connection with the time-dependent …
reproduce solvent effects on electronic spectra in connection with the time-dependent …
Automated molecular cluster growing for explicit solvation by efficient force field and tight binding methods
An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …
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 …
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 …
Polarizable continuum model (PCM) calculations of solvent effects on optical rotations of chiral molecules
A new theory of solvent effects on the optical rotations of chiral molecules is presented. The
frequency-dependent electric dipole− magnetic dipole polarizability, βαβ (ν), is calculated …
frequency-dependent electric dipole− magnetic dipole polarizability, βαβ (ν), is calculated …