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 …
[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 …
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 …
Continuous surface charge polarizable continuum models of solvation. I. General formalism
Continuum solvation models are appealing because of the simplified yet accurate
description they provide of the solvent effect on a solute, described either by quantum …
description they provide of the solvent effect on a solute, described either by quantum …
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 …
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 …
MOLCAS: a program package for computational chemistry
The program system MOLCAS is a package for calculations of electronic and structural
properties of molecular systems in gas, liquid, or solid phase. It contains a number of …
properties of molecular systems in gas, liquid, or solid phase. It contains a number of …
[BOOK][B] COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design
A Klamt - 2005 - books.google.com
The COSMO-RS technique is a novel method for predicting the thermodynamic properties of
pure and mixed fluids which are important in many areas, ranging from chemical …
pure and mixed fluids which are important in many areas, ranging from chemical …
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 …