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 …
Vibrational spectroscopic map, vibrational spectroscopy, and intermolecular interaction
Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …
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) …
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 …
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
We present a new integral equation formulation of the polarizable continuum model (PCM)
which allows one to treat in a single approach dielectrics of different nature: standard …
which allows one to treat in a single approach dielectrics of different nature: standard …
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
The integral equation formalism (IEF) is a recent method (the grounds have been elaborated
at the beginning of 1997) addressed to solve the electrostatic solvation problem at the QM …
at the beginning of 1997) addressed to solve the electrostatic solvation problem at the QM …
Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries
B Mennucci, J Tomasi - The Journal of chemical physics, 1997 - pubs.aip.org
In continuum solvation models the definition of a cavity that embeds the solute molecule
leads to problems related to the portion of solute's electronic charge lying outside its …
leads to problems related to the portion of solute's electronic charge lying outside its …
Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: theoretical bases, computational …
We present the full implementation of the integral equation formalism (IEF) we have recently
formulated to treat solvent effects. The method exploits a single common approach for …
formulated to treat solvent effects. The method exploits a single common approach for …
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 …