[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
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 …
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
AV Marenich, CJ Cramer… - The Journal of Physical …, 2009 - ACS Publications
We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …
density of a solute molecule interacting with a continuum description of the solvent. The …
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
G Scalmani, MJ Frisch - The Journal of chemical physics, 2010 - pubs.aip.org
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 …
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
J Tomasi, B Mennucci, E Cancès - Journal of Molecular Structure …, 1999 - Elsevier
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 …
Aminoalkyl radicals as halogen-atom transfer agents for activation of alkyl and aryl halides
Organic halides are important building blocks in synthesis, but their use in (photo) redox
chemistry is limited by their low reduction potentials. Halogen-atom transfer remains the …
chemistry is limited by their low reduction potentials. Halogen-atom transfer remains the …
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
CJ Cramer, DG Truhlar - Chemical Reviews, 1999 - Citeseer
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 …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …