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 …

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 …

Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

M Cossi, N Rega, G Scalmani… - Journal of computational …, 2003 - Wiley Online Library
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 …

Time-dependent density functional theory for molecules in liquid solutions

M Cossi, V Barone - The Journal of chemical physics, 2001 - pubs.aip.org
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 …

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

M Cossi, G Scalmani, N Rega, V Barone - The Journal of Chemical …, 2002 - pubs.aip.org
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 …

MOLCAS 7: the next generation

F Aquilante, L De Vico, N Ferré, G Ghigo… - Journal of …, 2010 - Wiley Online Library
Some of the new unique features of the MOLCAS quantum chemistry package version 7 are
presented in this report. In particular, the Cholesky decomposition method applied to some …

MOLCAS: a program package for computational chemistry

G Karlström, R Lindh, PÅ Malmqvist, BO Roos… - Computational Materials …, 2003 - Elsevier
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 …

Ab Initio Methods in First‐Row Transition Metal Chemistry

M Feldt, QM Phung - European Journal of Inorganic Chemistry, 2022 - Wiley Online Library
Molecules containing 3d transition metals (TMs) are usually associated with versatile
reactivity, partly due to their complicated electronic structures involving multiple close‐lying …

Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations

SP Ong, O Andreussi, Y Wu, N Marzari… - Chemistry of …, 2011 - ACS Publications
We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs)
formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and …

Absolute hydration free energy of the proton from first-principles electronic structure calculations

CG Zhan, DA Dixon - The Journal of Physical Chemistry A, 2001 - ACS Publications
The absolute hydration free energy of the proton, Δ G hyd298 (H+), is one of the
fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains …