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 …
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 …
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 …
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 …
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 …
MOLCAS 7: the next generation
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 …
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 …
properties of molecular systems in gas, liquid, or solid phase. It contains a number of …
Ab Initio Methods in First‐Row Transition Metal Chemistry
Molecules containing 3d transition metals (TMs) are usually associated with versatile
reactivity, partly due to their complicated electronic structures involving multiple close‐lying …
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
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 …
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
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 …
fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains …