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 …
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 …
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 …
Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable …
In this paper we present the theory and implementation of analytic derivatives of time-
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
Rhodium (III)-catalyzed heterocycle synthesis using an internal oxidant: improved reactivity and mechanistic studies
Directing groups that can act as internal oxidants have recently been shown to be beneficial
in metal-catalyzed heterocycle syntheses that undergo C− H functionalization. Pursuant to …
in metal-catalyzed heterocycle syntheses that undergo C− H functionalization. Pursuant to …
Aqueous solvation free energies of ions and ion− water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton
Thermochemical cycles that involve p K a, gas-phase acidities, aqueous solvation free
energies of neutral species, and gas-phase clustering free energies have been used with …
energies of neutral species, and gas-phase clustering free energies have been used with …
Quantum chemical approach of donor− π–acceptor based arylborane–arylamine macrocycles with outstanding photovoltaic properties toward high-performance …
A theoretical quantum chemical investigation of D− π–A conjugated molecules based on
arylborane–arylamine is proposed with the motive of suggesting new organic materials for …
arylborane–arylamine is proposed with the motive of suggesting new organic materials for …
Electric field–induced selective catalysis of single-molecule reaction
Oriented external electric fields (OEEFs) offer a unique chance to tune catalytic selectivity by
orienting the alignment of the electric field along the axis of the activated bond for a specific …
orienting the alignment of the electric field along the axis of the activated bond for a specific …
Absolute pKa Determinations for Substituted Phenols
The CBS-QB3 method was used to calculate the gas-phase free energy difference between
20 phenols and their respective anions, and the CPCM continuum solvation method was …
20 phenols and their respective anions, and the CPCM continuum solvation method was …