C–H activation
Transition metal-catalysed C–H activation has emerged as an increasingly powerful platform
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
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 …
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 …
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 …
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) …
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 …
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 …
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
In the half past century the development of powerful quantum mechanical methods for the
study of chemical processes involving isolated molecules has known an impressive …
study of chemical processes involving isolated molecules has known an impressive …
Geometry optimization of molecular structures in solution by the polarizable continuum model
A new implementation of analytical gradients for the polarizable continuum model is
presented, which allows Hartree‐Fock and density functional calculations taking into …
presented, which allows Hartree‐Fock and density functional calculations taking into …
Synthesis of Sulfilimines Enabled by Copper-Catalyzed S-Arylation of Sulfenamides
Q Liang, LA Wells, K Han, S Chen… - Journal of the …, 2023 - ACS Publications
Herein, an unprecedented synthetic route to sulfilimines via a copper-catalyzed Chan–Lam-
type coupling of sulfenamides is presented. A key to success in this novel transformation is …
type coupling of sulfenamides is presented. A key to success in this novel transformation is …