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 …
Perspective on the current state-of-the-art of quantum computing for drug discovery applications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …
computing is a fast evolving technology that promises to completely shift the computational …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
Robust and efficient implicit solvation model for fast semiempirical methods
We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
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 …
Continuous surface charge polarizable continuum models of solvation. I. General formalism
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 …
Experimental and calculated electrochemical potentials of common organic molecules for applications to single-electron redox chemistry
Herein, we report half-peak potentials for over 180 organic substrates obtained via cyclic
voltammetry. These values are of great use in assessing the thermodynamics of an electron …
voltammetry. These values are of great use in assessing the thermodynamics of an electron …
Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers
We report a combined experimental and computational study of several ruthenium (II)
sensitizers originated from the [Ru (dcbpyH2) 2 (NCS) 2], N3, and [Ru (dcbpyH2)(tdbpy) …
sensitizers originated from the [Ru (dcbpyH2) 2 (NCS) 2], N3, and [Ru (dcbpyH2)(tdbpy) …
Solar energy-driven lignin-first approach to full utilization of lignocellulosic biomass under mild conditions
The lignin-first concept offers an opportunity to utilize the entire lignocellulosic biomass
efficiently. However, current conversion strategies rely on high-temperature hydrogenolysis …
efficiently. However, current conversion strategies rely on high-temperature hydrogenolysis …
Non‐covalent self‐assembly and covalent polymerization co‐contribute to polydopamine formation
Polydopamine is the first adhesive polymer that can functionalize surfaces made of virtually
all material chemistries. The material‐independent surface modification properties of …
all material chemistries. The material‐independent surface modification properties of …