Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
Exploring nature and predicting strength of hydrogen bonds: a correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy …
This work studies the underlying nature of H‐bonds (HBs) of different types and strengths
and tries to predict binding energies (BEs) based on the properties derived from wave …
and tries to predict binding energies (BEs) based on the properties derived from wave …
Homogeneously catalyzed electroreduction of carbon dioxide—methods, mechanisms, and catalysts
R Francke, B Schille, M Roemelt - Chemical reviews, 2018 - ACS Publications
The utilization of CO2 via electrochemical reduction constitutes a promising approach
toward production of value-added chemicals or fuels using intermittent renewable energy …
toward production of value-added chemicals or fuels using intermittent renewable energy …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
Shermo: A general code for calculating molecular thermochemistry properties
T Lu, Q Chen - Computational and Theoretical Chemistry, 2021 - Elsevier
In this article, we present a stand-alone, versatile and flexible code named Shermo for
calculating various thermochemistry data. This code is compatible with various mainstream …
calculating various thermochemistry data. This code is compatible with various mainstream …
Data‐driven materials science: status, challenges, and perspectives
Data‐driven science is heralded as a new paradigm in materials science. In this field, data is
the new resource, and knowledge is extracted from materials datasets that are too big or …
the new resource, and knowledge is extracted from materials datasets that are too big or …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material
The phosphonate functionalized layered double hydroxide constructed through intercalation
reaction, and efficiently applied to capture toxicant metal ions. The characterization results …
reaction, and efficiently applied to capture toxicant metal ions. The characterization results …