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 …
[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
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 …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
The method of dispersion correction as an add-on to standard Kohn–Sham density
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
Eliminating nonradiative decay in Cu (I) emitters:> 99% quantum efficiency and microsecond lifetime
Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …
important role in photocatalysis and energy conversion applications as well as organic light …
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …
biomolecules, molecular crystals, and many other systems. However, an accurate …
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry …
We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
Stabilizing and modulating color by copigmentation: Insights from theory and experiment
Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
Minimally empirical double-hybrid functionals trained against the GMTKN55 database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
We present a family of minimally empirical double-hybrid DFT functionals parametrized
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
against the very large and diverse GMTKN55 benchmark. The very recently proposed …