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 …
Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set
A new composite density functional theory (DFT) method is presented. It is based on ωB97X-
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …
[HTML][HTML] ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
A combinatorially optimized, range-separated hybrid, meta-GGA density functional with
VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected …
VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected …
How accurate are the Minnesota density functionals for noncovalent interactions, isomerization energies, thermochemistry, and barrier heights involving molecules …
The 14 Minnesota density functionals published between the years 2005 and early 2016 are
benchmarked on a comprehensive database of 4986 data points (84 data sets) involving …
benchmarked on a comprehensive database of 4986 data points (84 data sets) involving …
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the …
A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided …
We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
Versatile room‐temperature‐phosphorescent materials prepared from N‐substituted naphthalimides: emission enhancement and chemical conjugation
Purely organic materials with room‐temperature phosphorescence (RTP) are currently
under intense investigation because of their potential applications in sensing, imaging, and …
under intense investigation because of their potential applications in sensing, imaging, and …
Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table
Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …
influence of the chemical environment on the nuclei being probed. Relativistic effects …