Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …
Electrochemically driven cross-electrophile coupling of alkyl halides
Recent research in medicinal chemistry has suggested that there is a correlation between
an increase in the fraction of sp 3 carbons—those bonded to four other atoms—in drug …
an increase in the fraction of sp 3 carbons—those bonded to four other atoms—in drug …
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the …
N Mardirossian, M Head-Gordon - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
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 …
Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries
Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …
and zero-point energies have been determined for 145 electronic model chemistries …
Minimally augmented Karlsruhe basis sets
We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe
(these basis sets are designated as the second-generation default or “def2” basis sets in the …
(these basis sets are designated as the second-generation default or “def2” basis sets in the …
Perspectives on basis sets beautiful: Seasonal plantings of diffuse basis functions
We present a perspective on the use of diffuse basis functions for electronic structure
calculations by density functional theory and wave function theory. We especially emphasize …
calculations by density functional theory and wave function theory. We especially emphasize …
Atmospheric chemistry of Criegee intermediates: Unimolecular reactions and reactions with water
Criegee intermediates are produced in the ozonolysis of unsaturated hydrocarbons in the
troposphere, and understanding their fate is a prerequisite to modeling climate-controlling …
troposphere, and understanding their fate is a prerequisite to modeling climate-controlling …
Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides
Isoprene is a substantial contributor to the global secondary organic aerosol (SOA) burden,
with implications for public health and the climate system. The mechanism by which …
with implications for public health and the climate system. The mechanism by which …
[HTML][HTML] An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2+ N2 dissociation reactions
Accurate modeling of high-temperature hypersonic flows in the atmosphere requires
consideration of collision-induced dissociation of molecular species and energy transfer …
consideration of collision-induced dissociation of molecular species and energy transfer …