Atomic and molecular electron affinities: photoelectron experiments and theoretical computations
JC Rienstra-Kiracofe, GS Tschumper… - Chemical …, 2002 - ACS Publications
The energy difference between an uncharged species and its negative ion, referred to as an
electron affinity (EA), is an important property of atoms and molecules. Negative ions, or …
electron affinity (EA), is an important property of atoms and molecules. Negative ions, or …
The strength of multi-scale modeling to unveil the complexity of radical polymerization
DR D'hooge, PHM Van Steenberge… - Progress in Polymer …, 2016 - Elsevier
The strength of multi-scale modeling to support the fundamental understanding and design
of radical polymerization processes is illustrated, considering both controlled and free …
of radical polymerization processes is illustrated, considering both controlled and free …
[HTML][HTML] Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled …
In this communication, an improved perturbative triples correction (T) algorithm for domain
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
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 …
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 …
The nonlocal kernel in van der Waals density functionals as an additive correction: An extensive analysis with special emphasis on the B97M-V and ωB97M-V …
A Najibi, L Goerigk - Journal of Chemical Theory and …, 2018 - ACS Publications
The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …
gained considerable interest over the past decade. While in a strictest sense, energy …
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …
the new GMTKN30 database for general main group thermochemistry, kinetics and …
[HTML][HTML] Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
N Mardirossian, M Head-Gordon - The Journal of chemical physics, 2015 - pubs.aip.org
A meta-generalized gradient approximation density functional paired with the VV10 nonlocal
correlation functional is presented. The functional form is selected from more than 10 10 …
correlation functional is presented. The functional form is selected from more than 10 10 …
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 …
A density functional with spherical atom dispersion terms
A Austin, GA Petersson, MJ Frisch… - Journal of chemical …, 2012 - ACS Publications
A new hybrid density functional, APF, is introduced, which avoids the spurious long-range
attractive or repulsive interactions that are found in most density functional theory (DFT) …
attractive or repulsive interactions that are found in most density functional theory (DFT) …