Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
N Mardirossian, M Head-Gordon - Molecular physics, 2017 - Taylor & Francis
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 …
Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
[HTML][HTML] ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
N Mardirossian, M Head-Gordon - The Journal of chemical physics, 2016 - pubs.aip.org
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 …
N Mardirossian, M Head-Gordon - Journal of chemical theory and …, 2016 - ACS Publications
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 …
[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 …
Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy
Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional
hydrogen-bonding network as its minimum energy structure. There are several possible low …
hydrogen-bonding network as its minimum energy structure. There are several possible low …
Regularized second-order Møller–Plesset theory: A more accurate alternative to conventional MP2 for noncovalent interactions and transition metal thermochemistry …
Second-order Møller–Plesset theory (MP2) notoriously breaks down for π-driven dispersion
interactions and dative bonds in transition metal complexes. Herein, we investigate three …
interactions and dative bonds in transition metal complexes. Herein, we investigate three …
Systematic improvement of a classical molecular model of water
We report the iAMOEBA (“inexpensive AMOEBA”) classical polarizable water model. The
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
[HTML][HTML] Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M (2) double hybrid density functional
N Mardirossian, M Head-Gordon - The Journal of chemical physics, 2018 - pubs.aip.org
A meta-generalized gradient approximation, range-separated double hybrid (DH) density
functional with VV10 non-local correlation is presented. The final 14-parameter functional …
functional with VV10 non-local correlation is presented. The final 14-parameter functional …
Revised parameters for the AMOEBA polarizable atomic multipole water model
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …