Narbe Mardirossian
TitleCited byYear
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
11182015
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
2292017
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
N Mardirossian, M Head-Gordon
Physical Chemistry Chemical Physics 16 (21), 9904-9924, 2014
1922014
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 142 (7), 074111, 2015
1292015
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 144 (21), 214110, 2016
1182016
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of …
N Mardirossian, M Head-Gordon
Journal of Chemical Theory and Computation 12 (9), 4303-4325, 2016
1092016
Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests
N Mardirossian, JA Parkhill, M Head-Gordon
Physical Chemistry Chemical Physics 13 (43), 19325-19337, 2011
742011
The Performance of Density Functionals for Sulfate–Water Clusters
N Mardirossian, DS Lambrecht, L McCaslin, SS Xantheas, ...
Journal of Chemical Theory and Computation 9 (3), 1368-1380, 2013
662013
Characterizing and understanding the remarkably slow basis set convergence of several Minnesota density functionals for intermolecular interaction energies
N Mardirossian, M Head-Gordon
Journal of Chemical Theory and Computation 9 (10), 4453-4461, 2013
582013
Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and …
N Mardirossian, M Head-Gordon
The Journal of Chemical Physics 140 (18), 18A527, 2014
392014
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
S Manzer, PR Horn, N Mardirossian, M Head-Gordon
The Journal of Chemical Physics 143 (2), 024113, 2015
252015
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
J Witte, N Mardirossian, JB Neaton, M Head-Gordon
Journal of Chemical Theory and Computation 13 (5), 2043-2052, 2017
222017
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
LR Pestana, N Mardirossian, M Head-Gordon, T Head-Gordon
Chemical Science 8 (5), 3554-3565, 2017
222017
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
M Riera, N Mardirossian, P Bajaj, AW Götz, F Paesani
The Journal of Chemical Physics 147 (16), 161715, 2017
212017
Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation
AW Hauser, N Mardirossian, JA Panetier, M Head‐Gordon, AT Bell, ...
Angewandte Chemie International Edition 53 (37), 9957-9960, 2014
212014
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 148 (24), 241736, 2018
182018
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
N Mardirossian, L Ruiz Pestana, JC Womack, CK Skylaris, ...
The Journal of Physical Chemistry Letters 8 (1), 35-40, 2017
182017
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
Y Mao, PR Horn, N Mardirossian, T Head-Gordon, CK Skylaris, ...
The Journal of Chemical Physics 145 (4), 044109, 2016
102016
Note: The performance of new density functionals for a recent blind test of non-covalent interactions
N Mardirossian, M Head-Gordon
The Journal of Chemical Physics 145 (18), 186101, 2016
92016
Lowering of the complexity of quantum chemistry methods by choice of representation
N Mardirossian, JD McClain, GKL Chan
The Journal of Chemical Physics 148 (4), 044106, 2018
72018
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Articles 1–20