مقالات بحثية تمّ التفويض بإتاحتها للجميع - Narbe Mardirossianمزيد من المعلومات
عدد المقالات البحثية المتاحة للجميع في موقع ما: 18
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
التفويضات: US Department of Energy, US National Institutes of Health
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
التفويضات: US Department of Energy
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), 2016
التفويضات: US Department of Energy
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
التفويضات: US National Science Foundation, US Department of Energy, US Department of …
Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 2020
التفويضات: US National Science Foundation, US Department of Energy, Swiss National …
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
التفويضات: US Department of Energy
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), 2015
التفويضات: US Department of Energy
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), 2018
التفويضات: US Department of Energy, US National Institutes of Health
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
التفويضات: US Department of Energy
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
التفويضات: US Department of Energy
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
التفويضات: US Department of Energy, UK Engineering and Physical Sciences Research Council
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), 2017
التفويضات: US National Science Foundation, US Department of Energy
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), 2015
التفويضات: US Department of Energy, US National Institutes of Health
Lowering of the complexity of quantum chemistry methods by choice of representation
N Mardirossian, JD McClain, GK Chan
The Journal of chemical physics 148 (4), 2018
التفويضات: US National Science Foundation
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
JC Womack, N Mardirossian, M Head-Gordon, CK Skylaris
The Journal of chemical physics 145 (20), 2016
التفويضات: US Department of Energy, UK Engineering and Physical Sciences Research Council
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
التفويضات: US National Science Foundation, UK Engineering and Physical Sciences …
Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene
AO Ajala, V Voora, N Mardirossian, F Furche, F Paesani
Journal of chemical theory and computation 15 (4), 2359-2374, 2019
التفويضات: US National Science Foundation, US Department of Defense
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
التفويضات: US Department of Energy
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