Publications
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N. Mardirossian and M. Head-Gordon, "ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation" J. Chem. Phys. 144 (21), 214110 (2016)
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N. Mardirossian and M. Head-Gordon, "Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V" J. Chem. Phys. 142 (7), 074111 (2015)
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N. Mardirossian and M. Head-Gordon, "ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy" Phys. Chem. Chem. Phys. 16 (21), 9904-9924 (2014)
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N. Mardirossian and M. Head-Gordon, "How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?" J. Chem. Theory Comput. 12 (9), 4303-4325 (2016)
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N. Mardirossian, J. D. McClain, G. K.-L. Chan, “Lowering of the complexity of quantum chemistry methods by choice of representation” arXiv preprint arXiv:1710.01004 (2017)
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N. Mardirossian and M. Head-Gordon, "Note: The performance of new density functionals for a recent blind test of non-covalent interactions" J. Chem. Phys. 145 (18), 186101 (2016)
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M. Riera, N. Mardirossian, P. Bajaj, A. W. Götz, and F. Paesani, "Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces" J. Chem. Phys. 147 (16), 161715 (2017)
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L. R. Pestana, N. Mardirossian, M. Head-Gordon, and T. Head-Gordon, "Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals" Chem. Sci. 8 (5), 3554-3565 (2017)
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J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon, "Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?" J. Chem. Theory Comput. 13 (5), 2043-2025 (2017)
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N. Mardirossian, L. R. Pestana, J. C. Womack, C.-K. Skylaris, T. Head-Gordon, and M. Head-Gordon, " Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals" J. Phys. Chem. Lett. 8 (1), 35-40 (2017)
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N. Mardirossian and M. Head-Gordon, "Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections" J. Chem. Phys. 140 (18), 18A527 (2014)
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A. W. Hauser, N. Mardirossian, J. A. Panetier, M. Head‐Gordon, A. T. Bell, and P. Schwerdtfeger, "Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation" Angew. Chem. Int. Ed. 53 (37), 9957-9960 (2014)
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S. Manzer, P. R. Horn, N. Mardirossian, and M. Head-Gordon, "Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm" J. Chem. Phys. 143 (2), 024113 (2015)
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Y. Mao, P. R. Horn, N. Mardirossian, T. Head-Gordon, C.-K. Skylaris, and M. Head-Gordon, "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" J. Chem. Phys. 145 (4), 044109 (2016)
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J. C. Womack, N. Mardirossian, M. Head-Gordon, and C.-K. Skylaris, "Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package" J. Chem. Phys. 145 (20), 204114 (2016)
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N. Mardirossian, J. A. Parkhill, and M. Head-Gordon, "Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests" Phys. Chem. Chem. Phys. 13 (43), 19325-19337 (2011)
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N. Mardirossian and M. Head-Gordon, "Characterizing and understanding the remarkably slow basis set convergence of several Minnesota density functionals for intermolecular interaction energies" J. Chem. Theory Comput. 9 (10), 4453-4461 (2013)