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Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa (2017) Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals. Chemical Science, 8. 3554-3565 doi:10.1039/c6sc04711d

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Reference TypeJournal (article/letter/editorial)
TitleAb initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
JournalChemical Science
AuthorsRuiz Pestana, LuisAuthor
Mardirossian, NarbeAuthor
Head-Gordon, MartinAuthor
Head-Gordon, TeresaAuthor
Year2017Volume8
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c6sc04711dSearch in ResearchGate
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Mindat Ref. ID10291281Long-form Identifiermindat:1:5:10291281:6
GUID0
Full ReferenceRuiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa (2017) Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals. Chemical Science, 8. 3554-3565 doi:10.1039/c6sc04711d
Plain TextRuiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa (2017) Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals. Chemical Science, 8. 3554-3565 doi:10.1039/c6sc04711d
In(n.d.) Chemical Science Vol. 8. Royal Society of Chemistry (RSC)

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Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C., Skylaris, Chris-Kriton, Head-Gordon, Teresa, Head-Gordon, Martin (2017) Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals. The Journal of Physical Chemistry Letters, 8 (1). 35-40 doi:10.1021/acs.jpclett.6b02527
Mardirossian, Narbe, Parkhill, John A., Head-Gordon, Martin (2011) Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests. Physical Chemistry Chemical Physics, 13 (43). 19325pp. doi:10.1039/c1cp21635j
Womack, James C., Mardirossian, Narbe, Head-Gordon, Martin, Skylaris, Chris-Kriton (2016) Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package. The Journal of Chemical Physics, 145 (20). 204114pp. doi:10.1063/1.4967960
Mardirossian, Narbe, Head-Gordon, Martin (2016) ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. The Journal of Chemical Physics, 144 (21). 214110pp. doi:10.1063/1.4952647
Mardirossian, Narbe, Head-Gordon, Martin (2015) Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V. The Journal of Chemical Physics, 142 (7). 74111pp. doi:10.1063/1.4907719
Mardirossian, Narbe, Head-Gordon, Martin (2017) Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. Molecular Physics, 115. 2315-2372 doi:10.1080/00268976.2017.1333644
Mardirossian, Narbe, Head-Gordon, Martin (2016) Note: The performance of new density functionals for a recent blind test of non-covalent interactions. The Journal of Chemical Physics, 145 (18). 186101pp. doi:10.1063/1.4967424
Mao, Yuezhi, Horn, Paul R., Mardirossian, Narbe, Head-Gordon, Teresa, Skylaris, Chris-Kriton, Head-Gordon, Martin (2016) 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. The Journal of Chemical Physics, 145 (4). 44109pp. doi:10.1063/1.4959125
Pestana, Luis Ruiz, Minnetian, Natalie, Lammers, Laura Nielsen, Head-Gordon, Teresa (2018) Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures. Chemical Science, 9. 1640-1646 doi:10.1039/c7sc03524a
Ruiz Pestana, Luis, Marsalek, Ondrej, Markland, Thomas E., Head-Gordon, Teresa (2018) The Quest for Accurate Liquid Water Properties from First Principles. The Journal of Physical Chemistry Letters, 9 (17). 5009-5016 doi:10.1021/acs.jpclett.8b02400
Mardirossian, Narbe, Head-Gordon, Martin (2014) 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. The Journal of Chemical Physics, 140 (18). 18pp. doi:10.1063/1.4868117
 
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