Articles with public access mandates - Robert A. DiStasio Jr.Learn more
Not available anywhere: 2
Non-covalent interactions with dual-basis methods: Pairings for augmented basis sets
RP Steele, RA DiStasio Jr, M Head-Gordon
Journal of Chemical Theory and Computation 5 (6), 1560-1572, 2009
Mandates: US National Institutes of Health
Attracting Opposites: Promiscuous Ion− π Binding in the Nucleobases
BG Ernst, KU Lao, AG Sullivan, RA DiStasio Jr
The Journal of Physical Chemistry A 124 (20), 4128-4140, 2020
Mandates: US Department of Energy
Available somewhere: 54
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
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
Mandates: US Department of Energy, US National Institutes of Health
Current status of the AMOEBA polarizable force field
JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ...
The journal of physical chemistry B 114 (8), 2549-2564, 2010
Mandates: US National Institutes of Health
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
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Long-range correlation energy calculated from coupled atomic response functions
A Ambrosetti, AM Reilly, RA DiStasio, A Tkatchenko
The Journal of chemical physics 140 (18), 2014
Mandates: European Commission
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
Mandates: US National Science Foundation, US Department of Energy, German Research …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
J Hermann, RA DiStasio Jr, A Tkatchenko
Chemical Reviews 117 (6), 4714-4758, 2017
Mandates: US National Science Foundation, US Department of Energy, German Research …
Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain
S Xie, L Tu, Y Han, L Huang, K Kang, KU Lao, P Poddar, C Park, ...
Science 359 (6380), 1131-1136, 2018
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Y Yang, CR Peltier, R Zeng, R Schimmenti, Q Li, X Huang, Z Yan, G Potsi, ...
Chemical Reviews 122 (6), 6117-6321, 2022
Mandates: US National Science Foundation, US Department of Energy, US National …
Wavelike charge density fluctuations and van der Waals interactions at the nanoscale
A Ambrosetti, N Ferri, RA DiStasio Jr, A Tkatchenko
Science 351 (6278), 1171-1176, 2016
Mandates: US Department of Energy, US National Institutes of Health, German Research …
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu
Nature chemistry 10 (4), 413-419, 2018
Mandates: US National Science Foundation, US Department of Energy
Many-body van der Waals interactions in molecules and condensed matter
RA DiStasio, VV Gobre, A Tkatchenko
Journal of Physics: Condensed Matter 26 (21), 213202, 2014
Mandates: European Commission
Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes
L Song, N Fu, BG Ernst, WH Lee, MO Frederick, RA DiStasio Jr, S Lin
Nature chemistry 12 (8), 747-754, 2020
Mandates: US National Science Foundation, US Department of Energy, US National …
Accurate molecular polarizabilities with coupled cluster theory and machine learning
DM Wilkins, A Grisafi, Y Yang, KU Lao, RA DiStasio Jr, M Ceriotti
Proceedings of the National Academy of Sciences 116 (9), 3401-3406, 2019
Mandates: US Department of Energy, European Commission
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
T Bereau, RA DiStasio, A Tkatchenko, OA Von Lilienfeld
The Journal of chemical physics 148 (24), 2018
Mandates: US National Science Foundation, Swiss National Science Foundation, German …
Hard numbers for large molecules: Toward exact energetics for supramolecular systems
A Ambrosetti, D Alfe, RA DiStasio Jr, A Tkatchenko
The journal of physical chemistry letters 5 (5), 849-855, 2014
Mandates: UK Engineering and Physical Sciences Research Council, European Commission
Reliable and practical computational description of molecular crystal polymorphs
J Hoja, HY Ko, MA Neumann, R Car, RA DiStasio Jr, A Tkatchenko
Science Advances 5 (1), eaau3338, 2019
Mandates: US Department of Energy, German Research Foundation, European Commission
Local structure analysis in ab initio liquid water
B Santra, RA DiStasio Jr, F Martelli, R Car
Molecular Physics 113 (17-18), 2829-2841, 2015
Mandates: US Department of Energy
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