Robert A DiStasio Jr
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Explore the profile of Robert A DiStasio Jr including associated specialties, affiliations and a list of published articles.
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51
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Recent Articles
21.
Hoja J, Ko H, Neumann M, Car R, DiStasio Jr R, Tkatchenko A
Sci Adv
. 2019 Feb;
5(1):eaau3338.
PMID: 30746448
Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield profound insight into drug development in terms of the existence and likelihood of late-appearing polymorphs. However, the...
22.
Wilkins D, Grisafi A, Yang Y, Un Lao K, DiStasio Jr R, Ceriotti M
Proc Natl Acad Sci U S A
. 2019 Feb;
116(9):3401-3406.
PMID: 30733292
The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions,...
23.
Un Lao K, Jia J, Maitra R, DiStasio Jr R
J Chem Phys
. 2018 Dec;
149(20):204303.
PMID: 30501247
In this work, we investigate how geometric changes influence the static dipole polarizability () of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total...
24.
Yu X, Jia J, Xu S, Un Lao K, Sanford M, Ramakrishnan R, et al.
Nat Commun
. 2018 Jul;
9(1):2880.
PMID: 30038298
Converting biomass-based feedstocks into polymers not only reduces our reliance on fossil fuels, but also furnishes multiple opportunities to design biorenewable polymers with targeted properties and functionalities. Here we report...
25.
Bereau T, DiStasio Jr R, Tkatchenko A, Anatole von Lilienfeld O
J Chem Phys
. 2018 Jul;
148(24):241706.
PMID: 29960330
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning...
26.
Blood-Forsythe M, Markovich T, DiStasio Jr R, Car R, Aspuru-Guzik A
Chem Sci
. 2018 Jun;
7(3):1712-1728.
PMID: 29899903
An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety...
27.
Xie S, Tu L, Han Y, Huang L, Kang K, Un Lao K, et al.
Science
. 2018 Mar;
359(6380):1131-1136.
PMID: 29590041
Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically thin superlattices in which different transition metal dichalcogenide monolayers-despite large lattice mismatches-are repeated and laterally integrated without...
28.
Poltavsky I, DiStasio Jr R, Tkatchenko A
J Chem Phys
. 2018 Mar;
148(10):102325.
PMID: 29544321
Nuclear quantum effects (NQE), which include both zero-point motion and tunneling, exhibit quite an impressive range of influence over the equilibrium and dynamical properties of molecules and materials. In this...
29.
Chen M, Zheng L, Santra B, Ko H, DiStasio Jr R, Klein M, et al.
Nat Chem
. 2018 Mar;
10(4):413-419.
PMID: 29531374
Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two centuries of investigation, the...
30.
Gentekos D, Jia J, Tirado E, Barteau K, Smilgies D, DiStasio Jr R, et al.
J Am Chem Soc
. 2018 Mar;
140(13):4639-4648.
PMID: 29522324
We report a method for tuning the domain spacing ( D) of self-assembled block copolymer thin films of poly(styrene- block-methyl methacrylate) (PS- b-PMMA) over a large range of lamellar periods....