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
31.
Hermann J, DiStasio Jr R, Tkatchenko A
Chem Rev
. 2017 Mar;
117(6):4714-4758.
PMID: 28272886
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials...
32.
Reilly A, Cooper R, Adjiman C, Bhattacharya S, Daniel Boese A, Brandenburg J, et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2016 Aug;
72(Pt 4):439-59.
PMID: 27484368
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride...
33.
Ambrosetti A, Ferri N, DiStasio Jr R, Tkatchenko A
Science
. 2016 Mar;
351(6278):1171-6.
PMID: 26965622
Recent experiments on noncovalent interactions at the nanoscale have challenged the basic assumptions of commonly used particle- or fragment-based models for describing van der Waals (vdW) or dispersion forces. We...
34.
Steele R, DiStasio Jr R, Head-Gordon M
J Chem Theory Comput
. 2015 Nov;
5(6):1560-72.
PMID: 26609849
Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X = D, T, Q) series of basis sets. Fidelity with single-basis results is assessed at the second-order Møller-Plesset...
35.
Ambrosetti A, Alfe D, DiStasio Jr R, Tkatchenko A
J Phys Chem Lett
. 2015 Aug;
5(5):849-55.
PMID: 26274077
Noncovalent interactions are ubiquitous in molecular and condensed-phase environments, and hence a reliable theoretical description of these fundamental interactions could pave the way toward a more complete understanding of the...
36.
Ferri N, DiStasio Jr R, Ambrosetti A, Car R, Tkatchenko A
Phys Rev Lett
. 2015 May;
114(17):176802.
PMID: 25978248
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation...
37.
Mei Y, Simmonett A, Pickard 4th F, DiStasio Jr R, Brooks B, Shao Y
J Phys Chem A
. 2015 May;
119(22):5865-82.
PMID: 25945749
In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was...
38.
DiStasio Jr R, Santra B, Li Z, Wu X, Car R
J Chem Phys
. 2014 Sep;
141(8):084502.
PMID: 25173016
In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of...
39.
Ambrosetti A, Reilly A, DiStasio Jr R, Tkatchenko A
J Chem Phys
. 2014 May;
140(18):18A508.
PMID: 24832316
An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient...
40.
DiStasio Jr R, Gobre V, Tkatchenko A
J Phys Condens Matter
. 2014 May;
26(21):213202.
PMID: 24805055
This work reviews the increasing evidence that many-body van der Waals (vdW) or dispersion interactions play a crucial role in the structure, stability and function of a wide variety of...