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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Recent Articles
41.
Marom N, DiStasio Jr R, Atalla V, Levchenko S, Reilly A, Chelikowsky J, et al.
Angew Chem Int Ed Engl
. 2013 May;
52(26):6629-32.
PMID: 23681762
No abstract available.
42.
Tkatchenko A, Ambrosetti A, DiStasio Jr R
J Chem Phys
. 2013 Mar;
138(7):074106.
PMID: 23444996
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory calculations. However, when applied to more than two atoms, these...
43.
Tkatchenko A, DiStasio Jr R, Car R, Scheffler M
Phys Rev Lett
. 2012 Sep;
108(23):236402.
PMID: 23003978
An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method...
44.
DiStasio Jr R, Anatole von Lilienfeld O, Tkatchenko A
Proc Natl Acad Sci U S A
. 2012 Aug;
109(37):14791-5.
PMID: 22923693
Van der Waals (vdW) interactions are ubiquitous in molecules and condensed matter, and play a crucial role in determining the structure, stability, and function for a wide variety of systems....
45.
Ponder J, Wu C, Ren P, Pande V, Chodera J, Schnieders M, et al.
J Phys Chem B
. 2010 Feb;
114(8):2549-64.
PMID: 20136072
Molecular force fields have been approaching a generational transition over the past several years, moving away from well-established and well-tuned, but intrinsically limited, fixed point charge models toward more intricate...
46.
Steele R, DiStasio Jr R, Head-Gordon M, Li Y, Galli G
Phys Chem Chem Phys
. 2009 Dec;
12(1):82-96.
PMID: 20024447
The 1,4-phenylenediisocyanide (PDI) dimer serves as an intriguing case of the substituted benzene dimer, as well as a prototype system for self-assembled monolayers of organic isocyanide complexes. Structures and binding...
47.
Tkatchenko A, DiStasio Jr R, Head-Gordon M, Scheffler M
J Chem Phys
. 2009 Sep;
131(9):094106.
PMID: 19739848
We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C(n)/R(n), to...
48.
Benighaus T, DiStasio Jr R, Lochan R, Chai J, Head-Gordon M
J Phys Chem A
. 2008 Mar;
112(12):2702-12.
PMID: 18318517
The recently proposed new family of "double-hybrid" density functionals [Grimme, S. J. Chem. Phys. 2006, 124, 34108] replaces a fraction of the semi-local correlation energy by a non-local correlation energy...
49.
DiStasio Jr R, Steele R, Rhee Y, Shao Y, Head-Gordon M
J Comput Chem
. 2007 Jan;
28(5):839-56.
PMID: 17219361
We present a new algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential...
50.
Steele R, Shao Y, DiStasio Jr R, Head-Gordon M
J Phys Chem A
. 2006 Dec;
110(51):13915-22.
PMID: 17181351
Analytic gradients of dual-basis Hartree-Fock and density functional theory energies have been derived and implemented, which provide the opportunity for capturing large basis-set gradient effects at reduced cost. Suggested pairings...