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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2052
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Recent Articles
11.
You W, Ganley J, Ernst B, Peltier C, Ko H, DiStasio Jr R, et al.
Chem Sci
. 2021 Jun;
12(11):3898-3910.
PMID: 34163659
Alkaline anion exchange membranes (AAEMs) with high hydroxide conductivity and good alkaline stability are essential for the development of anion exchange membrane fuel cells to generate clean energy by converting...
12.
Un Lao K, Yang Y, DiStasio Jr R
Phys Chem Chem Phys
. 2021 Mar;
23(10):5773-5779.
PMID: 33666598
In this work, we used finite-field derivative techniques and density functional theory (DFT) to compute the static isotropic polarizability series (αl with l = 1, 2, 3) for the C60-C84...
13.
Hoja J, Medrano Sandonas L, Ernst B, Vazquez-Mayagoitia A, DiStasio Jr R, Tkatchenko A
Sci Data
. 2021 Feb;
8(1):43.
PMID: 33531509
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S,...
14.
Veit M, Wilkins D, Yang Y, DiStasio Jr R, Ceriotti M
J Chem Phys
. 2020 Jul;
153(2):024113.
PMID: 32668949
The molecular dipole moment (μ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore,...
15.
Song L, Fu N, Ernst B, Lee W, Frederick M, DiStasio Jr R, et al.
Nat Chem
. 2020 Jul;
12(8):747-754.
PMID: 32601407
Chiral nitriles and their derivatives are prevalent in pharmaceuticals and bioactive compounds. Enantioselective alkene hydrocyanation represents a convenient and efficient approach for synthesizing these molecules. However, a generally applicable method...
16.
Ernst B, Un Lao K, Sullivan A, DiStasio Jr R
J Phys Chem A
. 2020 Apr;
124(20):4128-4140.
PMID: 32227907
Ion-π interactions between the face of a molecular π-system and a cation or anion are among the strongest noncovalent interactions known, with applications throughout biochemistry and structural biology, molecular recognition...
17.
Hu A, Keresztes I, MacMillan S, Yang Y, Ding E, Zipfel W, et al.
Inorg Chem
. 2020 Mar;
59(7):5116-5132.
PMID: 32216281
Coordination compounds of the lanthanide ions (Ln) have important applications in medicine due to their photophysical, magnetic, and nuclear properties. To effectively use the Ln ions for these applications, chelators...
18.
Ko H, Jia J, Santra B, Wu X, Car R, DiStasio Jr R
J Chem Theory Comput
. 2020 Feb;
16(6):3757-3785.
PMID: 32045232
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of...
19.
Suh T, Yang Y, Zhao P, Un Lao K, Ko H, Wong J, et al.
ACS Appl Mater Interfaces
. 2020 Feb;
12(8):9989-9999.
PMID: 32043857
In this work, we have explored the use of a third species during chemical vapor deposition (CVD) to direct thin-film growth to occur exclusively on one surface in the presence...
20.
Yang Y, Un Lao K, Wilkins D, Grisafi A, Ceriotti M, DiStasio Jr R
Sci Data
. 2019 Aug;
6(1):152.
PMID: 31427579
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response...