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
1.
Hu J, Sparrow Z, Ernst B, Mattes S, Coates G, DiStasio Jr R, et al.
J Am Chem Soc
. 2025 Mar;
PMID: 40085720
Commodity plastics such as high density polyethylene (HDPE) have become integral to society. However, the potentially long-lasting ecological impacts of these plastics have spurred researchers to search for more sustainable...
2.
Fuemmeler E, Damle A, DiStasio Jr R
J Chem Theory Comput
. 2023 Nov;
19(23):8572-8586.
PMID: 37944142
In this work, we extend the selected columns of the density matrix (SCDM) methodology [ 1463-1469]─a non-iterative and real-space procedure for generating localized occupied orbitals for condensed-phase systems─to the construction...
3.
Medrano Sandonas L, Hoja J, Ernst B, Vazquez-Mayagoitia A, DiStasio Jr R, Tkatchenko A
Chem Sci
. 2023 Oct;
14(39):10702-10717.
PMID: 37829035
The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure-property/property-property relationships (SPR/PPR) that exist across chemical compound space (CCS). In this work, we...
4.
Ko H, Calegari Andrade M, Sparrow Z, Zhang J, DiStasio Jr R
J Chem Theory Comput
. 2023 Jun;
19(13):4182-4201.
PMID: 37385014
High-throughput electronic structure calculations (often performed using density functional theory (DFT)) play a central role in screening existing and novel materials, sampling potential energy surfaces, and generating data for machine...
5.
Yang Y, Shao Y, Lu X, Yang Y, Ko H, DiStasio Jr R, et al.
J Am Chem Soc
. 2022 Aug;
144(34):15698-15708.
PMID: 35976815
Cathodic corrosion represents an enigmatic electrochemical process in which metallic electrodes corrode under sufficiently reducing potentials. Although discovered by Fritz Haber in the 19th century, only recently has progress been...
6.
Sparrow Z, Ernst B, Quady T, DiStasio Jr R
J Phys Chem Lett
. 2022 Jul;
13(30):6896-6904.
PMID: 35863751
In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): nonempirical (NE) constraint satisfaction and empirical (E) data-driven optimization. The...
7.
Yang Y, Peltier C, Zeng R, Schimmenti R, Li Q, Huang X, et al.
Chem Rev
. 2022 Feb;
122(6):6117-6321.
PMID: 35133808
Hydrogen energy-based electrochemical energy conversion technologies offer the promise of enabling a transition of the global energy landscape from fossil fuels to renewable energy. Here, we present a comprehensive review...
8.
Ko H, Santra B, DiStasio Jr R
J Chem Theory Comput
. 2021 Nov;
17(12):7789-7813.
PMID: 34775753
In the previous paper of this series [Ko, H.-Y. , , 3757-3785], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits...
9.
Sparrow Z, Ernst B, Joo P, Un Lao K, DiStasio Jr R
J Chem Phys
. 2021 Nov;
155(18):184303.
PMID: 34773949
In this work, we present NENCI-2021, a benchmark database of ∼8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To...
10.
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Epifanovsky E, Gilbert A, Feng X, Lee J, Mao Y, Mardirossian N, et al.
J Chem Phys
. 2021 Sep;
155(8):084801.
PMID: 34470363
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with...