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Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles.
Veit M, Wilkins DM, Yang Y, DiStasio RA Jr, Ceriotti M. Veit M, et al. Among authors: distasio ra jr. J Chem Phys. 2020 Jul 14;153(2):024113. doi: 10.1063/5.0009106. J Chem Phys. 2020. PMID: 32668949
Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes.
Song L, Fu N, Ernst BG, Lee WH, Frederick MO, DiStasio RA Jr, Lin S. Song L, et al. Among authors: distasio ra jr. Nat Chem. 2020 Aug;12(8):747-754. doi: 10.1038/s41557-020-0469-5. Epub 2020 Jun 29. Nat Chem. 2020. PMID: 32601407
Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases.
Ernst BG, Lao KU, Sullivan AG, DiStasio RA Jr. Ernst BG, et al. Among authors: distasio ra jr. J Phys Chem A. 2020 May 21;124(20):4128-4140. doi: 10.1021/acs.jpca.0c02766. Epub 2020 May 7. J Phys Chem A. 2020. PMID: 32227907
Oxyaapa: A Picolinate-Based Ligand with Five Oxygen Donors that Strongly Chelates Lanthanides.
Hu A, Keresztes I, MacMillan SN, Yang Y, Ding E, Zipfel WR, DiStasio RA Jr, Babich JW, Wilson JJ. Hu A, et al. Among authors: distasio ra jr. Inorg Chem. 2020 Apr 6;59(7):5116-5132. doi: 10.1021/acs.inorgchem.0c00372. Epub 2020 Mar 27. Inorg Chem. 2020. PMID: 32216281
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance.
Ko HY, Jia J, Santra B, Wu X, Car R, DiStasio RA Jr. Ko HY, et al. Among authors: distasio ra jr. J Chem Theory Comput. 2020 Jun 9;16(6):3757-3785. doi: 10.1021/acs.jctc.9b01167. Epub 2020 May 14. J Chem Theory Comput. 2020. PMID: 32045232
Competitive Adsorption as a Route to Area-Selective Deposition.
Suh T, Yang Y, Zhao P, Lao KU, Ko HY, Wong J, DiStasio RA Jr, Engstrom JR. Suh T, et al. Among authors: distasio ra jr. ACS Appl Mater Interfaces. 2020 Feb 26;12(8):9989-9999. doi: 10.1021/acsami.9b22065. Epub 2020 Feb 11. ACS Appl Mater Interfaces. 2020. PMID: 32043857
Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases.
Yang Y, Lao KU, Wilkins DM, Grisafi A, Ceriotti M, DiStasio RA Jr. Yang Y, et al. Among authors: distasio ra jr. Sci Data. 2019 Aug 19;6(1):152. doi: 10.1038/s41597-019-0157-8. Sci Data. 2019. PMID: 31427579 Free PMC article.
Reliable and practical computational description of molecular crystal polymorphs.
Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA Jr, Tkatchenko A. Hoja J, et al. Among authors: distasio ra jr. Sci Adv. 2019 Jan 11;5(1):eaau3338. doi: 10.1126/sciadv.aau3338. eCollection 2019 Jan. Sci Adv. 2019. PMID: 30746448 Free PMC article.
Accurate molecular polarizabilities with coupled cluster theory and machine learning.
Wilkins DM, Grisafi A, Yang Y, Lao KU, DiStasio RA Jr, Ceriotti M. Wilkins DM, et al. Among authors: distasio ra jr. Proc Natl Acad Sci U S A. 2019 Feb 26;116(9):3401-3406. doi: 10.1073/pnas.1816132116. Epub 2019 Feb 7. Proc Natl Acad Sci U S A. 2019. PMID: 30733292 Free PMC article.
On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions.
Lao KU, Jia J, Maitra R, DiStasio RA Jr. Lao KU, et al. Among authors: distasio ra jr. J Chem Phys. 2018 Nov 28;149(20):204303. doi: 10.1063/1.5051458. J Chem Phys. 2018. PMID: 30501247
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