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Items: 17

1.

Manipulation of Origin of Life Molecules: Recognizing Single-Molecule Conformations in β-Carotene and Chlorophyll-a/β-Carotene Clusters.

Ngo AT, Skeini T, Iancu V, Redfern PC, Curtiss LA, Hla SW.

ACS Nano. 2018 Jan 23;12(1):217-225. doi: 10.1021/acsnano.7b05841. Epub 2018 Jan 11.

PMID:
29236480
2.

An atomistically informed mesoscale model for growth and coarsening during discharge in lithium-oxygen batteries.

Welland MJ, Lau KC, Redfern PC, Liang L, Zhai D, Wolf D, Curtiss LA.

J Chem Phys. 2015 Dec 14;143(22):224113. doi: 10.1063/1.4936410.

PMID:
26671364
3.

Raman Evidence for Late Stage Disproportionation in a Li-O2 Battery.

Zhai D, Wang HH, Lau KC, Gao J, Redfern PC, Kang F, Li B, Indacochea E, Das U, Sun HH, Sun HJ, Amine K, Curtiss LA.

J Phys Chem Lett. 2014 Aug 7;5(15):2705-10. doi: 10.1021/jz501323n. Epub 2014 Jul 28.

PMID:
26277967
4.

Structure and Stability of Lithium Superoxide Clusters and Relevance to Li-O2 Batteries.

Das U, Lau KC, Redfern PC, Curtiss LA.

J Phys Chem Lett. 2014 Mar 6;5(5):813-9. doi: 10.1021/jz500084e. Epub 2014 Feb 13.

PMID:
26274072
5.

Self consistent tight binding model for dissociable water.

Lin Y, Wynveen A, Halley JW, Curtiss LA, Redfern PC.

J Chem Phys. 2012 May 7;136(17):174507. doi: 10.1063/1.4705667.

PMID:
22583249
6.

Mechanistic insights into the decomposition of fructose to hydroxy methyl furfural in neutral and acidic environments using high-level quantum chemical methods.

Assary RS, Redfern PC, Greeley J, Curtiss LA.

J Phys Chem B. 2011 Apr 21;115(15):4341-9. doi: 10.1021/jp1104278. Epub 2011 Mar 28.

PMID:
21443225
7.

Computational studies of the thermochemistry for conversion of glucose to levulinic acid.

Assary RS, Redfern PC, Hammond JR, Greeley J, Curtiss LA.

J Phys Chem B. 2010 Jul 15;114(27):9002-9. doi: 10.1021/jp101418f.

PMID:
20572641
8.

Increased silver activity for direct propylene epoxidation via subnanometer size effects.

Lei Y, Mehmood F, Lee S, Greeley J, Lee B, Seifert S, Winans RE, Elam JW, Meyer RJ, Redfern PC, Teschner D, Schlögl R, Pellin MJ, Curtiss LA, Vajda S.

Science. 2010 Apr 9;328(5975):224-8. doi: 10.1126/science.1185200.

9.

Investigation of Gaussian4 theory for transition metal thermochemistry.

Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA.

J Phys Chem A. 2009 Apr 30;113(17):5170-5. doi: 10.1021/jp809179q.

PMID:
19341257
10.

Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane.

Vajda S, Pellin MJ, Greeley JP, Marshall CL, Curtiss LA, Ballentine GA, Elam JW, Catillon-Mucherie S, Redfern PC, Mehmood F, Zapol P.

Nat Mater. 2009 Mar;8(3):213-6. doi: 10.1038/nmat2384. Epub 2009 Feb 8.

PMID:
19202544
11.

Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn.

Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA, Rassolov V.

J Chem Phys. 2008 Apr 14;128(14):144122. doi: 10.1063/1.2896084.

PMID:
18412438
12.

Gaussian-4 theory using reduced order perturbation theory.

Curtiss LA, Redfern PC, Raghavachari K.

J Chem Phys. 2007 Sep 28;127(12):124105.

PMID:
17902891
13.

Gaussian-4 theory.

Curtiss LA, Redfern PC, Raghavachari K.

J Chem Phys. 2007 Feb 28;126(8):084108.

PMID:
17343441
14.

Excited state dynamics and structures of functionalized phthalocyanines. 1. Self-regulated assembly of zinc helicenocyanine.

Chen LX, Shaw GB, Tiede DM, Zuo X, Zapol P, Redfern PC, Curtiss LA, Sooksimuang T, Mandal BK.

J Phys Chem B. 2005 Sep 8;109(35):16598-609.

PMID:
16853112
15.

Quantum chemical study of mechanisms for oxidative dehydrogenation of propane on vanadium oxide.

Redfern PC, Zapol P, Sternberg M, Adiga SP, Zygmunt SA, Curtiss LA.

J Phys Chem B. 2006 Apr 27;110(16):8363-71.

PMID:
16623521
16.

Carbon ad-dimer defects in carbon nanotubes.

Sternberg M, Curtiss LA, Gruen DM, Kedziora G, Horner DA, Redfern PC, Zapol P.

Phys Rev Lett. 2006 Feb 24;96(7):075506. Epub 2006 Feb 23.

PMID:
16606108
17.

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies.

Curtiss LA, Redfern PC, Raghavachari K.

J Chem Phys. 2005 Sep 22;123(12):124107.

PMID:
16392475

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