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Items: 21

1.

Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications.

Temelso B, Klein KL, Mabey JW, Pérez C, Pate BH, Kisiel Z, Shields GC.

J Chem Theory Comput. 2018 Feb 13;14(2):1141-1153. doi: 10.1021/acs.jctc.7b00938. Epub 2018 Feb 1.

PMID:
29328634
2.

Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.

Temelso B, Morrison EF, Speer DL, Cao BC, Appiah-Padi N, Kim G, Shields GC.

J Phys Chem A. 2018 Feb 15;122(6):1612-1622. doi: 10.1021/acs.jpca.7b11236. Epub 2018 Feb 6.

PMID:
29303585
3.

Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene.

Steber AL, Pérez C, Temelso B, Shields GC, Rijs AM, Pate BH, Kisiel Z, Schnell M.

J Phys Chem Lett. 2017 Dec 7;8(23):5744-5750. doi: 10.1021/acs.jpclett.7b02695. Epub 2017 Nov 13.

PMID:
29112436
4.

Corannulene and its complex with water: a tiny cup of water.

Pérez C, Steber AL, Rijs AM, Temelso B, Shields GC, Lopez JC, Kisiel Z, Schnell M.

Phys Chem Chem Phys. 2017 Jun 7;19(22):14214-14223. doi: 10.1039/c7cp01506b.

PMID:
28474023
5.

ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm.

Temelso B, Mabey JM, Kubota T, Appiah-Padi N, Shields GC.

J Chem Inf Model. 2017 May 22;57(5):1045-1054. doi: 10.1021/acs.jcim.6b00546. Epub 2017 May 3.

PMID:
28398732
6.

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.

Richardson JO, Pérez C, Lobsiger S, Reid AA, Temelso B, Shields GC, Kisiel Z, Wales DJ, Pate BH, Althorpe SC.

Science. 2016 Mar 18;351(6279):1310-3. doi: 10.1126/science.aae0012.

7.

Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters.

Temelso B, Renner CR, Shields GC.

J Chem Theory Comput. 2015 Apr 14;11(4):1439-48. doi: 10.1021/ct500944v.

PMID:
26574355
8.

Hydrogen bond cooperativity and the three-dimensional structures of water nonamers and decamers.

Pérez C, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH.

Angew Chem Int Ed Engl. 2014 Dec 22;53(52):14368-72. doi: 10.1002/anie.201407447. Epub 2014 Oct 27.

PMID:
25348841
9.

Hydration of the sulfuric acid-methylamine complex and implications for aerosol formation.

Bustos DJ, Temelso B, Shields GC.

J Phys Chem A. 2014 Sep 4;118(35):7430-41. doi: 10.1021/jp500015t. Epub 2014 Apr 28.

PMID:
24730699
10.

Structural analysis of α-fetoprotein (AFP)-like peptides with anti-breast-cancer properties.

Temelso B, Alser KA, Gauthier A, Palmer AK, Shields GC.

J Phys Chem B. 2014 May 1;118(17):4514-26. doi: 10.1021/jp500017b. Epub 2014 Apr 22.

PMID:
24702603
11.

Computational study of the hydration of sulfuric acid dimers: implications for acid dissociation and aerosol formation.

Temelso B, Phan TN, Shields GC.

J Phys Chem A. 2012 Oct 4;116(39):9745-58. doi: 10.1021/jp3054394. Epub 2012 Sep 25.

PMID:
22946751
12.

Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy.

Pérez C, Muckle MT, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH.

Science. 2012 May 18;336(6083):897-901. doi: 10.1126/science.1220574.

13.

Hydration of the bisulfate ion: atmospheric implications.

Husar DE, Temelso B, Ashworth AL, Shields GC.

J Phys Chem A. 2012 May 31;116(21):5151-63. doi: 10.1021/jp300717j. Epub 2012 May 18.

PMID:
22489708
14.

Quantum mechanical study of sulfuric acid hydration: atmospheric implications.

Temelso B, Morrell TE, Shields RM, Allodi MA, Wood EK, Kirschner KN, Castonguay TC, Archer KA, Shields GC.

J Phys Chem A. 2012 Mar 8;116(9):2209-24. doi: 10.1021/jp2119026. Epub 2012 Feb 22.

PMID:
22296037
15.

Benchmark structures and binding energies of small water clusters with anharmonicity corrections.

Temelso B, Archer KA, Shields GC.

J Phys Chem A. 2011 Nov 3;115(43):12034-46. doi: 10.1021/jp2069489. Epub 2011 Oct 7.

PMID:
21910428
16.

The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters.

Temelso B, Shields GC.

J Chem Theory Comput. 2011 Sep 13;7(9):2804-17. doi: 10.1021/ct2003308. Epub 2011 Aug 5.

PMID:
26605472
17.

Accurate predictions of water cluster formation, (H₂O)(n=2-10).

Shields RM, Temelso B, Archer KA, Morrell TE, Shields GC.

J Phys Chem A. 2010 Nov 4;114(43):11725-37. doi: 10.1021/jp104865w.

PMID:
20882961
18.

Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, tin-, and lead-substituted methane and isobutane.

Temelso B, Sherrill CD, Merkle RC, Freitas RA Jr.

J Phys Chem A. 2007 Sep 6;111(35):8677-88. Epub 2007 Aug 15.

PMID:
17696410
19.

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.

Temelso B, Sherrill CD, Merkle RC, Freitas RA Jr.

J Phys Chem A. 2006 Sep 28;110(38):11160-73.

PMID:
16986851
20.

Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking.

Bochevarov AD, Temelso B, Sherrill CD.

J Chem Phys. 2006 Aug 7;125(5):054109.

PMID:
16942205
21.

High accuracy ab initio studies of Li6+, Li6-, and three isomers of Li6.

Temelso B, Sherrill CD.

J Chem Phys. 2005 Feb 8;122(6):064315.

PMID:
15740380

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