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Berhane Temelso, Ph.D. - Publications

Affiliations: 
2007 Georgia Institute of Technology, Atlanta, GA 
Area:
quantum chemistry
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28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Odbadrakh TT, Gale AG, Ball BT, Temelso B, Shields GC. Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry. Journal of Visualized Experiments : Jove. PMID 32338653 DOI: 10.3791/60964  0.333
2018 López JC, Pérez C, Blanco S, Shubert VA, Temelso B, Shields GC, Schnell M. Water induces the same crown shapes as Li or Na in 15-crown-5 ether: a broadband rotational study. Physical Chemistry Chemical Physics : Pccp. PMID 30411741 DOI: 10.1039/C8Cp05552A  0.387
2018 Temelso B, Klein KL, Mabey JW, Pérez C, Pate BH, Kisiel Z, Shields GC. Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications. Journal of Chemical Theory and Computation. PMID 29328634 DOI: 10.1021/Acs.Jctc.7B00938  0.43
2018 Temelso B, Morrison EF, Speer DL, Cao BC, Appiah-Padi NA, Kim G, Shields GC. Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation. The Journal of Physical Chemistry. A. PMID 29303585 DOI: 10.1021/Acs.Jpca.7B11236  0.367
2017 Steber AL, Pérez C, Temelso B, Shields GC, Rijs AM, Pate BH, Kisiel Z, Schnell M. Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene. The Journal of Physical Chemistry Letters. PMID 29112436 DOI: 10.1021/Acs.Jpclett.7B02695  0.349
2017 Pérez C, Steber AL, Rijs AM, Temelso B, Shields GC, Lopez JC, Kisiel Z, Schnell M. Corannulene and its complex with water: a tiny cup of water. Physical Chemistry Chemical Physics : Pccp. PMID 28474023 DOI: 10.1039/C7Cp01506B  0.424
2017 Temelso B, Mabey JM, Kubota T, Appiah-Padi NA, Shields GC. ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm. Journal of Chemical Information and Modeling. PMID 28398732 DOI: 10.1021/Acs.Jcim.6B00546  0.327
2016 Richardson JO, Pérez C, Lobsiger S, Reid AA, Temelso B, Shields GC, Kisiel Z, Wales DJ, Pate BH, Althorpe SC. Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism. Science (New York, N.Y.). 351: 1310-3. PMID 26989250 DOI: 10.1126/Science.Aae0012  0.386
2015 Temelso B, Renner CR, Shields GC. Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters. Journal of Chemical Theory and Computation. 11: 1439-48. PMID 26574355 DOI: 10.1021/Ct500944V  0.416
2015 Swan JS, Findeis PM, Hilton S, Lebold KM, Temelso B, Shields GC. Formation of deprotonated 2-imidazoline-4(5)-one product ions in the collision-induced dissociation of some serine-containing dipeptides International Journal of Mass Spectrometry. 381: 25-32. DOI: 10.1016/J.Ijms.2015.03.005  0.323
2014 Pérez C, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH. Hydrogen bond cooperativity and the three-dimensional structures of water nonamers and decamers. Angewandte Chemie (International Ed. in English). 53: 14368-72. PMID 25348841 DOI: 10.1002/Anie.201407447  0.411
2014 Bustos DJ, Temelso B, Shields GC. Hydration of the sulfuric acid-methylamine complex and implications for aerosol formation. The Journal of Physical Chemistry. A. 118: 7430-41. PMID 24730699 DOI: 10.1021/Jp500015T  0.403
2014 Temelso B, Alser KA, Gauthier A, Palmer AK, Shields GC. Structural analysis of α-fetoprotein (AFP)-like peptides with anti-breast-cancer properties. The Journal of Physical Chemistry. B. 118: 4514-26. PMID 24702603 DOI: 10.1021/Jp500017B  0.322
2013 Pérez C, Lobsiger S, Seifert NA, Zaleski DP, Temelso B, Shields GC, Kisiel Z, Pate BH. Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer Chemical Physics Letters. 571: 1-15. DOI: 10.1016/J.Cplett.2013.04.014  0.388
2013 Temelso B, Köddermann T, Kirschner KN, Klein K, Shields GC. Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach Computational and Theoretical Chemistry. 1021: 240-248. DOI: 10.1016/J.Comptc.2013.07.039  0.472
2012 Temelso B, Phan TN, Shields GC. Computational study of the hydration of sulfuric acid dimers: implications for acid dissociation and aerosol formation. The Journal of Physical Chemistry. A. 116: 9745-58. PMID 22946751 DOI: 10.1021/Jp3054394  0.421
2012 Pérez C, Muckle MT, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH. Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy. Science (New York, N.Y.). 336: 897-901. PMID 22605772 DOI: 10.1126/Science.1220574  0.451
2012 Husar DE, Temelso B, Ashworth AL, Shields GC. Hydration of the bisulfate ion: atmospheric implications. The Journal of Physical Chemistry. A. 116: 5151-63. PMID 22489708 DOI: 10.1021/Jp300717J  0.431
2012 Temelso B, Morrell TE, Shields RM, Allodi MA, Wood EK, Kirschner KN, Castonguay TC, Archer KA, Shields GC. Quantum mechanical study of sulfuric acid hydration: atmospheric implications. The Journal of Physical Chemistry. A. 116: 2209-24. PMID 22296037 DOI: 10.1021/Jp2119026  0.457
2012 Nixon CA, Temelso B, Vinatier S, Teanby NA, Bézard B, Achterberg RK, Mandt KE, Sherrill CD, Irwin PGJ, Jennings DE, Romani PN, Coustenis A, Flasar FM. Isotopic ratios in titan's methane: Measurements and modeling Astrophysical Journal. 749. DOI: 10.1088/0004-637X/749/2/159  0.532
2011 Temelso B, Shields GC. The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters. Journal of Chemical Theory and Computation. 7: 2804-2817. PMID 26605472 DOI: 10.1021/Ct2003308  0.416
2011 Temelso B, Archer KA, Shields GC. Benchmark structures and binding energies of small water clusters with anharmonicity corrections. The Journal of Physical Chemistry. A. 115: 12034-46. PMID 21910428 DOI: 10.1021/Jp2069489  0.47
2010 Shields RM, Temelso B, Archer KA, Morrell TE, Shields GC. Accurate predictions of water cluster formation, (H₂O)(n=2-10). The Journal of Physical Chemistry. A. 114: 11725-37. PMID 20882961 DOI: 10.1021/Jp104865W  0.446
2007 Temelso B, Sherrill CD, Merkle RC, Freitas RA. Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, tin-, and lead-substituted methane and isobutane. The Journal of Physical Chemistry. A. 111: 8677-88. PMID 17696410 DOI: 10.1021/Jp071797K  0.601
2006 Temelso B, Sherrill CD, Merkle RC, Freitas RA. High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems. The Journal of Physical Chemistry. A. 110: 11160-73. PMID 16986851 DOI: 10.1021/Jp061821E  0.575
2006 Bochevarov AD, Temelso B, Sherrill CD. Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking. The Journal of Chemical Physics. 125: 054109. PMID 16942205 DOI: 10.1063/1.2222350  0.601
2005 Temelso B, Sherrill CD. High accuracy ab initio studies of Li6+, Li6-, and three isomers of Li6. The Journal of Chemical Physics. 122: 064315. PMID 15740380 DOI: 10.1063/1.1846671  0.59
2004 Temelso B, Valeev EF, Sherrill CD. A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH +, and NH Journal of Physical Chemistry A. 108: 3068-3075. DOI: 10.1021/Jp036933+  0.604
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