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March 24, 2015:
Dr. Shields received the ACS Award for Research at an Undergraduate Institution in Denver, CO.

July 24-26, 2014:
Our group hosted the 13th MERCURY conference for computational chemistry at Bucknell.

Dec 7, 2013:
Dr. Shields published a book entitled "Computational Approaches for the Prediction of pKa Values" with his collaborator Dr. Paul Seybold. Get a copy at CRC press or Amazon

July 22, 2013:
Our benchmark data on water clusters got posted at The Benchmark Energy & Geometry Database (BEGDB).

June 18, 2013:
The new MERCURY machine, Marcy arrived. See its wiki for details.

May 18, 2012:
Our collaborative work on water hexamers got published in Science




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Dr. Berhane Temelso

Research scientist
Office:310 Rooke Chemistry
Phone: (570) 577-2259


B.A. in Physics from Berea College
Ph.D. in Chemistry from Georgia Institute of Technology


Atmospheric chemistry - computational modeling of the growth of molecular clusters to aerosols

Computational biochemistry - characterization of the pharmacophore of breast cancer inhibiting peptides derived from AFP

  • The Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters.
    B. Temelso, C. R. Renner, G. C. Shields J. Chem. Theory and Comp. 11(4), 1439–1448 (2015)
    (doi: 10.1021/ct500944v)

  • Formation of deprotonated 2-imidazoline-4(5)-one product ions in the collision-induced dissociation of some serine-containing dipeptides.
    J. S. Swan, P. M. Findeis, S. Hilton, K. M. Lebold, B. Temelso, G. C. Shields Int. J. Mass Spec.. In Press, (2015)
    (doi: 10.1016/j.ijms.2015.03.005)

  • Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers.
    C. Pérez, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, B. H. Pate. Angewandte Chemie 53(52), 14368-14372 (2014)
    (doi: 10.1002/anie.201407447)

  • Hydration of the Sulfuric Acid−Methylamine Complex and Implications for Aerosol Formation.
    D. J. Bustos,* B. Temelso and G. C. Shields. J. Phys. Chem. A. 118(35), 7430-7441 (2014)
    (doi: 10.1021/jp500015t)

  • Structural Analysis of Alpha-Fetoprotein (AFP)-like Peptides with Anti- Breast-Cancer Properties.
    B. Temelso, K. A. Alser,* A. Gauthier,* A. K. Palmer* and G. C. Shields J. Phys. Chem. B 118(17), 4514-4526 (2014)
    (doi: 10.1021/jp500017b)

  • Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach.
    B. Temelso, T. Köddermann, K. N. Kirschner, K. Klein* and G. C. Shields Comp. Theor. Chem. 1021, 240-248 (2013)
    (doi: 10.1016/j.comptc.2013.07.039)

  • Broadband Fourier Transform Rotational Spectroscopy for Structure Determination: The Water Heptamer.
    C. Pérez, S. Lobsiger, N. A. Seifert, D. P. Zaleski, B. Temelso, G. C. Shields, Z. Kisiel, B. H. Pate. Chem. Phys. Lett 571, 1-15 (2013)
    (doi: 10.1016/j.cplett.2013.04.014)

  • Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy.
    C. Pérez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, B. H. Pate. Science 336, 897-901 (2012)
    (doi: 10.1126/science.1220574)

  • Computational Study of the Hydration of Sulfuric Acid Dimers: Implications for Acid Dissociation and Aerosol Formation.
    B. Temelso, T. N. Phan* and G. C. Shields. J. Phys. Chem. A. 116(39), 9745-9758 (2012)
    (doi: 10.1021/jp3054394)

  • Hydration of the Bisulfate Ion: Atmospheric Implications.
    D. E. Husar,* B. Temelso, A. Asheworth* and G. C. Shields. J. Phys. Chem. A. 116, 5151-5163 (2012)
    (doi: 10.1021/jp300717j)

  • Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications.
    B. Temelso, T. Morrell,* R. Shields,* M. Allodi,* E. Wood,* K. N. Kirschner, T. Castonguay, K. Archer* and G. C. Shields. J. Phys. Chem. A. 119, 2209-2224 (2012)
    (doi: 10.1021/jp2119026))

  • Isotopic Ratios in Titan’s Methane: Measurements and Modeling.
    C. A. Nixon, B. Temelso, S. Vinatier, N. A. Teanby, B. Bézard, R. K. Achterberg, K. E. Mandt, C. D. Sherrill, P. G. J. Irwin, D. E. Jennings, P. N. Romani, A. Coustenis, F. M. Flasar. Astrophys. J. 749, 159 (2012)
    (doi: 10.1088/0004-637X/749/2/159)

  • Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections.
    B. Temelso, K. A. Archer and G. C. Shields. J. Phys. Chem. A. 117, 12034-12046 (2011)
    (doi: 10.1021/jp2069489)

  • The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters.
    B. Temelso and G. C. Shields. J. Chem. Theory and Comp. 7, 2804-2817 (2011)
    (doi: 10.1021/ct2003308

  • Accurate Predictions of Water Cluster Formation, (H2O)n=2-10.
    R. M. Shields, B. Temelso, K. A. Archer and G. C. Shields. J. Phys. Chem. A 140. 11725-11737 (2010)
    (doi: 10.1021/jp911493b)

  • Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, And Lead-Substituted Methane and Isobutane,
    B. Temelso, C. D. Sherrill, R. C. Merkle, and R. A. Freitas, J. Phys. Chem. A 110, 8677-8688 (2007)
    (doi: 10.1021/jp071797k)

  • High-Level Ab Initio Studies of Hydrogen Abstraction From Prototype Hydrocarbon Systems,
    B. Temelso, C. D. Sherrill, R. C. Merkle, and R. A. Freitas, J. Phys. Chem. A 110, 11160-11173 (2006)
    (doi: 10.1021/jp061821e)

  • Hybrid Correlation Models Based On Active-space Partitioning: Seeking Accurate O(N5) Ab Initio Methods for Bond Breaking,
    A. D. Bochevarov, B. Temelso, and C. D. Sherrill, J. Chem. Phys. 125, 054109 (2006) (PDF Full Text)
    (doi: 10.1063/1.2222350)

  • High Accuracy Ab Initio Studies of Li6+, Li6-, and Three Isomers of Li6,
    B. Temelso and C. D. Sherrill, J. Chem. Phys. 122, 064315 (2005) (PDF Full Text)
    (doi: 10.1063/1.1846671)

  • 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,
    B. Temelso, E. F. Valeev, and C. D. Sherrill, J. Phys. Chem. A 108, 3068-3075 (2004) (Abstract)
    (doi: 10.1021/jp036933+)

  • Characterization of the Electronic States of the Phosphaethyne Cation (HCP+),
    B. Temelso, N. A. Richardson, L. Sari, Y. Yamaguchi, and H. F. Schaefer III, J. Theor. Comp. Chem. 4, 707 (2005)
    (doi: 10.1142/S0219633605001738)