logo

Menu:



Highlights:

June 26, 2017:
Skylight is in full production.

Apr 11, 2017:
Our paper on ArbAlign is published here.

March 13, 2017:
Dr. Temelso is named as a 2017 Foresight Fellow in Computational Chemistry.

Feb 3, 2017:
Dr. Shields gave an invited talk at UVA.

Sept 01, 2016:
MERCURY consortium was awarded an NSF-MRI grant to purchase a new computer cluster.

August 01, 2016:
After six wonderful years at Bucknell, our group has moved to Furman.

July 21-23, 2016:
Our group hosted the 15th MERCURY conference for computational chemistry at Bucknell.

March 18, 2016:
Our collaboration on tunneling in water hexamers was published in Science. See the paper, and perspective piece and video describing its significance.

July 23-25, 2015:
Our group hosted the 14th MERCURY conference for computational chemistry at Bucknell.

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

Read more...



Print

Links:

- Furman Home
- Furman Chem
- MERCURY

Temelso

Dr. Berhane Temelso

Research Scientist
Email: berhane temelso @ gmail com (any time) / temelsob @ cofc edu (starting July 2018)

EDUCATION
  • B.A. in Physics from Berea College
  • Ph.D. in Chemistry from Georgia Institute of Technology
RESEARCH INTERESTS
  • Computational characterization of hydrogen-bonded molecular clusters
  • Expanding high performance computing (HPC) uses in the sciences
  • Developing tools to study molecular clusters
  • Modeling the nucleation and growth of sulfate aerosols in the atmosphere
PUBLICATIONS
  • Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications
    B. Temelso, K. L. Klein*, J. W. Mabey*, C. Perez, B. H. Pate, Z. Kisiel, G. C. Shields.
    J Chem. Theory Comput. 14(2) 1141-1152 (2018)
    (doi: 10.1021/acs.jctc.7b00938)

  • Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation
    B. Temelso, E. F. Morrison*, D. L. Speer*, B. C. Cao*, N. Appiah-Padi*, G. Kim*, G. C. Shields.
    J Phys. Chem. A. 122, 1612-1622 (2018)
    (doi: 10.1021/acs.jpca.7b11236)
    ACS Editors' Choice for Feb 06, 2018.

  • Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene
    A. L. Steber, C. Perez, B. Temelso, G. C. Shields, A. M. Rijs, B. H. Pate, Z. Kisiel, and M. Schnell
    J Phys. Chem. Lett. 8, 5744-5750 (2017)
    (doi: 10.1021/acs.jpclett.7b02695)

  • ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm.
    B. Temelso, J. M. Mabey, T. Kubota, N. Appiah-Padi, G. C. Shields.
    J Chem. Inf. Model. 57 (5), 1045-1054 (2017)
    (doi: 10.1021/acs.jcim.6b00546)

  • Corannulene and its complex with water: A tiny cup of water
    C. Pérez,A. L. Steber, A. M. Rijs, B. Temelso, G. C. Shields, J. C. Lopez, Z. Kisiel, M. Schnel
    Phys. Chem. Chem. Phys. 19, 14214-14223 (2017)
    (doi: 10.1039/C7CP01506B)
    (Cover by Cristobal Pérez: PDF)

  • Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.
    J. O. Richardson, C. Pérez, S. Lobsiger, A. A. Reid, B. Temelso, G. C. Shields, Z. Kisiel, D. J. Wales, B. H. Pate, S. C. Althorpe
    Science 351, 1310-1313 (2016)
    (doi: 10.1126/science.aae0012)

  • 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.. 381-382, 25-32, (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. Shieids, 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)