Ariana Beste
Email: bestea@ornl.gov
Phone: 865-241-3160
Fax: 865-574-0680

Research Scientist I,
Computational Chemical Sciences Group,
Computer Science and Mathematics Division

Education, Professional Experience, Activities, and Honors: In September 1994, Ariana Beste received her B.S. degree in chemistry from the Philipps-Universität Marburg, Germany. During the last year of her graduate education, she specialized in computational chemistry under the supervision of Dr. Gernot Frenking, in the field of theoretical investigations of reaction mechanisms of transition metal complexes. Ariana received her M.S. in chemistry in April 1999. Also in April 1999, she received a first academic degree in computer science as a postgraduate degree. Ariana spent the next three months doing research at the Universidad de Barcelona, Spain, performing theoretical analysis of chemical bonds on surfaces. During her stay in Barcelona she was awarded a European fellowship from CESCA/CEPBA supercomputer centers. Ariana came to the USA in August of 1999 and joined the Physical Chemistry Division of the Chemistry Department at the University of Florida, where she started her research on the theoretical and computational aspects of correlated one-particle models, under the supervision of Dr. Rodney J. Bartlett. Between August 1999 and August 2002 Ariana received the Grinter fellowship from the University of Florida. In Februrary 2004 she obtained the Dow research award. From August 2004 until August 2007 Ariana acquired a postdoctoral position at the Oak Ridge National Laboratory (ORNL). Ariana continues her work in the group of Dr. Robert J. Harrison as a research scientist.

Interests and Expertise: Theoretical and computational chemistry; electronic structure; calculation of rate constants; direct computation of chemical energy differences

Relevant Publications:

  1. "Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers", A. Beste, A.C. Buchanan III, J. Org. Chem. 74(7), 2837 (2009).
  2. "Mass changes in NSTX surface layers with Li conditioning as measured by quartz microbalances.", C. H. Skinner, H. W. Kugel, A. L. Roquemore, P. S. Krstic, A. Beste, J. Nuc. Mat. 390-391, 1005 (2009).
  3. "Electron Transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains ", A. Beste, V. Meunier, and R. J. Harrison, J. Chem. Phys. 128, 154713 (2008).
  4. "Computational prediction of α/β-selectivities in the pyrolysis of oxygen substituted phenethyl phenyl ethers ", A. Beste, A.C. Buchanan III, and R. J. Harrison, J. Phys. Chem. A 112, 4982 (2008).
  5. "Adsorption and dissociation of methanol on the fully oxidized and partially reduced (111) cerium oxide surface: Dependence on the configuration of the cerium 4f electrons", A. Beste, D. R. Mullins, S. H. Overbury, and R. J. Harrison, Surface Science 602, 162 (2008).
  6. " Ab initio study of hydrogen abstraction reactions on toluene and tetralin ", A. Beste, A. C. Buchanan, P. F. Britt, B. C. Hathorn, and R. J. Harrison, J. Mol. Struct.:THEOCHEM 851, 232 (2008).
  7. "Kinetic Analysis of the pyrolysis of phenethyl phenyl ether: Computational prediction of α/β-selectivities", A. Beste, A. C. Buchanan, P. F. Britt, B. C. Hathorn, and R. J. Harrison, J. Phys. Chem. A 111, 12118 (2007).
  8. "Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies", A. Beste, R. J. Harrison, and T. Yanai, J. Chem. Phys. 125, 074101 (2006).
  9. "Correlated one-particle theory: Numerical results", A. Beste and R. J. Bartlett, J. Chem. Phys. 123, 154103 (2005).
  10. "Independent Particle Theory with Electron Correlation", A. Beste, R. J. Bartlett, J. Chem. Phys. 120, 8395 (2004).
  11. "The electronic structure of SiO3: a problematic example for coupled cluster methods", A. Beste, R. J. Bartlett, Chem. Phys. Lett. 366, 100 (2002).
  12. "Ensuring N-representability: Coleman's algorithm", A. Beste, K. Runge, R. J. Bartlett, Chem. Phys. Lett. 355, 263 (2002).
  13. "Charge decomposition analysis of the chemisorption bond", M. G. Hernandez, A. Beste, G. Frenking, F. Illas, Chem. Phys. Lett. 320, 222 (2000).
  14. "A theoretical study of the reductive elimination of CH3EH3 from cis-[Pt(CH3)(EH3)(PH3)2] (E=Si, Ge) in the presence of acetylene", A. Beste, G. Frenking, Z. Anorg. Allg. Chem. 626, 381 (2000).
  15. "The Lewis basicity of diaminocarbene - A theoretical study of donor-acceptor complexes of C(NH2)2, NH3 and CO with the Lewis acids EF3, ECl3 (E=B, Al, Ga, In), TiF4 and TiCl4", A. Beste, O. Kraemer, A. Fischer, G. Frenking, Eur. J. Inorg. Chem. 11, 2037 (1999).



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