Publications

• P. B. Balbuena, D. Altomare, L. A. Agapito, and J. M. Seminario, "Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix,” J. Phys. Chem. B, in press.

• D. S. Mainardi and P. B. Balbuena, "Hydrogen and Oxygen Adsorption on Rhn (n =1-6) Clusters” J. Phys. Chem. A., in press.

• D. S. Mainardi, S. Calvo, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena, "Dynamic Monte Carlo Simulations of O2 Adsorption and Reaction on Pt (111),” Chem. Phys. Lett., in press.

• E. J. Lamas and P. B. Balbuena, "Adsorbate effects on structure and shape of supported nanoclusters: A molecular dynamics study,” J. Phys. Chem. B, in press.

   

• S-P. Huang, D. S. Mainardi,  and P. B. Balbuena, "Structure and dynamics of graphite supported nanoclusters,” Surf. Sci., in press.

   

• Y. Wang and P. B. Balbuena, "Adsorption and 2-Dimensional Association of Lithium Alkyl Dicarbonates on the Graphite Surface through O-···Li+····p (arene) Interactions,” J. Phys. Chem. B, 107, 5503-5510, (2003). - PDF -.

   

• T. Li and P. B. Balbuena, "Oxygen Reduction on a Platinum Cluster,” Chem. Phys. Lett.,  367, 439-447, (2003). - PDF -.

   

• Y. Wang and P. B. Balbuena, "Association of Lithium Alkyl Dicarbonates through O..Li..O  Interactions,” J. Phys. Chem. A, 106, 9582-9594, (2002). - PDF -.

   

• S-P. Huang and P. B. Balbuena, "Melting of bimetallic Cu-Ni nanoclusters,” J. Phys. Chem. B, 106, 7225-7236, (2002). - PDF -

• Y. Wang and P. B. Balbuena, "Theoretical insights into the reductive decompositions of propylene carbonate and vinylene carbonate: Density functional theory studies,” J. Phys. Chem. B,  106, 4486-4495, (2002). - PDF -

• Y. Wang, S. Nakamura, K. Tasaki, and P. B. Balbuena, "Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: How does vinylene carbonate play its role as an electrolyte additive?,” J. Am. Chem. Soc., 124, 4408-4421, (2002). - PDF -

• S-P. Huang and P. B. Balbuena, "Platinum nanoclusters on graphite substrates: A molecular dynamics study,” Mol. Phys., 100, 2165-2174, (2002). - PDF -

• Y. Wang and P. B. Balbuena, "Associations of alkyl carbonates: Intermolecular CH…O interactions,” J. Phys. Chem. A, 105, 9972-9982, (2001). - PDF -

• Y. Wang, S. Nakamura, M. Ue, and P. B. Balbuena, "Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: Reduction mechanisms of ethylene carbonate,” J. Am. Chem. Soc., 123, 11708-11718, (2001). - PDF -

• T. Li, A. Wlaschin, and P. B. Balbuena, "Theoretical studies of proton transfer in water and model polymer electrolyte systems," Ind. and Eng. Chem. Res., 40, 4789-4800, (2001). - PDF -

• T. Li and P. B. Balbuena, "Computational studies of the interactions of oxygen with platinum clusters," J. Phys. Chem. B., 105, 9943-9952, (2001). - PDF -

• D. S. Mainardi and P. B. Balbuena, "Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects," Int. J. of Quantum Chem., 85, 580-591 (2001). - PDF -

• P.A. Derosa, J. M. Seminario, and P. B. Balbuena, "Properties of Small Bimetallic Ni-Cu Clusters," J. Phys. Chem. A, 105, 7917-7925 (2001).  - PDF -

• D. S. Mainardi and P. B. Balbuena, "Monte Carlo Simulations of Cu-Ni Nanoclusters: Surface Segregation Studies," Langmuir, 17, 2047-2050, (2001).
  - PDF -

• A. Marquez and P. B. Balbuena, "Molecular Dynamics study of graphite/electrolyte interfaces," J. Electrochem. Soc., 148, A624-A635, (2001). - PDF -

• T. Li and P. B. Balbuena, “Theoretical studies of the reduction of ethylene carbonate,” Chem. Phys. Lett,, 317, 422-430, (2000).  - PDF -

• L. A. F. Coelho, A. Marchut, J. V. de Oliveira, and P. B. Balbuena, “Theoretical studies of energetics and diffusion of aromatic compounds in supercritical carbon dioxide,” Ind. and Eng. Chem. Res.,39, 227-235, (2000). - PDF -

• P. A. Derosa and P. B. Balbuena, “A lattice-gas model study of lithium intercalation in graphite,” J. Electrochem. Soc., 146, 3630-3638, (1999). - PDF -

• H. Pan, J. A. Ritter and P. B. Balbuena, “Binary isosteric heats of adsorption predicted from density functional theory,” Langmuir, 15, 4570-4578, (1999).      - PDF -

• T. Li and P. B. Balbuena, “Theoretical studies of lithium perchlorate in ethylene carbonate, propylene carbonate, and their mixtures,” J. Electrochem. Soc., 146, 3613-3622, (1999). - PDF -

• P. B. Balbuena, P. A. Derosa and J. M. Seminario, “Density Functional Theory of Copper Clusters,” J. Phys. Chem B, 103, 2830-2840, (1999). - PDF -

• H. Pan, J. A. Ritter and P. B. Balbuena, “Examination of the approximations used in determining the isosteric heat of adsorption from the Clausius-Clapeyron equation,” Langmuir, 14, 6323-6327, (1998). - PDF -

• A. Marquez, A. Vargas and P. B. Balbuena, “Computational studies of lithium intercalation in model graphite in the presence of tetrahydrofuran,” J. Electrochem. Soc., 145, 3328-3334, (1998).

• H. Pan, J. A. Ritter and P. B. Balbuena ,"Isosteric Heats of Adsorption on Carbon Predicted by Density Functional Theory,”Ind. and Eng. Chem. Res.., 37,1159-1166, (1998). - PDF -

 

  

     Edited Books

 

 

 1.    P. B. Balbuena and J. M. Seminario, Eds., Molecular dynamics:

        From classical to quantum methods, Theoretical and Computational Chemistry Series,

        Volume 7, Elsevier Science Publishers, 1999,

         http://www.elsevier.com/inca/publications/store/6/2/0/0/2/0/index.htt

 

 2.    P. B. Balbuena and Y. Wang, Eds., Lithium-Ion Batteries: Solid-Electrolyte Interphase,

        Imperial College Press, <http://www.wspc.com/books/chemistry/p291.html>, in press.

 

 

                                          

                                           Technical Review

 

1. P. B. Balbuena, "An eye for the abstract," Science, 286, 430-432, 1999.

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