Publications & presentations

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Indexed Publications (out dated)

Lori A. Burns, Álvaro Vázquez-Mayagoitia, C. David Sherrill and Bobby G. Sumpter Approaches to Treating Non-bonding Interactions with Density Funcitional Theory: A Comparison of Specialized Functionals, DFT-D and XDM . doi:10.1063/1.3545971 SSN: 0021-9606

M.K. Shukla, Álvaro Vázquez-Mayagoitia, Scott R. Horton, Miguel Fuentes-Cabrera, Bobby G. Sumpter and Jerzy Leszczynski Interaction of Metal Cations with Pyridine and 2-Aminopyridine in the Gas Phase and in Bulk Water Solution: Theoretical Insight on Coordination Submitted

Álvaro Vázquez-Mayagoitia, Scott R. Horton, Bobby G. Sumpter, Jiří Šponer, Judit E. Šponer, and Miguel Fuentes-Cabrera On the stabilization of ribose by silicate minerals ASTROBIOLOGY DOI: 10.1089/ast.2010.0508 ISSN:1531-1074

Álvaro Vázquez-Mayagoitia, C. David Sherrill, Edoardo Apra`, and Bobby G. Sumpter An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations J. Chem. Theory Comput. 6 727 (2010). DOI: 10.1021/ct900551z ISSN 1549-9618

Judit E. Sˇponer, Álvaro Vázquez-Mayagoitia, Bobby G. Sumpter, Jerzy Leszczynski, Jiriˇ Sˇponer, Michal Otyepka, Pavel Banásˇ, and Miguel Fuentes-Cabrera* Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues Chem. Eur. J. 16 3057 (2010). DOI: 10.1002/chem.200902068 ISSN: 0947-6539

Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas, Carlos Frontana, Martín Gómez , Ignacio González, José L. Gázquez Simple charge transfer model for one electron oxidation and reduction processes: Describing reactive sites in benzocarbazolediones and gallates J. of Mol. Struct. THEOCHEM 943 59 (2009). DOI: 10.1016/j.theochem.2009.10.018 ISSN: 0166-1280

Álvaro Vázquez-Mayagoitia, Oscar Huertas, Giorgia Brancolini, Agostino Migliore, Bobby G. Sumpter, Modesto Orozco, F. Javier Luque, Rosa Di Felice, and Miguel Fuentes-Cabrera Ab initio Study of the Structural, Tautomeric, Pairing, and Electronic Properties of Seleno-Derivatives of Thymine J. Phys. Chem. B 113 14465 (2009) DOI 10.1021/jp9057077 ISSN 1520-6106

Edoardo. Apr`a, Robert. J. Harrison, William. A. Shelton, Vinod. Tipparaju and Álvaro Vázquez-Mayagoitia Computational chemistry at the petascale: are we there yet? J. of Phys: Conference Series 180, 012027 (2009) DOI 10.1088/1742-6596/180/1/012027 ISSN 1742-6588

Álvaro Vázquez-Mayagoita, Oscar Huertas, Miguel Fuentes-Cabrera, Bobby G. Sumpter, Modesto Orozco, F. Javier Luque. Ab initio study of naphtho-homologated DNA bases. J. Phys. Chem. B 112, 2179 (2008) ISSN 0065-7727

DOI 10.1021/jp9057077

Bobby G. Sumpter, Vincent Meunier, Álvaro Vázquez-Mayagoitia, Ronald K. Castellano. Investigation of the nanoscale self-assembly of donor-sigma-acceptor molecules. Int. J. Quant. Chem. 107, 2233 (2007) DOI 10.1002/qua.21411 ISSN 0020-7608 DOI 10.1002/qua.21411

Carlos Frontana, Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas, Ignacio González. Substituent effect on a family of quinones in aprotic solvents: an experimental and theoretical approach. J. Phys. Chem. A 110, 9411 (2006) DOI 10.1021/jp060836+ ISSN 1089-5639

Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, Jeffrey A. Nichols, Patricio Fuentealba, Jorge Garza. Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potential that exhibits a wrong asymptotic behavior. Chem. Phys. Lett. 419, 207 (2006). DOI 10.1016/j.cplett.2005.11.075

Poster and Oral presentations

"A Density Functional Theory approach to study weak interactions in and out of equilibrium distances: DFT-D, XDM and DHDFT" Poster Session. 2010 User Meeting

Center for Nanophase Materials Sciences. Álvaro Vázquez-Mayagoitia, Lori Burns, C. David Sherrill, and Bobby G. Sumpter.

“Evaluation of Reactive Sites by a Simple Charge Transfer Model for One Electron Oxidation and Reduction” Poster Session. Molecular Quantum Mechanics Symposium 2010 at UC Berkeley. Álvaro Vázquez-Mayagoitia, José L. Gázquez, and Jorge Garza

“Intermolecular interactions in alternative and potentially primordial DNA base pair analogs” Poster Session. Division of Computers in Chemistry. 239th Spring Meeting 2010. Judit E. Šponer, Álvaro Vázquez-Mayagoitia, Bobby G. Sumpter, Jerzy Leszczynski, Michal Otyepka, Pavel Banáš , Miguel Fuentes-Cabrera.

“Density functional methods for potential energy curves of non-bonded interactions: The XYG3 and B97-D approximations” Poster Session. Division of Physical Chemistry. 239th Spring Meeting 2010. Álvaro Vázquez-Mayagoitia, David C. Sherrill, Edoardo Aprá, Bobby G. Sumpter.

“Evaluation of frequency dependent Raman intensities of heterocyclic compounds supported on transition metal clusters” Oral presentation. Division of Physical Chemistry. 239th Spring Meeting 2010. Álvaro Vázquez-Mayagoitia, Edoardo Aprá, Bobby G. Sumpter, Robert J. Harrison.

“Ab initio study of alternative genetic systems” Poster Session. Division of Physical Chemistry. 237th Spring Meeting 2009. Judit E. Šponer, Álvaro Vázquez-Mayagoitia, Bobby G. Sumpter, Miguel Fuentes-Cabrera.

“Ab inito investigation of naphto and benzo homologated DNA bases and the effects of substituents” Division of Physical Chemistry. 237th Spring Meeting 2009. Álvaro Váquez-Mayagoitia, Oscar Huertas, Miguel Fuentes-Cabrera, Bobby G. Sumpter, Modesto Orozco, F. Javier Luque, Rosa Di Felice.

“Estudios ab initio de propiedades electrónicas y estructurales de bases nafto-homologas del DNA” Poster session. 6ta. Reunión Mexicana de Fisicoquímica Teórica 2007. Álvaro Váquez-Mayagoitia, Miguel Fuentes-Cabrera, Bobby G. Sumpter, Javier Luque.

“Global and Local electroaccepting power applied on a family of quinones” 12th. International Conference on the Applications of Density Funtional Theory in Chemistry and Physics 2007. Jorge Garza, Álvaro Váquez-Mayagoitia.

“Implementation of dynamical properties in a parallel code” Poster session. Pan American Advanced Study Institute 2007 Electronic States and Excitations on Nanostructures 2007. Álvaro Váquez-Mayagoitia.

“Weak bonded systems optimized on the potential energy surface corrected by the BSSE” Poster Session. 47th Sanibel Symposium 2007. Álvaro Váquez-Mayagoitia.

“Estudio teórico del efecto de sustituyente en una familia de quinonas” Oral presentation. 5ta. Reunión Mexicana de Fisicoquímica Teórica 2006. Álvaro Váquez-Mayagoitia, Jorge Garza, Rubicelia Vargas.

“Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior” Poster session. 10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics 2006. Jorge Garza, Álvaro Váquez-Mayagoitia, Rubicelia Vargas.

“Some new insights on the prediction of reduction potentials for substituent quinones in acetonitrile” Poster Session, 209th Biannual Meeting of Electrochemial Society 2006. Carlos Frontana, Álvaro Váquez-Mayagoitia, Jorge Garza, Rubicleia Vargas, Ignacio Gonzalez

“Superficies de energia potencial Kohn-Sham, Hartree-Fock y MP2 corregidas del BSSE” Poster session. 4ta Reunion Mexicana de Fisicoquimica Teorica 2005 Álvaro Váquez-Mayagoitia, Jorge Garza, Rubicelia Vargas.

“Efecto del solvente en oxianiones” Oral presentation. 3ta Reunion Mexicana de Fisicoquimica Teorica 2004. Álvaro Váquez-Mayagoitia, Jorge Garza, Rubicelia Vargas.

“Relación de las energías de excitación singulete-triplete con la diferencia de energia de los orbitales frontera de Kohn-Sham” Poster session. 2da Reunion Mexicana de Fisicoquimica Teorica 2004. Álvaro Váquez-Mayagoitia, Jorge Garza, Rubicelia Vargas.