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  Publications

  1. P. H. Acioli and J. Jellinek, "Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure and Composition Effects", J. Chem. Phys. C 121, 16665-16672 (2017).

  2. P. H. Oliveira Neto, D. A. Silva Filho, L. F. Roncaratti, P. H. Acioli, and G. M. e Silva Low-Temperature Seebeck Coefficients for Polaron-Driven Thermoelectric Effect in Organic Polymers, J. Phys. Chem. A 120(27), 4923-4927 (2016)

  3. W. F. Cunha, P. H. Acioli, P. H. Oliveira Neto, R. Gargano, and G. M. e Silva Polaron Properties in Armchair Graphene Nanoribbons, J. Phys. Chem. A 120(27), 4893-4900 (2016)

  4. B. Woods and P. H. Acioli, Drag Assisted Simulated Annealing Method for Geometry Optimization of Molecules, Procedia Computer Science 51, 1878 (2015)

  5. P. H. Oliveira Neto, Demetrio A. da Silva Filho, W. F. Cunha, P. H. Acioli, and G. M. E Silva, The Limit of Exciton Diffusion in Highly Ordered -Conjugated Systems , J. Phys. Chem. C 119,19654 (2015)

  6. Paulo H. Acioli, and Sudha Srinivas, "Silver and Gold Mediated Nucleobase Bonding", Journal of Molecular Modeling 20, 2391 (2014).

  7. Paulo H. Acioli, and Sudha Srinivas, "Experiential Learning of Classical Mechanic Through Molecular Dynamics", in Proceedings of the World Conference in Physics Education 2012, Istanbul, Turkey, 2014, pp. 379-390.

  8. Paulo H. Acioli, Steve Burkland, and Sudha Srinivas, "An Exploration of the Potential Energy Surface of the seven atom silver cluster and the carbon monoxide ligand", Eur. Phys. J. D 66, 215 (2012)

  9. A. M. Maniero, Paulo H. Acioli, G. M. e Silva, and R. Gargano, "Theoretical Calculation of a new potential energy surface for the H + Li2 Reaction" Chem. Phys. Lett. 490(4-6), 123 (2010)

  10. Paulo H. Acioli, N. Ratanavade, M. R. Cline, and Sudha Srinivas, "Density functional Theory study of Ag-Cluster/CO Interactions", in ICCS 2009, Part II, Lecture Notes in Computer Science 5545, G. Allen et al., Eds., Springer-Verlag, Berlin-Heildelberg, 2009, pp. 203-210.

  11. G. M. e Silva, R. Gargano, W. B. da Silva, L. F. Roncaratti, and Paulo H. Acioli , "Quantum Monte Carlo and Genetic Algorithm Study of the Potential Energy Surface of the H5+ Molecule", Int. J. Quant. Chem. 108 (13), 2318 (2008).

  12. Paulo H. Acioli, Z. Xie, B. J. Braams, and J. M. Bowman, "Vibrational Ground State properties of H5+ and its Isotopomers from Diffusion Monte Carlo Calculations", J. Chem. Phys. 128, 104318 (2008).

  13. J. Jellinek and P. H. Acioli , "Computational Electron Spectroscopy of Gas Phase Metal Clusters", in The Chemical Physics of Solid Surfaces , Vol. 12, Clusters: From Gas Phase to Deposited, D. Woodruff (Ed) (Amsterdan, Elsevier, 2007) p. 299-326.

  14. J. Jellinek, P. H. Acioli , J. Garcia-Rodeja, W. Zheng, O. C. Thomas, and K. H. Bowen, Jr., "Mn-n Clusters: Size-Induced Transition to Half Metallicity" Phys. Rev. B 74 (15), 153401 (2006)

  15. J. Jellinek and P. H. Acioli , "Computational Electron Spectroscopy - Application to Magnesium Clusters", Lecture Series on Computer and Computational Sciences Vol. 3. G. Marouis and T. Simos, Eds. VSP, Leiden, 2005, pp. 59 to 74.

  16. J.-L. Wang, P. H. Acioli , and J. Jellinek, "Structure and Magnetism of VnBzn+1 Sandwich Clusters", J. Amer. Chem. Soc. (communications) 127 , 2812 (2005).

  17. A. M. Maniero and P. H. Acioli , "Potential energy curves of Li2 and LiH from a full configuration interaction pseudopotential procedure". Int. J. Quant. Chem. 103 , 711 (2005).

  18. F. V. Prudente, L. S. Costa, P. H. Acioli , "Guiding function and basis function optimization in correlation function quantum Monte Carlo calculations of vibrational excited states in molecules", Journal of Physical Chemistry A 108, 1305 (2004)

  19. J. Jellinek and P. H. Acioli , "Metal Cluster and Metallicity: The paradigm of Magnesium", in NATO Science Series 116, 121 (2003)

  20. P. H. Acioli , J. Jellinek, "Magnesium clusters: structural and electronic properties and the size-induced nonmetal-to-metal transition", Journal of Physical Chemistry 107 A, 1670 (2003)

  21. P. H. Acioli , J. Jellinek, "Theoretical determination of electron binding energy spectra of anionic magnesium clusters", European Physical Journal D 24, 27 (2003)

  22. W. B. Silva, E. A. Corrêa, P. H. Acioli , R. Gargano, "Quantum and classical study of vibrational states of H2+ and H3+ molecules", International Journal of Quantum Chemistry 95, 149 (2003)

  23. J. Jellinek, P. H. Acioli , "Converting Kohn-Sham eigenenergies into electron binding energies", Journal of Chemical Physics 118, 7783 (2003)

  24. J. Jellinek, P. H. Acioli , "Magnesium clusters: structural and electronic properties and the size-induced nonmetal-to-metal", Journal of Physical Chemistry 106, 10919 (2002)

  25. P. H. Acioli , J. Jellinek, "Electron binding energies of anionic magnesium clusters and the nonmetal-to-metal transition", Physical Review Letters 89, 213402 (2002)

  26. W. B. da Silva, P. H. Acioli , "Trial wave functions for the calculation of vibrational states of molecules using quantum Monte Carlo", Journal of Chemical Physics 114, 9720 (2001)

  27. G. M. e Silva, P. H. Acioli , "Dynamical effects on the competition between polarons and bipolarons in conjugated polymers", Journal of Molecular Structure (Theochem) 539, 45 (2001)

  28. C. da S. Pinheiro, P. H. Acioli , G. M. e Silva, "Logical switching with the use of bipolarons in conjugated polymers", Journal of Molecular Structure (Theochem) 539, 55 (2001)

  29. P. H. Acioli , L. S. Costa, F. V. Prudente, "Quantum Monte Carlo study of vibrational states of silanone", Chemical Physics Letters 321, 121 (2000)

  30. F. V. Prudente, L. S. Costa, P. H. Acioli , "Correlation function quantum Monte Carlo studies of rovibrational excited states in molecules", Journal of Physics B 33, 285 (2000)

  31. L. S. Costa, F. V. Prudente, P. H. Acioli , "Generalized rotating wave function for quantum Monte Carlo calculations of rovibrational levels of n-body systems", Physical Review A 61, 2506 (2000)

  32. P. H. Acioli , J. J. Soares Neto, "A quantum Monte Carlo study of vibrational states of planar acetylene", Journal of Molecular Structure (Theochem) 464, 145 (1999)

  33. G. M. e Silva, P. H. Acioli , "Dynamics of charge propagation in molecular circuits", Journal of Molecular Structure (Theochem) 464, 67 (1999)

  34. P. H. Acioli , L. S. Costa, F. V. Prudente, "Quantum Monte Carlo study of rovibrational states utilizing rotating wavefunctions: application to H2O", Journal of Chemical Physics 111, 6311 (1999)

  35. P. H. Acioli , G. Magela e Silva, "Investigating charge transport in molecular switches with neural networks", Journal of Computational Chemistry 20, 1060 (1999)

  36. F. V. Prudente, P. H. Acioli , "Quantum-Monte Carlo study of rovibrational states of molecular systems", Chemical Physics Letters 302, 249 (1999)

  37. L. S. Costa, F. V. Prudente, P. H. Acioli , J. J. Soares Neto, J. D. M. Vianna, "A study of confined quantum systems using the Woods-Saxon potential", Journal of Physics B 32, 2461 (1999)

  38. G. M. Silva, P. H. Acioli , Y. Ono, "Charge propagation on branching off conjugated polymers", Journal of the Physical Society of Japan 67, 3881 (1998)

  39. F. V. Prudente, P. H. Acioli , J. J. Soares Neto, "The fitting of potential energy surfaces using neural networks. Application to the study of vibrational levels of H3+", Journal of Chemical Physics 109, 8801 (1998)

  40. P. H. Acioli , "Review of the quantum Monte-Carlo method and their applications", Journal of Molecular Structure (Teochem), 394, 75 (1997)

  41. G. M. e Silva, P. H. Acioli , "Dynamics of charge transfer in molecular switches", Synthetic Metals 87, 249 (1997)

  42. G. M. e Silva, P. H. Acioli , A. C. Pedroza, "Estimating correlation energy of diatomic molecules and atoms with neural networks", Journal of Computational Chemistry 18, 1407 (1997)

  43. P. H. Acioli , D. M. Ceperley, "Diffusion Monte Carlo study of jellium surfaces: electronic densities and pair correlation functions", Physical Review B, 17199 (1996)

  44. P. H. Acioli , D. M. Ceperley, "The Generation of Pseudopotentials from Correlated Wave Functions, J. Chem. Phys. 100(11) , 8169 (1994)

    Last Updated: 1/7/2015 .
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