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)

J. Jellinek and P. H. Acioli , "Computational Electron Spectroscopy - Application to Magnesium Clusters", Lecture Series on Computer and Computational Sciences (in press)

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).

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).

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)

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)

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

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)

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

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)

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

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)

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)

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)

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

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)

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)

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

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)

L. S. Costa, F. V. Prudente, P. H. Acioli , "Generalized rotating wave function for quantum Monte Carlo calculations of rovibrational levels of n-body system", Physical Review A 61, 2506 (1999)

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)

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

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

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

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)

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)

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)

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

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

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)

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