Articles in Scholarly Journals [Incomplete List]

1. Calculations of vibrational frequencies, Raman activities and degrees of depolarization for complexes involving water, methanol and ethanol
   Chemical Physics Letters, vol. 452, no. 1-3, pp. 54–58, 2008
2. Conformational behavior of different possible ways of oligoglycine formation in a solvent-free environment
   Journal of Molecular Structure: THEOCHEM, vol. 849, no. 1-3, pp. 25–32, 2008
3. Polarization and solvatochromic shift of ortho-betaine in water
   Chemical Physics, 2008
4. Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach
   The Journal of Chemical Physics, vol. 128, no. 1, p. 014506, 2008
5. Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization
   The Journal of Chemical Physics, vol. 126, no. 3, p. 034507, 2007
6. Probing supercritical water with the n-p[sup
   The Journal of Chemical Physics, vol. 126, no. 3, p. 034508, 2007
7. A Monte Carlo-quantum mechanics study of the lowest n–p* and p–p* states of uracil in water
   Physical Chemistry Chemical Physics, vol. 9, no. 35, p. 4907, 2007
8. Journal of the Brazilian Chemical Society, vol. 18, no. 1, 2007
9. An approximate many-body calculation for trapped bosons with attractive interaction
   Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 40, no. 12, pp. 2225–2239, 2007
10. Behavior of a Bose-Einstein condensate containing a large number of atoms interacting through a finite-range interatomic interaction
    Physical Review A, vol. 75, no. 4, 2007
11. On the relative abundance and interconversion of the two lowest isomers of AlP3
    Chemical Physics Letters, vol. 444, no. 4-6, pp. 247–251, 2007
12. An efficient statistically converged average configuration for solvent effects
    Chemical Physics Letters, vol. 437, no. 1-3, pp. 148–152, 2007
13. Electron binding energies of water clusters: Implications for the electronic properties of liquid water
    Chemical Physics Letters, vol. 429, no. 1-3, pp. 129–135, 2006
14. Rayleigh scattering properties of small polyglycine molecules
    Journal of Molecular Structure: THEOCHEM, vol. 760, no. 1-3, pp. 15–20, 2006
15. Theoretical electronic spectra of 2-aminopurine in vapor and in water
    International Journal of Quantum Chemistry, vol. 106, no. 13, pp. 2564–2577, 2006
16. Preface: Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry
    International Journal of Quantum Chemistry, vol. 106, no. 13, pp. 2551–2551, 2006
17. The Journal of Physical Chemistry A, vol. 110, no. 22, pp. 7253–7261, 2006
18. Reply to comment on ‘The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations’
    Chemical Physics Letters, vol. 417, no. 4-6, pp. 570–572, 2006
19. Converged electronic polarization of acetone in liquid water and the role in the n–p* transition
    Chemical Physics Letters, vol. 429, no. 1-3, pp. 119–123, 2006
20. Journal of Physical Chemistry A, vol. 110, no. 34, pp. 10303–10308, 2006
21. A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n–p[sup
    The Journal of Chemical Physics, vol. 123, no. 12, p. 124307, 2005
22. Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study
    Physical Review A, vol. 72, no. 6, 2005
23. Preface proceedings of the XII Brazilian Symposium of Theoretical Chemistry
    International Journal of Quantum Chemistry, vol. 103, no. 5, pp. 471–471, 2005
24. Theoretical investigation of hydrogen bonding in lactonitrile-water complexes
    International Journal of Quantum Chemistry, vol. 103, no. 5, pp. 654–658, 2005
25. Ab initio NMR study of the isomeric hydrogen-bonded methanol-water complexes
    International Journal of Quantum Chemistry, vol. 102, no. 5, pp. 554–564, 2005
26. Calculated infrared spectra of hydrogen-bonded methanol-water, water-methanol, and methanol-methanol complexes
    International Journal of Quantum Chemistry, vol. 104, no. 5, pp. 808–815, 2005
27. The enthalpy of the O?H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations
    Chemical Physics Letters, vol. 406, no. 4-6, pp. 300–305, 2005
28. The relative stability of the two isomers of AlP
    Chemical Physics Letters, vol. 411, no. 1-3, pp. 14–17, 2005
29. A look inside the cavity of hydrated a-cyclodextrin: A computer simulation study
    Chemical Physics Letters, vol. 413, no. 1-3, pp. 16–21, 2005
30. Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation
    Chemical Physics Letters, vol. 407, no. 1-3, pp. 13–17, 2005
31. The low-lying electronic states of the GaN molecule
    Chemical Physics Letters, vol. 413, no. 1-3, pp. 65–70, 2005
32. Relative strength of hydrogen bond interaction in alcohol?water complexes
    Chemical Physics Letters, vol. 400, no. 4-6, pp. 494–499, 2004
33. José Roberto Leite (1942–2004)
    phys. stat. sol. (a), vol. 201, no. 12, pp. 2609–2610, 2004
34. José Roberto Leite (1942–2004)
    physica status solidi (b), vol. 241, no. 12, pp. 2649–2650, 2004
35. Sequential classical-quantum description of the absorption spectrum of the hydrated electron
    Physical Review B, vol. 70, no. 21, 2004
36. Solute relaxation on the solvatochromism of ortho-betaine dyes. A sequential Monte Carlo/quantum mechanics study
    Physical Chemistry Chemical Physics, vol. 6, no. 9, p. 2088, 2004
37. Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair
    Physical Review E, vol. 69, no. 6, 2004
38. The Journal of Physical Chemistry A, vol. 108, no. 9, pp. 1601–1607, 2004
39. Can larger dipoles solvate less? solute?solvent hydrogen bond and the differential solvation of phenol and phenoxy
    Chemical Physics Letters, vol. 399, no. 4-6, pp. 534–538, 2004
40. The Journal of Physical Chemistry B, vol. 107, no. 18, pp. 4304–4310, 2003
41. Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments
    Chemical Physics Letters, vol. 369, no. 3-4, pp. 345–353, 2003
42. The Journal of Physical Chemistry A, vol. 107, no. 43, pp. 9197–9207, 2003
43. Quantifying multiple-body interaction terms in H-bonded HCN chains with many-body perturbation/coupled-cluster theories
    The Journal of Chemical Physics, vol. 118, no. 23, p. 10593, 2003
44. Rayleigh light scattering of hydrogen bonded clusters investigated by means of ab initio calculations
    Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 36, no. 2, pp. 399–408, 2003
45. Electronic changes due to thermal disorder of hydrogen bonds in liquids: Pyridine in an aqueous environment
    Physical Review E, vol. 67, no. 6, 2003
46. Theoretical absorption and emission spectra of 1H- and 2H-benzotriazole
    Physical Chemistry Chemical Physics, vol. 5, no. 22, p. 5001, 2003
47. Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments
    International Journal of Quantum Chemistry, vol. 95, no. 4-5, pp. 572–579, 2003
48. Applications of density functional theory methods in millimeter-wave spectroscopy
    International Journal of Quantum Chemistry, vol. 91, no. 4, pp. 575–585, 2003
49. Rayleigh and Raman light scattering in hydrogen-bonded acetonitrile?water
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 110, no. 6, pp. 360–366, 2003
50. The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water
    Journal of Molecular Structure: THEOCHEM, vol. 632, no. 1-3, pp. 235–246, 2003
51. Corrigendum to “An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy”[J. Mol. Struct. (Theochem) 577 (2002) 267–279]
    Journal of Molecular Structure: THEOCHEM, vol. 586, no. 1-3, p. 241, 2002
52. Quantum chemical studies of the spectroscopic properties of the E-64 protease inhibitor
    Journal of Molecular Structure THEOCHEM, vol. 585, no. 1-3, pp. 129–141, 2002
53. An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy
    Journal of Molecular Structure THEOCHEM, vol. 577, no. 2-3, pp. 267–279, 2002
54. QR-SCMEH-MO calculations on NdO and UO
    International Journal of Quantum Chemistry, vol. 90, no. 2, pp. 629–633, 2002
55. Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 108, no. 1, pp. 31–37, 2002
56. Effect of bond-length alternation on the dipole hyperpolarizability of phenol blue
    International Journal of Quantum Chemistry, vol. 87, no. 5, pp. 275–279, 2002
57. Theoretical study of the hydrogen bond interaction between methylene blue and water and possible role on energy transfer for photodynamics
    International Journal of Quantum Chemistry, vol. 90, no. 2, pp. 634–640, 2002
58. The equation of state of hard-spherocylinder fluid mixturesElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b109010k/
    Physical Chemistry Chemical Physics, vol. 4, no. 6, pp. 922–925, 2002
59. Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water
    The Journal of Chemical Physics, vol. 117, no. 4, p. 1692, 2002
60. The Journal of Physical Chemistry B, vol. 106, no. 47, pp. 12317–12322, 2002
61. Theoretical studies of hydrogen bonding in water–cyanides and in the base pair Gu–Cy
    Journal of Molecular Structure, vol. 615, no. 1-3, pp. 257–266, 2002
62. The Journal of Physical Chemistry A, vol. 105, no. 50, pp. 11260–11265, 2001
63. A Monte Carlo–quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride
    Physical Chemistry Chemical Physics, vol. 3, no. 9, pp. 1583–1587, 2001
64. Efficient estimation of second virial coefficients of fused hard-sphere molecules by an artificial neural networkElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105183k/
    Physical Chemistry Chemical Physics, vol. 3, no. 21, pp. 4762–4768, 2001
65. A Monte Carlo–quantum mechanics study of the spectroscopic properties of molecules in solution
    Journal of Molecular Structure: THEOCHEM, vol. 539, no. 1-3, pp. 171–179, 2001
66. An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water
    Chemical Physics Letters, vol. 335, no. 1-2, pp. 127–133, 2001
67. The electronic spectrum of N-methylacetamide in aqueous solution: a sequential Monte Carlo/quantum mechanical study
    Chemical Physics Letters, vol. 345, no. 1-2, pp. 171–178, 2001
68. An ab initio study of the hydrogen-bonded H2O:HCN and HCN:H2O isomers
    Chemical Physics Letters, vol. 322, no. 3-4, pp. 207–212, 2000
69. Monte Carlo-quantum mechanics study of the UV-visible spectrum of benzophenone in water
    International Journal of Quantum Chemistry, vol. 80, no. 4-5, pp. 1062–1067, 2000
70. Calculated Infrared, Raman, and Rayleigh Properties of the CO3 Molecule
    Journal of Molecular Spectroscopy, vol. 202, no. 2, pp. 281–284, 2000
71. From hydrogen bond to bulk: Solvation analysis of then-?* transition of formaldehyde in water
    International Journal of Quantum Chemistry, vol. 77, no. 1, pp. 192–198, 2000
72. Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution
    The Journal of Chemical Physics, vol. 112, no. 17, p. 7293, 2000
73. A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene
    The Journal of Chemical Physics, vol. 112, no. 22, p. 9874, 2000
74. Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the n?p[sup *] shift of formaldehyde in water
    The Journal of Chemical Physics, vol. 113, no. 20, p. 9132, 2000
75. Journal of Physics B: Atomic and Molecular Physics, vol. 14, no. 19, pp. 3537–3542, 1999
76. Journal of Physics B: Atomic and Molecular Physics, vol. 15, no. 9, pp. 1307–1317, 1999
77. Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 26, no. 22, pp. 4301–4306, 1999
78. Journal of Physics B: Atomic and Molecular Physics, vol. 17, no. 9, pp. 1711–1725, 1999
79. Semiconductor Science and Technology, vol. 5, no. 3, pp. 196–199, 1999
80. Ground state structure of C5H5 and van der Waals interaction with He and Ne
    Journal of Molecular Structure: THEOCHEM, vol. 464, no. 1-3, pp. 73–77, 1999
81. Theoretical analysis of the hydrogen bond interaction between acetone and water
    Journal of Molecular Structure: THEOCHEM, vol. 466, no. 1-3, pp. 69–75, 1999
82. Editorial
    Journal of Molecular Structure: THEOCHEM, vol. 464, no. 1-3, p. ix, 1999
83. Calculated Raman and Rayleigh properties of the CaC molecule
    Journal of Molecular Structure: THEOCHEM, vol. 489, no. 1, pp. 29–34, 1999
84. Monte Carlo study of the temperature dependence of the hydrophobic hydration of benzene
    Chemical Physics Letters, vol. 313, no. 1-2, pp. 235–240, 1999
85. Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH2
    International Journal of Quantum Chemistry, vol. 70, no. 4-5, pp. 729–736, 1998
86. Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects
    International Journal of Quantum Chemistry, vol. 66, no. 3, pp. 249–253, 1998
87. Theoretical analysis of the structure and bonding of the van der Waals cluster N2…C5H5
    Physics Letters A, vol. 241, no. 1-2, pp. 90–93, 1998
88. Calculated polarizabilities and gradients: Rayleigh and Raman scattering activities for the MgH molecule
    Journal of Molecular Structure: THEOCHEM, vol. 432, no. 1, pp. 69–74, 1998
89. Electronic and structural trends in small GaAs clusters
    Nanostructured Materials, vol. 10, no. 4, pp. 635–647, 1998
90. Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects
    International Journal of Quantum Chemistry, vol. 65, no. 5, pp. 885–891, 1997
91. Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first-row stable atomic anions
    International Journal of Quantum Chemistry, vol. 63, no. 2, pp. 459–463, 1997
92. The frequency dependence of the first dipole hyperpolarizability of dimethylaminoindoaniline
    Journal of Molecular Structure: THEOCHEM, vol. 394, no. 2-3, pp. 181–185, 1997
93. Quest for the ground state characterization of CaC
    Chemical Physics Letters, vol. 269, no. 3-4, pp. 193–198, 1997
94. Hydrophobic interaction and solvatochromic shift of benzene in water
    Chemical Physics Letters, vol. 274, no. 1-3, pp. 269–274, 1997
95. Impurity states in the narrow band-gap semiconductor n-type InSb
    Solid State Communications, vol. 99, no. 4, pp. 295–297, 1996
96. Ab initio self-consistent-field studies of the structure, energetics and bonding of small gallium arsenide clusters
    Zeitschrift für Physik D Atoms, Molecules and Clusters, vol. 33, no. 2, pp. 125–131, 1995
97. A detailed theoretical analysis of the electron correlation contribution to the static dipole hyperpolarizabilities of atomic anions: H-, C- and F-
    Journal of Molecular Structure: THEOCHEM, vol. 335, no. 1-3, pp. 45–49, 1995
98. Infrared intensity and Raman scattering activity for the SiC molecule
    Physics Letters A, vol. 187, no. 3, pp. 243–246, 1994
99. Theoretical investigation of the electronic structure and absorption spectra of carbon cluster nanotubes
    Nanostructured Materials, vol. 4, no. 1, pp. 11–18, 1994
100. Extreme electron correlation effects on the electric properties of atomic anions
     International Journal of Quantum Chemistry, vol. 52, no. S28, pp. 265–270, 1994
101. Isotropic and anisotropic static dipole polarizabilities of the first-row stable atomic anions
     Physical Review A, vol. 49, no. 5, pp. 3515–3518, 1994
102. Theoretical determination of the spectroscopic constants of CaH+
     Physical Review A, vol. 48, no. 3, pp. 2461–2463, 1993
103. Dynamic polarizabilities and Rydberg states of the argon isoelectronic sequence
     Physical Review A, vol. 48, no. 4, pp. 2686–2695, 1993
104. Dipole moment, polarizability, and their derivatives for the SiC molecule
     Physical Review A, vol. 48, no. 1, pp. 826–828, 1993
105. Influence of donor-triad molecules on the optical properties of semiconductors
     Physical Review B, vol. 48, no. 24, pp. 18261–18263, 1993
106. Role played by N and N-N impurities in type-IV semiconductors
     Physical Review B, vol. 48, no. 24, pp. 17806–17810, 1993
107. Coupled-cluster calculation of the static polarisabilities and hyperpolarisabilities of magnesium
     Physics Letters A, vol. 176, no. 1-2, pp. 105–108, 1993
108. Theoretical description of the absorption spectra of solid and liquid benzene
     Journal of Molecular Structure: THEOCHEM, vol. 287, no. 3, pp. 99–106, 1993
109. Many-body-perturbation-theory calculations of the microwave and vibrational constants of CaC
     Physical Review A, vol. 46, no. 7, pp. 4415–4417, 1992
110. Theoretical studies of the absorption spectra of polycyclic aromatic hydrocarbons
     The Astrophysical Journal, vol. 377, p. 150, 1991
111. Theoretical determination of the spectroscopic constants of the MgC molecule
     The Astrophysical Journal, vol. 367, p. L69, 1991
112. Many-body perturbation theory and coupled-cluster calculations of the ground-state structure of CO3
     Chemical Physics Letters, vol. 177, no. 1, pp. 98–102, 1991
113. Effect of three-donor cluster on infrared absorption of semiconductor systems
     Solid State Communications, vol. 75, no. 11, pp. 939–941, 1990
114. Journal of the American Chemical Society, vol. 112, no. 6, pp. 2114–2120, 1990
115. On the inter-ring separation of the lowest excited and ionized states of [2.2]paracyclophane
     Chemical Physics Letters, vol. 157, no. 4, pp. 353–358, 1989
116. The structure of HSSi+ as determined by fourth-order many-body perturbation theory
     Chemical Physics Letters, vol. 144, no. 4, pp. 362–365, 1988
117. Correlated calculations of the electron affinity of HC2
     International Journal of Quantum Chemistry, vol. 34, no. S22, pp. 199–205, 1988
118. A comparison of different many-body perturbation theory calculations of the ground state of SiS
     International Journal of Quantum Chemistry, vol. 33, no. 5, pp. 395–401, 1988
119. The dipole polarizability of Li-
     Chemical Physics Letters, vol. 147, no. 5, pp. 435–442, 1988
120. Many-body perturbation theory and polarization propagator studies of the structure, energetics and excitation spectrum of CO3
     Chemical Physics, vol. 120, no. 3, pp. 375–381, 1988
121. Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 21, no. 23, pp. 3891–3897, 1988
122. Intra-d excitations: Comparison between approaches for impurities in semiconductors
     Physical Review B, vol. 37, no. 9, pp. 4770–4773, 1988
123. Many-body studies of the structure and spectra of CO3
     International Journal of Quantum Chemistry, vol. 32, no. S21, pp. 759–760, 1987
124. A core-excited rydberg state of SiF
     Journal of Molecular Structure: THEOCHEM, vol. 139, no. 1-2, pp. 109–112, 1986
125. Many-electron treatment of the off-center substitutional O in Si
     Physical Review B, vol. 33, no. 6, pp. 4432–4435, 1986
126. Relaxation and vibration structure in the deepest ionized states of SiS
     Journal of Molecular Structure: THEOCHEM, vol. 133, no. 1-2, pp. 221–226, 1985
127. Vibrational linewidth of F1s core-hole states
     Chemical Physics Letters, vol. 120, no. 1, pp. 86–92, 1985
128. The virial theorem and the factorized wavefunction approach to perturbation theory. Application to the spherical Stark and spherical quadratic Zeeman problems in hydrogen
     Physics Letters A, vol. 106, no. 1-2, pp. 1–4, 1984
129. On the spherical quadratic Zeeman problem in hydrogen
     Physics Letters A, vol. 101, no. 7, pp. 326–330, 1984
130. Vibrational excitation of triplet core-ionized states of BeF
     Chemical Physics, vol. 87, no. 1, pp. 17–22, 1984
131. Renner spliting in the first ionized state of BeF2
     Chemical Physics Letters, vol. 101, no. 1, pp. 55–58, 1983
132. Vibrational excitation following the Sls core ionization of CS
     Chemical Physics Letters, vol. 96, no. 5, pp. 591–594, 1983
133. A comparison of theoretical models for interpreting the photoelectron spectrum of borazine
     Chemical Physics Letters, vol. 88, no. 2, pp. 185–192, 1982
134. Another approach to the spherical Stark problem in hydrogen
     Physics Letters A, vol. 88, no. 6, pp. 282–284, 1982
135. Electronic splitting between the 3B2 and 3A2 states of BeF2
     Journal of Molecular Structure: THEOCHEM, vol. 88, no. 1-2, pp. 209–211, 1982
136. Electronic states of silabenzene
     Journal of Molecular Structure: THEOCHEM, vol. 89, no. 1-2, pp. 77–81, 1982
137. Theoretical studies of photodissociation and rydbergization in the first triplet state (3s3A?2) of ammonia
     Chemical Physics Letters, vol. 70, no. 2, pp. 236–240, 1980