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Articles in Scholarly Journals [Incomplete List]

1. Efficient vector potential method for calculating electronic and nuclear response of infinite periodic systems to finite electric fields
   The Journal of Chemical Physics, vol. 126, no. 10, p. 104107, 2007
2. Variational calculation of static and dynamic vibrational nonlinear optical properties
   The Journal of Chemical Physics, vol. 127, no. 8, p. 084118, 2007
3. Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull p-conjugated systems
   The Journal of Chemical Physics, vol. 125, no. 2, p. 024101, 2006
4. Simulation of photoelectron spectra with anharmonicity fully included: Application to the X~ [sup 2]A[sub 2]?X~ [sup 1]A[sub 1] band of furan
   The Journal of Chemical Physics, vol. 125, no. 1, p. 014311, 2006
5. A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
   The Journal of Chemical Physics, vol. 125, no. 15, p. 154114, 2006
6. Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlation
   The Journal of Chemical Physics, vol. 125, no. 19, p. 194114, 2006
7. Calculation of Franck–Condon factors including anharmonicity: Simulation of the C[sub 2]H[sub 4]+]X~ [sup 2]B[sub 3u]?C[sub 2]H[sub 4]X~ [sup 1]A[sub g] band in the photoelectron spectrum of ethylene
   The Journal of Chemical Physics, vol. 122, no. 18, p. 184104, 2005
8. Variational calculation of vibrational linear and nonlinear optical properties
   The Journal of Chemical Physics, vol. 122, no. 20, p. 204108, 2005
9. Density-functional theory (hyper)polarizabilities of push-pull p-conjugated systems: Treatment of exact exchange and role of correlation
   The Journal of Chemical Physics, vol. 123, no. 1, p. 014319, 2005
10. Elongation method with cutoff technique for linear SCF scaling
    International Journal of Quantum Chemistry, vol. 102, no. 5, pp. 785–794, 2005
11. Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains
    Chemical Physics Letters, vol. 412, no. 1-3, pp. 217–222, 2005
12. Comment on “Physical Limits on Electronic Nonlinear Molecular Susceptibilities”
    Physical Review Letters, vol. 95, no. 10, 2005
13. Electronic polarization in quasilinear chains
    Chemical Physics Letters, vol. 396, no. 4-6, pp. 404–409, 2004
14. The Journal of Physical Chemistry A, vol. 108, no. 40, pp. 8478–8484, 2004
15. A new localization scheme for the elongation method
    The Journal of Chemical Physics, vol. 121, no. 21, p. 10385, 2004
16. A different approach for calculating Franck–Condon factors including anharmonicity
    The Journal of Chemical Physics, vol. 120, no. 2, p. 813, 2004
17. Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
    The Journal of Chemical Physics, vol. 120, no. 14, p. 6346, 2004
18. Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules
    The Journal of Chemical Physics, vol. 118, no. 2, p. 711, 2003
19. Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability
    The Journal of Chemical Physics, vol. 118, no. 2, p. 505, 2003
20. Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers
    Computers & Mathematics with Applications, vol. 45, no. 1-3, pp. 189–215, 2003
21. Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline
    Journal of Molecular Structure: THEOCHEM, vol. 633, no. 2-3, pp. 199–207, 2003
22. Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers
    Chemical Physics Letters, vol. 373, no. 5-6, pp. 539–549, 2003
23. Application of the elongation method to nonlinear optical properties: finite field approach for calculating static electric (hyper)polarizabilities
    Molecular Physics, vol. 101, no. 10, pp. 1487–1494, 2003
24. Coupled-perturbed Hartree-Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains
    International Journal of Quantum Chemistry, vol. 90, no. 2, pp. 709–718, 2002
25. Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction
    Journal of Computational Chemistry, vol. 23, no. 15, pp. 1495–1496, 2002
26. Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains
    The Journal of Chemical Physics, vol. 116, no. 9, p. 3935, 2002
27. Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties
    The Journal of Chemical Physics, vol. 116, no. 13, p. 5363, 2002
28. Vibration and two-photon absorption
    The Journal of Chemical Physics, vol. 116, no. 22, p. 9729, 2002
29. Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)[sub n], (FH)[sub n], (H[sub 2]O)[sub n], (–CNH–)[sub n], and (–CH=CH–)[sub n]
    The Journal of Chemical Physics, vol. 114, no. 17, p. 7633, 2001
30. Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties
    The Journal of Chemical Physics, vol. 115, no. 10, p. 4473, 2001
31. Crystal orbital calculation of coupled Hartree–Fock dynamic (hyper)polarizabilities for prototype p-conjugated polymers
    The Journal of Chemical Physics, vol. 115, no. 22, p. 10548, 2001
32. The Journal of Physical Chemistry A, vol. 105, no. 42, pp. 9748–9755, 2001
33. Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction
    Journal of Computational Chemistry, vol. 22, no. 16, pp. 1920–1932, 2001
34. Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties
    Journal of Computational Chemistry, vol. 21, no. 16, pp. 1572–1588, 2000
35. Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates
    International Journal of Quantum Chemistry, vol. 80, no. 3, pp. 471–479, 2000
36. Comment on “Electronic versus vibrational optical nonlinearities of push–pull polymers” by V. Chernyak, S. Tretiak and S. Mukamel
    Chemical Physics Letters, vol. 329, no. 3-4, pp. 329–330, 2000
37. The Journal of Physical Chemistry A, vol. 104, no. 20, pp. 4755–4763, 2000
38. Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
    The Journal of Chemical Physics, vol. 113, no. 13, p. 5203, 2000
39. Journal of the American Chemical Society, vol. 122, no. 33, pp. 8007–8012, 2000
40. Large vibrational nonlinear optical properties of C_{60}: A combined Hartree-Fock/density-functional approach
    Physical Review B, vol. 61, no. 19, pp. 13137–13143, 2000
41. Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
    The Journal of Chemical Physics, vol. 112, no. 2, p. 1011, 2000
42. Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree–Fock theory
    The Journal of Chemical Physics, vol. 113, no. 3, p. 1294, 2000
43. Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains
    Physical Review Letters, vol. 83, no. 4, pp. 694–697, 1999
44. Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations
    The Journal of Chemical Physics, vol. 111, no. 3, p. 875, 1999
45. Vibrational versus electronic first hyperpolarizabilities of p-conjugated organic molecules: an ab initio Hartree–Fock investigation upon the effects of the nature of the linker
    Chemical Physics, vol. 245, no. 1-3, pp. 213–226, 1999
46. A comparative study of the hyperpolarizabilities of solitonic chains
    Synthetic Metals, vol. 102, no. 1-3, pp. 1584–1584, 1999
47. Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene
    Chemical Physics Letters, vol. 305, no. 1-2, pp. 132–138, 1999
48. Calculation of the magnetic susceptibility of H2 by the distinguishable electron method
    The Journal of Chemical Physics, vol. 67, no. 4, p. 1676, 1999
49. Double harmonic vibrational second hyperpolarizabilities of polyyne chains
    Journal of Molecular Structure: THEOCHEM, vol. 425, no. 1-2, pp. 115–122, 1998
50. Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH[sub 4], CF[sub 4], and SF[sub 6]
    The Journal of Chemical Physics, vol. 108, no. 10, p. 4123, 1998
51. Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions
    The Journal of Chemical Physics, vol. 108, no. 24, p. 10008, 1998
52. Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities
    The Journal of Chemical Physics, vol. 108, no. 24, p. 10013, 1998
53. Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree–Fock calculations
    The Journal of Chemical Physics, vol. 109, no. 15, p. 6450, 1998
54. A general finite-field scheme for the calculation of frequency-dependent electronic–vibrational hyperpolarizabilities
    The Journal of Chemical Physics, vol. 109, no. 22, p. 9674, 1998
55. Relationship between static vibrational and electronic hyperpolarizabilities of p-conjugated push–pull molecules within the two-state valence-bond charge-transfer model
    The Journal of Chemical Physics, vol. 109, no. 22, p. 9987, 1998
56. Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
    The Journal of Chemical Physics, vol. 109, no. 23, p. 10489, 1998
57. Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities
    The Journal of Chemical Physics, vol. 107, no. 15, p. 5780, 1997
58. Linear and nonlinear polarizabilities of polydiacetylene and polybutatriene chains: An ab initio coupled Hartree–Fock investigation
    The Journal of Chemical Physics, vol. 107, no. 7, p. 2463, 1997
59. Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups
    The Journal of Chemical Physics, vol. 107, no. 13, p. 5076, 1997
60. Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules
    International Reviews in Physical Chemistry, vol. 16, no. 4, pp. 389–420, 1997
61. Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains
    Synthetic Metals, vol. 85, no. 1-3, pp. 1047–1050, 1997
62. The Journal of Physical Chemistry A, vol. 101, no. 17, pp. 3158–3165, 1997
63. Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains
    Chemical Physics, vol. 213, no. 1-3, pp. 217–228, 1996
64. Local quantum chemistry. Incorporation of pseudospectral methodology into the local space approximation
    Chemical Physics Letters, vol. 263, no. 1-2, pp. 313–316, 1996
65. Role of collective modes in vibrational polarizabilities and hyperpolarizabilities of polyacetylene and other quasilinear polymers
    The Journal of Chemical Physics, vol. 104, no. 11, p. 4125, 1996
66. Hartree–Fock static longitudinal (hyper)polarizability of polyyne
    The Journal of Chemical Physics, vol. 104, no. 21, p. 8586, 1996
67. Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers: Nonresonant frequency dispersion in polyacetylene
    The Journal of Chemical Physics, vol. 105, no. 1, p. 186, 1996
68. Effect of vibration on the linear and nonlinear optical properties of HF and (HF)2
    The Journal of Chemical Physics, vol. 102, no. 17, p. 6778, 1995
69. A simple method for determining approximate static and dynamic vibrational hyperpolarizabilities
    The Journal of Chemical Physics, vol. 103, no. 10, p. 4157, 1995
70. Oscillations in the energy of adsorption on metals for finite cluster models of varying size
    Surface Science, vol. 341, no. 1-2, pp. 162–171, 1995
71. Ab Initio nonlinear optical properties of polyacetylene from finite oligomer calculations
    Synthetic Metals, vol. 71, no. 1-3, pp. 1671–1674, 1995
72. Alternative electrostatic potential formalism for the polarizabilities of long finite chains of conjugated polymers
    Synthetic Metals, vol. 71, no. 1-3, pp. 1695–1696, 1995
73. Journal of Physical Chemistry, vol. 98, no. 34, pp. 8359–8370, 1994
74. Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3
    The Journal of Chemical Physics, vol. 98, no. 10, p. 8024, 1993
75. Local quantum chemistry. Implementation of the local space approximation at the ab initio Hartree–Fock level
    The Journal of Chemical Physics, vol. 99, no. 9, p. 6777, 1993
76. Linear and nonlinear polarizabilities of trans-polysilane from ab initio oligomer calculations
    The Journal of Chemical Physics, vol. 96, no. 1, p. 470, 1992
77. Compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities
    The Journal of Chemical Physics, vol. 97, no. 7, p. 5255, 1992
78. A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities
    The Journal of Chemical Physics, vol. 95, no. 4, p. 2646, 1991
79. Solitons in polyacetylene: Magnetic hyperfine constants from ab initio calculations
    The Journal of Chemical Physics, vol. 95, no. 10, p. 7698, 1991
80. Derivative self-consistent field theory within the local space approximation. I. Polymatrix formulation
    The Journal of Chemical Physics, vol. 90, no. 12, p. 7251, 1989
81. Journal of Medicinal Chemistry, vol. 32, no. 6, pp. 1217–1230, 1989
82. Ab initio versus molecular mechanics calculations for conformational energies of 2-propanol and cyclohexanol
    Journal of Physical Chemistry, vol. 92, no. 11, pp. 3046–3048, 1988
83. Comparison between local space approximation and finite cluster treatments of chemisorption on metals
    The Journal of Chemical Physics, vol. 88, no. 2, p. 1019, 1988
84. Local space approximation for treatment of impurities in polymers. Solitons in polyacetylene
    The Journal of Chemical Physics, vol. 86, no. 3, p. 1624, 1987
85. Local-space approximation for treatment of chemisorption: Application to a model transition-metal system
    Physical Review B, vol. 35, no. 15, pp. 7847–7856, 1987
86. Exchange perturbation theory for electron scattering. Elastic scattering from hydrogen atoms
    Physical Review A, vol. 21, no. 5, pp. 1443–1452, 1980
87. Journal of the American Chemical Society, vol. 102, no. 10, pp. 3377–3383, 1980
88. Journal of the American Chemical Society, vol. 100, no. 18, pp. 5717–5721, 1978
89. Journal of the American Chemical Society, vol. 99, no. 5, pp. 1305–1307, 1977
90. Twist elastic constant of a cholesteric polypeptide liquid crystal
    The Journal of Chemical Physics, vol. 60, no. 7, p. 2759, 1974
91. Journal of Physical Chemistry, vol. 71, no. 6, pp. 1960–1961, 1967