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Articles in Scholarly Journals [Incomplete List]

1. Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods
   The Journal of Chemical Physics, vol. 128, no. 2, p. 024102, 2008
2. Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with t1 correlation
   Theoretical Chemistry Accounts, vol. 118, no. 3, pp. 693–707, 2007
3. A reparametrization of a meta-GGA exchange-correlation functional with improved descriptions of van der Waals interactions
   Chemical Physics Letters, vol. 436, no. 4-6, pp. 394–399, 2007
4. Studying genetic regulatory networks at the molecular level: Delayed reaction stochastic models
   Journal of Theoretical Biology, vol. 246, no. 4, pp. 725–745, 2007
5. Annick Leray-Goursot
   Journal of Molecular Structure: THEOCHEM, vol. 762, no. 1-3, pp. vi–viii, 2006
6. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared withab initio quantum mechanics calculations
   Journal of Computational Chemistry, vol. 28, no. 2, pp. 555–569, 2006
7. Dissociation, solvation, and dynamics of HBr in small water clusters
   Theoretical Chemistry Accounts, vol. 114, no. 1-3, pp. 115–123, 2005
8. Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallelab initio HF/MP2, DFT, and polarizable molecular mechanics study
   Journal of Computational Chemistry, vol. 25, no. 6, pp. 823–834, 2004
9. A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft
   Journal of Computational Chemistry, vol. 24, no. 9, pp. 1110–1119, 2003
10. DFT study of hyperconjugation effects on the charge distribution in pyrogallol
    Journal of Molecular Structure: THEOCHEM, vol. 663, no. 1-3, pp. 59–71, 2003
11. Chemical nature of point defects at the (VO)2P2O7(1 0 0) surface
    Surface Science, vol. 538, no. 3, pp. 160–170, 2003
12. QM/MM calculations of EPR hyperfine coupling constants in blue copper proteins
    Journal of Molecular Structure: THEOCHEM, vol. 632, no. 1-3, pp. 287–295, 2003
13. The Journal of Physical Chemistry A, vol. 107, no. 20, pp. 4136–4140, 2003
14. The Journal of Physical Chemistry A, vol. 107, no. 46, pp. 9924–9930, 2003
15. Negative ion photoelectron spectra simulation of V[sub 3]O from a density functional study
    The Journal of Chemical Physics, vol. 118, no. 11, p. 4913, 2003
16. NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the “Loc.3” approximation
    The Journal of Chemical Physics, vol. 118, no. 15, p. 6758, 2003
17. An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution
    The Journal of Chemical Physics, vol. 119, no. 21, p. 11285, 2003
18. Kohn–Sham density-functional study of the adsorption of acetylene and vinylidene on iron clusters, Fe[sub n]/Fe[sub n][sup +] (n=1–4)
    The Journal of Chemical Physics, vol. 119, no. 23, p. 12279, 2003
19. Kohn–Sham density-functional study of the formation of benzene from acetylene on iron clusters, Fe/Fe[sub n][sup +]?(n=1–4)
    The Journal of Chemical Physics, vol. 119, no. 23, p. 12291, 2003
20. Solvation of formic acid and proton transfer in hydrated clusters
    The Journal of Chemical Physics, vol. 116, no. 14, p. 6028, 2002
21. Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction
    The Journal of Chemical Physics, vol. 116, no. 19, p. 8276, 2002
22. Kohn-Sham density-functional study of low-lying states of the iron clusters Fe_{n}^{+}/Fe_{n}/Fe_{n}^{-} (n=1–4)
    Physical Review B, vol. 66, no. 15, 2002
23. Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same
    Journal of Electron Spectroscopy and Related Phenomena, vol. 123, no. 2-3, pp. 345–363, 2002
24. Changes of local electronic structure of perfect (VO)2P2O7(1 0 0) surface in response to oxygen vacancy formation: effect of electron trapping
    Surface Science, vol. 513, no. 2, pp. 367–380, 2002
25. Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: ?Loc.3? approximation
    International Journal of Quantum Chemistry, vol. 91, no. 2, pp. 67–83, 2002
26. Origin of the high basicity of 2,7-dimethoxy-1,8-bis(dimethylamino)naphthalene: implications for enzyme catalysis
    Journal of Molecular Structure: THEOCHEM, vol. 547, no. 1-3, pp. 113–118, 2001
27. Electronic properties of the VO2(011) surface: density functional cluster calculations
    Surface Science, vol. 491, no. 1-2, pp. 77–87, 2001
28. Excitation processes in alkali-cationized esters: a molecular orbital study
    International Journal of Mass Spectrometry, vol. 210-211, pp. 21–30, 2001
29. Bonding in Nb[sub 3]O, Nb[sub 3]S and Nb[sub 3]Se: A topological analysis of the electrostatic potential
    The Journal of Chemical Physics, vol. 114, no. 2, p. 819, 2001
30. V[sub 3]: Structure and vibrations from density functional theory, Franck–Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum
    The Journal of Chemical Physics, vol. 114, no. 9, p. 4036, 2001
31. Assessment of the quality of orbital energies in resolution-of-the-identity Hartree–Fock calculations using deMon auxiliary basis sets
    The Journal of Chemical Physics, vol. 114, no. 17, p. 7342, 2001
32. Using a classical potential as an efficient importance function for sampling from an ab initio potential
    The Journal of Chemical Physics, vol. 113, no. 12, p. 4852, 2000
33. Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
    The Journal of Chemical Physics, vol. 113, no. 20, p. 8918, 2000
34. New t-dependent correlation functional combined with a modified Becke exchange
    The Journal of Chemical Physics, vol. 113, no. 22, p. 10013, 2000
35. The Journal of Physical Chemistry A, vol. 104, no. 11, pp. 2384–2395, 2000
36. Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules,
    Journal of Molecular Structure: THEOCHEM, vol. 527, no. 1-3, pp. 229–244, 2000
37. Journal of the American Chemical Society, vol. 122, no. 25, pp. 6039–6044, 2000
38. The Journal of Physical Chemistry B, vol. 104, no. 41, pp. 9746–9754, 2000
39. Local atomic and orbital reactivity indices from density functional calculations for hydrogen-bonded 1,2-dihydroxybenzene
    International Journal of Quantum Chemistry, vol. 77, no. 1, pp. 161–173, 2000
40. From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "Chemical bonding of a molecular transition-metal ion in a crystalline environment"
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 103, no. 3-4, pp. 311–312, 2000
41. DFT study of the structural and electronic properties of small Nin (n=2-4) clusters
    International Journal of Quantum Chemistry, vol. 75, no. 4-5, pp. 847–861, 1999
42. Journal of the American Chemical Society, vol. 121, no. 34, pp. 7885–7894, 1999
43. Prediction of 29Si MAS NMR chemical shifts in zeolites using density functional theory
    Microporous and Mesoporous Materials, vol. 30, no. 1, pp. 111–117, 1999
44. Inorganic Chemistry, vol. 38, no. 17, pp. 3895–3903, 1999
45. Topics in Catalysis, vol. 9, no. 3/4, pp. 123–133, 1999
46. The Journal of Physical Chemistry B, vol. 103, no. 4, pp. 641–646, 1999
47. Electrical and mechanical properties of distorted carbon nanotubes
    Physical Review B, vol. 60, no. 19, pp. 13824–13830, 1999
48. Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations
    The Journal of Chemical Physics, vol. 110, no. 15, p. 7153, 1999
49. Topological analysis of the molecular electrostatic potential
    The Journal of Chemical Physics, vol. 111, no. 11, p. 4893, 1999
50. Embedded cluster model for chemisorption using density functional calculations: Oxygen adsorption on the Al(100) surface.
    The Journal of Chemical Physics, vol. 108, no. 2, p. 743, 1998
51. Molecular excitation energies to high-lying bound states from time-dependent?density-functional?response?theory: Characterization?and correction?of?the?time-dependent?local?density?approximation ionization threshold
    The Journal of Chemical Physics, vol. 108, no. 11, p. 4439, 1998
52. Density functional study of the NO dimer using GGA and LAP functionals
    The Journal of Chemical Physics, vol. 109, no. 1, p. 26, 1998
53. The Journal of Physical Chemistry A, vol. 102, no. 24, pp. 4643–4651, 1998
54. The effect of structural distortions on the electronic structure of carbon nanotubes
    Chemical Physics Letters, vol. 297, no. 1-2, pp. 45–50, 1998
55. Journal of the American Chemical Society, vol. 120, no. 44, pp. 11426–11431, 1998
56. Cooperative Hydrogen Bonding and Enzyme Catalysis
    Angewandte Chemie International Edition, vol. 37, no. 21, pp. 2985–2990, 1998
57. Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation
    Biopolymers, vol. 45, no. 6, pp. 405–425, 1998
58. Bethe-Bloch stopping-power parameters for GaAs and ZnSe
    International Journal of Quantum Chemistry, vol. 70, no. 4-5, pp. 919–924, 1998
59. A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment
    Journal of Computational Chemistry, vol. 18, no. 13, pp. 1609–1631, 1997
60. Investigation of M?ssbauer parameters for a set of iodine compounds using gradient-corrected density functional theory
    International Journal of Quantum Chemistry, vol. 63, no. 2, pp. 575–583, 1997
61. Extension of the LAP functional to include parallel spin correlation
    International Journal of Quantum Chemistry, vol. 64, no. 4, pp. 427–446, 1997
62. Approximation of the molecular electrostatic potential in a gaussian density functional method
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 96, no. 1, pp. 23–30, 1997
63. Structure, bonding, and magnetism of small Fen, Con, and Nin clusters, n = 5
    Chemical Physics Letters, vol. 271, no. 1-3, pp. 133–142, 1997
64. The structure of triniobium dinitride from zero electron kinetic energy photoelectron spectroscopy and density functional calculations
    Chemical Physics Letters, vol. 277, no. 1-3, pp. 71–78, 1997
65. The Journal of Physical Chemistry A, vol. 101, no. 8, pp. 1532–1541, 1997
66. The Journal of Physical Chemistry B, vol. 101, no. 38, pp. 7464–7471, 1997
67. Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing
    The Journal of Chemical Physics, vol. 106, no. 14, p. 6086, 1997
68. Density functional study of mononitrosyls of first-row transition-metal atoms
    The Journal of Chemical Physics, vol. 106, no. 21, p. 8778, 1997
69. Hydrogen-bonding in glycine and malonaldehyde: Performance of the Lap1 correlation functional
    The Journal of Chemical Physics, vol. 107, no. 17, p. 6770, 1997
70. Structure and properties of cobalt clusters up to the tetramer: A density-functional study
    Physical Review B, vol. 55, no. 16, pp. 10905–10921, 1997
71. Comment on ‘‘Density functional calculation of nuclear magnetic resonance chemical shifts’’ [J. Chem. Phys. 102, 2806 (1995)]
    The Journal of Chemical Physics, vol. 104, no. 3, p. 1163, 1996
72. Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study
    The Journal of Chemical Physics, vol. 104, no. 13, p. 5134, 1996
73. Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results
    The Journal of Chemical Physics, vol. 105, no. 19, p. 8793, 1996
74. Vibrational and geometric structures of Nb3C2 and Nb3C+2 from pulsed field ionization-zero electron kinetic energy photoelectron spectra and density functional calculations
    The Journal of Chemical Physics, vol. 105, no. 24, p. 10663, 1996
75. A density functional study of small copper clusters: Cun (n=5)
    The Journal of Chemical Physics, vol. 105, no. 21, p. 9546, 1996
76. The Journal of Physical Chemistry, vol. 100, no. 30, pp. 12265–12276, 1996
77. Journal of the American Chemical Society, vol. 118, no. 40, pp. 9736–9742, 1996
78. Bond selectivity in the dissociative adsorption of c-CH2N2 on single crystals: a comparative DFT-LSD investigation for Pd(110) and Cu(110)
    Surface Science, vol. 347, no. 1-2, pp. 11–24, 1996
79. Spin-orbit correction to NMR shielding constants from density functional theory
    Chemical Physics Letters, vol. 261, no. 3, pp. 335–345, 1996
80. Bonding in C2 and Be2: Broken symmetry and correlation in DFT solutions
    Theoretica Chimica Acta, vol. 91, no. 3-4, pp. 225–236, 1995
81. Journal of the American Chemical Society, vol. 117, no. 3, pp. 1141–1142, 1995
82. Journal of the American Chemical Society, vol. 117, no. 6, pp. 1851–1852, 1995
83. Journal of the American Chemical Society, vol. 117, no. 11, pp. 3294–3295, 1995
84. Journal of the American Chemical Society, vol. 117, no. 51, pp. 12819–12825, 1995
85. All-electron local and gradient-corrected density-functional calculations of Na_{n} dipole polarizabilities for n=1–6
    Physical Review B, vol. 52, no. 3, pp. 2184–2200, 1995
86. A density functional study of borane and alane monoammoniate (BH3NH3,AlH3NH3)
    The Journal of Chemical Physics, vol. 103, no. 17, p. 7408, 1995
87. The structure of Nb3O and Nb3O+ determined by pulsed field ionization–zero electron kinetic energy photoelectron spectroscopy and density functional theory
    The Journal of Chemical Physics, vol. 103, no. 13, p. 5335, 1995
88. Density functional study of nitrogen oxides
    The Journal of Chemical Physics, vol. 100, no. 4, p. 2910, 1994
89. A density functional study of FeCO, FeCO-, and FeCO+
    The Journal of Chemical Physics, vol. 100, no. 11, p. 8233, 1994
90. The hyperfine structures of small radicals from density functional calculations
    The Journal of Chemical Physics, vol. 100, no. 7, p. 5066, 1994
91. Aluminum clusters. A comparison between all electron and model core potential calculations
    The Journal of Chemical Physics, vol. 101, no. 12, p. 10677, 1994
92. Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study
    The Journal of Chemical Physics, vol. 101, no. 9, p. 7633, 1994
93. Density-functional calculations for small iron clusters: Fe_{n}, Fe_{n}^{+}, and Fe_{n}^{-} for n=5
    Physical Review B, vol. 49, no. 17, pp. 11842–11852, 1994
94. Simple but efficient correlation functional from a model pair-correlation function
    Physical Review B, vol. 49, no. 12, pp. 7874–7886, 1994
95. Gradient-free exchange-correlation functional beyond the local-spin-density approximation
    Physical Review A, vol. 50, no. 5, pp. 3766–3774, 1994
96. Assessment of Kohn-Sham density-functional orbitals as approximate Dyson orbitals for the calculation of electron-momentum-spectroscopy scattering cross sections
    Physical Review A, vol. 50, no. 6, pp. 4707–4728, 1994
97. Journal of the American Chemical Society, vol. 116, no. 13, pp. 5898–5908, 1994
98. Journal of Physical Chemistry, vol. 98, no. 21, pp. 5487–5492, 1994
99. Coadsorption of K and CO on Pd clusters: a density functional study
    Surface Science, vol. 316, no. 3, pp. 349–358, 1994
100. Chemisorption of formate and acetate on cluster models of Rh and bimetallic RhSn clusters
     Surface Science, vol. 282, no. 3, pp. 262–272, 1993
101. Theory of field adsorption of hydrogen
     Applied Surface Science, vol. 67, no. 1-4, pp. 1–8, 1993
102. Journal of Physical Chemistry, vol. 97, no. 39, pp. 9986–9991, 1993
103. Density-functional study of niobium clusters
     Physical Review A, vol. 47, no. 2, pp. R774–R777, 1993
104. Theoretical study of the structure and binding of iron clusters: Fen (n=5)
     Physical Review B, vol. 47, no. 16, pp. 10955–10958, 1993
105. Core-level shifts from density-functional computations
     Physical Review B, vol. 47, no. 19, pp. 12992–12994, 1993
106. Density functional calculations of isotropic hyperfine coupling constants of radical cations
     The Journal of Chemical Physics, vol. 99, no. 12, p. 9756, 1993
107. Journal of the American Chemical Society, vol. 114, no. 11, pp. 4391–4400, 1992
108. Journal of the American Chemical Society, vol. 114, no. 19, pp. 7452–7458, 1992
109. Vibrational analysis of formate adsorbed on Ni(110): LCGTO-MCP-LSD study
     Surface Science, vol. 262, no. 3, pp. L134–L138, 1992
110. Molecular structure of mono- and dicarbonyls of rhodium and palladium
     Theoretica Chimica Acta, vol. 84, no. 3, pp. 217–235, 1992
111. Topological segregation in small bimetallic particles
     Zeitschrift f�r Physik D Atoms, Molecules and Clusters, vol. 19, no. 1-4, pp. 367–370, 1991
112. Effect of oxygen chemisorption on the magnetism of small nickel clusters
     Surface Science, vol. 245, no. 3, pp. 263–279, 1991
113. Density functional calculation of the vibrational stretching mode of CO coadsorbed with ammonia on palladium clusters
     Surface Science, vol. 253, no. 1-3, pp. 375–385, 1991
114. Journal of the American Chemical Society, vol. 113, no. 5, pp. 1485–1492, 1991
115. Local and nonlocal density functional study of Ni4 and Ni5 clusters. Models for the chemisorption of hydrogen on (111) and (100) nickel surfaces
     The Journal of Chemical Physics, vol. 95, no. 8, p. 6050, 1991
116. Gaussian density functional calculations on the allyl and polyene radicals: C3H5 to C11H13
     The Journal of Chemical Physics, vol. 95, no. 6, p. 4317, 1991
117. Self-consistent implementation of nonlocal exchange and correlation in a Gaussian density-functional method
     Physical Review B, vol. 43, no. 2, pp. 1399–1410, 1991
118. Theoretical determination of work functions and adsorption energies of atoms on metal surfaces from small-cluster calculations: A local-spin-density approach
     Physical Review B, vol. 42, no. 8, pp. 5046–5056, 1990
119. Electronic and magnetic properties of a carbon atom chemisorbed on model clusters simulating the (100) surface of nickel
     The Journal of Chemical Physics, vol. 93, no. 4, p. 2919, 1990
120. Inorganic Chemistry, vol. 29, no. 8, pp. 1544–1549, 1990
121. Journal of the American Chemical Society, vol. 112, no. 23, pp. 8239–8247, 1990
122. Analytical gradient of the linear combination of Gaussian-type orbitals—local spin density energy
     The Journal of Chemical Physics, vol. 90, no. 11, p. 6371, 1989
123. On the singlet–triplet splitting in SiH2, GeH2, and SnH2. Local-spin-density calculations
     The Journal of Chemical Physics, vol. 89, no. 3, p. 1529, 1988
124. Ground and excited states of group IVA diatomics from local-spin-density calculations: Model potentials for Si, Ge, and Sn
     The Journal of Chemical Physics, vol. 87, no. 11, p. 6562, 1987
125. Model potential calculations for second-row transition metal molecules within the local-spin-density method
     The Journal of Chemical Physics, vol. 83, no. 9, p. 4573, 1985
126. Journal of Physics F: Metal Physics, vol. 13, no. 2, pp. 311–332, 1983
127. Band theory for the magnetic moment in the bcc Fe-Co alloy
     Physical Review B, vol. 25, no. 5, pp. 3427–3429, 1982
128. Interpretation of satellite structure in the x-ray photoelectron spectra of CO adsorbed on Cu(100)
     Physical Review B, vol. 25, no. 6, pp. 3576–3592, 1982
129. Iron clusters: Electronic structure and magnetism
     Physical Review B, vol. 24, no. 10, pp. 5673–5692, 1981
130. Explanation of the Invar Anomalies from Molecular-Orbital Cluster Calculations
     Physical Review Letters, vol. 47, no. 1, pp. 54–57, 1981
131. Journal of the American Chemical Society, vol. 102, no. 25, pp. 7422–7429, 1980
132. Valence and Rydberg excited states of H2S: An SCF-Xa-SW molecular orbital study
     The Journal of Chemical Physics, vol. 70, no. 3, p. 1177, 1979
133. Charge distributions and chemical effects. XVIII. On the relationship between total valence-electron energies and nuclear–electronic interaction energies in atoms and ions
     The Journal of Chemical Physics, vol. 69, no. 7, p. 3321, 1978
134. Electronic structure of B4H8Fe(CO)3. Comparison of SCF-X?-SW molecular orbital theory with the ultraviolet photoelectron spectrum
     Journal of the Chemical Society, Chemical Communications, no. 9, p. 385, 1978
135. Chemisorption of oxygen atoms on aluminum (111): A molecular-orbital cluster study
     Physical Review B, vol. 18, no. 12, pp. 6495–6505, 1978
136. Journal of the American Chemical Society, vol. 100, no. 25, pp. 7847–7859, 1978
137. Journal of the American Chemical Society, vol. 99, no. 24, pp. 8067–8068, 1977
138. Xa scattered-wave calculations for dimers and trimers of tetrathiafulvalene (TTF) and tetracyanoquinodimethane (TCNQ)
     Physical Review B, vol. 16, no. 6, pp. 2453–2465, 1977
139. Molecular-orbital study of aluminum clusters containing up to 43 atoms
     Physical Review B, vol. 16, no. 6, pp. 2526–2536, 1977
140. Chemisorption of oxygen atoms on aluminum (100): A molecular-orbital cluster study
     Physical Review B, vol. 16, no. 8, pp. 3415–3427, 1977
141. Study of tetrathiafulvalene (TTF) dimers and trimers in eclipsed and slipped geometries
     Physical Review B, vol. 13, no. 10, pp. 4252–4257, 1976
142. Molecular-cluster and band-structure calculations for (SN)x
     Physical Review B, vol. 14, no. 6, pp. 2592–2602, 1976
143. A study of the electronic structures of SN, S2N2, S4N4, NO, and N2O2 and their implications for (SN)x
     The Journal of Chemical Physics, vol. 64, no. 5, p. 2039, 1976
144. Molecular orbital study of the ground and excited states of ozone
     The Journal of Chemical Physics, vol. 65, no. 2, p. 779, 1976
145. Importance of Chemical Effects in Determining the Free-Electron-Like Band Structure of K2 Pt(CN)4 Br0.3 ·3H2O
     Physical Review Letters, vol. 35, no. 8, pp. 533–536, 1975
146. CNDO, INDO and RCNDO-CI calculations on the electronic spectra of saturated hydrocarbons
     Theoretica Chimica Acta, vol. 20, no. 3, pp. 227–242, 1971
147. Doubly excited configurations in modified CNDO and INDO methods
     Theoretica Chimica Acta, vol. 23, no. 3, pp. 285–290, 1971
148. Semi-empirical MO-CI calculations on excited states
     Theoretica Chimica Acta, vol. 22, no. 4, pp. 325–329, 1971
149. Semi-empirical MO-CI calculations on excited states
     Theoretica Chimica Acta, vol. 22, no. 4, pp. 330–336, 1971