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Articles in Scholarly Journals [Incomplete List]

1. Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
   Journal of Computational Chemistry, vol. 28, no. 9, pp. 1551–1560, 2007
2. Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane
   Structural Chemistry, vol. 18, no. 6, pp. 773–783, 2007
3. The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge
   Chemical Physics, vol. 342, no. 1-3, pp. 43–54, 2007
4. Electron delocalization and aromaticity measures within the Hückel molecular orbital method
   Journal of Molecular Structure: THEOCHEM, vol. 811, no. 1-3, pp. 3–11, 2007
5. Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands
   Inorganic Chemistry, vol. 46, no. 12, pp. 4997–5012, 2007
6. Table Salt and Other Alkali Metal Chloride Oligomers: Structure, Stability, and Bonding
   Inorganic Chemistry, vol. 46, no. 13, pp. 5411–5418, 2007
7. Mechanistic Insights into the Chemistry of Ru(II) Complexes Containing Cl and DMSO Ligands
   Inorganic Chemistry, vol. 46, no. 25, pp. 10707–10716, 2007
8. Polycyclic Benzenoids: Why Kinked is More Stable than Straight
   The Journal of Organic Chemistry, vol. 72, no. 4, pp. 1134–1142, 2007
9. Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity
   Journal of Physical Chemistry A, vol. 111, no. 20, pp. 4513–4521, 2007
10. Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes
    Journal of Physical Chemistry A, vol. 111, no. 24, pp. 5253–5258, 2007
11. Didehydrophenanthrenes: Structure, Singlet-Triplet Splitting, and Aromaticity
    Journal of Physical Chemistry A, vol. 111, no. 23, pp. 5063–5070, 2007
12. Properties of Aromaticity Indices Based on the One-Electron Density Matrix
    Journal of Physical Chemistry A, vol. 111, no. 28, pp. 6521–6525, 2007
13. The Journal of Physical Chemistry A, vol. 110, no. 15, pp. 5108–5113, 2006
14. The Journal of Physical Chemistry B, vol. 110, no. 14, pp. 7189–7198, 2006
15. Journal of Physical Chemistry A, vol. 110, no. 28, pp. 8901–8911, 2006
16. Journal of Physical Chemistry A, vol. 110, no. 40, pp. 11569–11574, 2006
17. Journal of Physical Chemistry A, vol. 110, no. 44, pp. 12249–12258, 2006
18. Journal of Physical Chemistry A, vol. 110, no. 39, pp. 11219–11222, 2006
19. Organic Letters, vol. 8, no. 26, pp. 5959–5962, 2006
20. The Journal of Organic Chemistry, vol. 71, no. 4, pp. 1700–1702, 2006
21. The Journal of Organic Chemistry, vol. 71, no. 14, pp. 5241–5248, 2006
22. The Journal of Physical Chemistry B, vol. 110, no. 13, pp. 6526–6536, 2006
23. A trinuclear Pt(ii) compound with short Pt–Pt–Pt contacts. An analysis of the influence of p–p stacking interactions on the strength and length of the Pt–Pt bond
    Dalton Transactions, no. 9, p. 1188, 2006
24. Electron sharing indexes at the correlated level. Application to aromaticity calculations
    Faraday Discussions, vol. 135, p. 325, 2006
25. Highly polar bonds and the meaning of covalency and ionicity?structure and bonding of alkali metal hydride oligomers
    Faraday Discussions, vol. 135, p. 451, 2006
26. Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]
    The Journal of Chemical Physics, vol. 125, no. 5, p. 059901, 2006
27. Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds
    Journal of Organometallic Chemistry, vol. 691, no. 21, pp. 4359–4366, 2006
28. Journal of Chemical Theory and Computation, vol. 2, no. 4, pp. 965–980, 2006
29. Inorganic Chemistry, vol. 45, no. 9, pp. 3569–3581, 2006
30. Inorganic Chemistry, vol. 45, no. 14, pp. 5239–5241, 2006
31. Inorganic Chemistry, vol. 45, no. 26, pp. 10520–10529, 2006
32. Inorganic Chemistry, vol. 45, no. 24, pp. 9643–9645, 2006
33. Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in p-stacked polyfluorenes?
    Chemical Physics Letters, vol. 428, no. 1-3, pp. 191–195, 2006
34. Structure and bonding of methyl alkali metal molecules
    Journal of Molecular Modeling, vol. 12, no. 5, pp. 563–568, 2006
35. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness
    Journal of Computational Chemistry, vol. 28, no. 2, pp. 574–583, 2006
36. Thermal [2+2] Intramolecular Cycloadditions of Fuller-1,6-enynes
    Angewandte Chemie International Edition, vol. 45, no. 9, pp. 1439–1442, 2006
37. Regiospecific C?H Bond Activation: Reversible H/D Exchange Promoted by CuI Complexes with Triazamacrocyclic Ligands
    Angewandte Chemie International Edition, vol. 45, no. 18, pp. 2941–2944, 2006
38. Atropisomeric Discrimination in New RuII Complexes Containing theC2-Symmetric Didentate Chiral Phenyl-1,2-bisoxazolinic Ligand
    Chemistry - A European Journal, vol. 12, no. 10, pp. 2798–2807, 2006
39. Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist
    Chemistry - A European Journal, vol. 12, no. 10, pp. 2889–2895, 2006
40. A Model of the Chemical Bond Must Be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power
    Chemistry - A European Journal, vol. 12, no. 10, pp. 2902–2905, 2006
41. Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions
    ChemPhysChem, vol. 7, no. 1, pp. 111–113, 2006
42. Aromaticity Analysis of Lithium Cation/ p Complexes of Aromatic Systems
    ChemPhysChem, vol. 6, no. 12, pp. 2552–2561, 2005
43. Regioselective Intramolecular Pauson-Khand Reactions of C60: An Electrochemical Study and Theoretical Underpinning
    Chemistry - A European Journal, vol. 11, no. 9, pp. 2716–2729, 2005
44. Fine-Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands
    Chemistry - A European Journal, vol. 11, no. 17, pp. 5146–5156, 2005
45. The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center
    Chemistry - A European Journal, vol. 11, no. 20, pp. 6024–6031, 2005
46. Oxidative addition of the ethane C?C bond to Pd. Anab initio benchmark and DFT validation study
    Journal of Computational Chemistry, vol. 26, no. 10, pp. 1006–1020, 2005
47. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)
    Journal of Computational Chemistry, vol. 26, no. 14, pp. 1497–1504, 2005
48. Assessment of Clar's aromatic p-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity
    Journal of Physical Organic Chemistry, vol. 18, no. 8, pp. 785–791, 2005
49. Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride
    International Journal of Quantum Chemistry, vol. 102, no. 2, pp. 139–146, 2005
50. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
    Journal of Chemical Sciences, vol. 117, no. 5, pp. 549–554, 2005
51. Chemical bonding in transition metal carbene complexes?
    Journal of Organometallic Chemistry, vol. 690, no. 24-25, pp. 6178–6204, 2005
52. Chemical Reviews, vol. 105, no. 10, pp. 3911–3947, 2005
53. The Journal of Organic Chemistry, vol. 70, no. 8, pp. 3256–3262, 2005
54. The Journal of Organic Chemistry, vol. 70, no. 7, pp. 2509–2521, 2005
55. Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu + , Ca 2+ and Cu 2+ )
    Molecular Physics, vol. 103, no. 2-3, pp. 163–173, 2005
56. The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
    The Journal of Chemical Physics, vol. 122, no. 1, p. 014109, 2005
57. The Journal of Physical Chemistry A, vol. 109, no. 47, pp. 10629–10632, 2005
58. The Journal of Physical Chemistry A, vol. 109, no. 4, pp. 615–621, 2005
59. The Journal of Physical Chemistry B, vol. 109, no. 15, pp. 7591–7593, 2005
60. The Journal of Organic Chemistry, vol. 70, no. 17, pp. 6929–6932, 2005
61. The Journal of Physical Chemistry A, vol. 109, no. 43, pp. 9904–9910, 2005
62. The Journal of Physical Chemistry A, vol. 108, no. 28, pp. 6072–6078, 2004
63. The Journal of Organic Chemistry, vol. 69, no. 7, pp. 2374–2380, 2004
64. Discrepancy between common local aromaticity measures in a series of carbazole derivativesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.
    Physical Chemistry Chemical Physics, vol. 6, no. 2, p. 314, 2004
65. 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
66. The hardness profile as a tool to detect spurious stationary points in the potential energy surface
    The Journal of Chemical Physics, vol. 120, no. 23, p. 10914, 2004
67. Ab initio benchmark study for the oxidative addition of CH[sub 4] to Pd: Importance of basis-set flexibility and polarization
    The Journal of Chemical Physics, vol. 121, no. 20, p. 9982, 2004
68. The Journal of Organic Chemistry, vol. 69, no. 22, pp. 7537–7542, 2004
69. The Journal of Organic Chemistry, vol. 69, no. 20, pp. 6634–6640, 2004
70. Analysis of electronic delocalization in buckminsterfullerene (C60)
    International Journal of Quantum Chemistry, vol. 98, no. 4, pp. 361–366, 2004
71. The Delocalization Index as an Electronic Aromaticity Criterion: Application to a Series of Planar Polycyclic Aromatic Hydrocarbons
    Chemistry - A European Journal, vol. 9, no. 2, pp. 400–406, 2003
72. An Insight into the Local Aromaticities of Polycyclic Aromatic Hydrocarbons and Fullerenes
    Chemistry - A European Journal, vol. 9, no. 5, pp. 1113–1122, 2003
73. Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes
    European Journal of Inorganic Chemistry, vol. 2003, no. 23, pp. 4147–4151, 2003
74. Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory
    Journal of Computational Chemistry, vol. 25, no. 3, pp. 439–446, 2003
75. Inorganic Chemistry, vol. 42, no. 14, pp. 4456–4468, 2003
76. Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5Cr=C(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CH=CH2, Ph, C?CH )
    Chemical Physics, vol. 294, no. 2, pp. 129–139, 2003
77. On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
    Chemical Physics Letters, vol. 369, no. 1-2, pp. 248–255, 2003
78. 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
79. Relations among several nuclear and electronic density functional reactivity indexes
    The Journal of Chemical Physics, vol. 119, no. 18, p. 9393, 2003
80. The Journal of Physical Chemistry A, vol. 107, no. 38, pp. 7337–7339, 2003
81. The Journal of Physical Chemistry A, vol. 106, no. 18, pp. 4632–4638, 2002
82. The Journal of Physical Chemistry A, vol. 106, no. 18, pp. 4794–4794, 2002
83. The Journal of Organic Chemistry, vol. 67, no. 2, pp. 566–575, 2002
84. Organometallics, vol. 21, no. 20, pp. 4182–4191, 2002
85. Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties
    The Journal of Chemical Physics, vol. 116, no. 13, p. 5363, 2002
86. Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
    The Journal of Chemical Physics, vol. 117, no. 23, p. 10561, 2002
87. Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions
    Physical Chemistry Chemical Physics, vol. 4, no. 5, pp. 722–731, 2002
88. Electron localization and delocalization in open-shell molecules
    Journal of Computational Chemistry, vol. 23, no. 14, pp. 1347–1356, 2002
89. The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 107, no. 6, pp. 362–371, 2002
90. Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 108, no. 4, pp. 214–224, 2002
91. Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
    Journal of Computational Chemistry, vol. 22, no. 14, pp. 1666–1678, 2001
92. Journal of the American Chemical Society, vol. 123, no. 32, pp. 7951–7952, 2001
93. A Theoretical Study of Steric and Electronic Effects in the Rhodium-Catalyzed Carbonylation Reactions
    Journal of the American Chemical Society, vol. 123, no. 49, pp. 12294–12302, 2001
94. Journal of Organic Chemistry, vol. 66, no. 2, pp. 433–442, 2001
95. Theoretical Study of the Proton Transfer between Water and [FeH(CO)4]- in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase
    Organometallics, vol. 20, no. 7, pp. 1310–1316, 2001
96. The Journal of Physical Chemistry A, vol. 105, no. 10, pp. 2052–2063, 2001
97. The Journal of Physical Chemistry A, vol. 105, no. 25, pp. 6249–6257, 2001
98. Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine
    Chemical Physics, vol. 260, no. 1-2, pp. 53–64, 2000
99. Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
    Chemical Reviews, vol. 100, no. 2, pp. 439–494, 2000
100. Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison
     Journal of Computational Chemistry, vol. 21, no. 4, pp. 257–269, 2000
101. Density functional theory study of the structures and stabilities of CuO and CuO3
     International Journal of Quantum Chemistry, vol. 81, no. 2, pp. 162–168, 2000
102. Journal of the American Chemical Society, vol. 121, no. 6, pp. 1309–1316, 1999
103. The Journal of Physical Chemistry A, vol. 103, no. 44, pp. 8847–8852, 1999
104. Organometallics, vol. 18, no. 15, pp. 2801–2812, 1999
105. Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study
     Canadian Journal of Chemistry, vol. 77, no. 9, pp. 1476–1491, 1999
106. Novel mechanistic proposal for the Dötz reaction derived from a density functional study: the chromahexatriene route
     Chemical Communications, no. 9, pp. 999–1000, 1998
107. Low-lying electronic states and molecular structure of Fe2O2
     Journal of the Chemical Society, Faraday Transactions, vol. 94, no. 19, pp. 2877–2881, 1998
108. Organometallics, vol. 17, no. 8, pp. 1492–1501, 1998
109. Organometallics, vol. 17, no. 15, pp. 3164–3168, 1998
110. Journal of Organic Chemistry, vol. 63, no. 21, pp. 7556–7558, 1998
111. Exploring the possibility of a bimolecular reaction channel for the F2SS/FSSF rearrangement process
     Journal of Molecular Structure: THEOCHEM, vol. 455, no. 2-3, pp. 123–129, 1998
112. Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species
     Chemical Physics, vol. 234, no. 1-3, pp. 1–19, 1998
113. Low-lying electronic states and molecular structure of FeO2 and FeO2-
     Chemical Physics Letters, vol. 274, no. 5-6, pp. 411–421, 1997
114. Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate
     Inorganica Chimica Acta, vol. 258, no. 1, pp. 53–63, 1997
115. Organometallics, vol. 16, no. 1, pp. 13–19, 1997
116. A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods
     The Journal of Chemical Physics, vol. 104, no. 2, p. 636, 1996
117. Organometallics, vol. 15, no. 11, pp. 2611–2618, 1996
118. The Journal of Physical Chemistry, vol. 100, no. 18, pp. 7449–7454, 1996
119. Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations1, 2
     Journal of Molecular Structure: THEOCHEM, vol. 371, pp. 171–183, 1996
120. Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels-Alder Cycloadditions to C60
     Journal of the American Chemical Society, vol. 118, no. 37, pp. 8920–8924, 1996
121. An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions
     Journal of Molecular Structure: THEOCHEM, vol. 362, no. 2, pp. 163–173, 1996
122. The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions
     International Journal of Quantum Chemistry, vol. 58, no. 4, pp. 361–372, 1996
123. Ab initio study of the HCO 3 ? /H2O exchange in the (NH3)3 ZnII(HCO 3 ? ) complex
     Theoretica Chimica Acta, vol. 91, no. 5-6, pp. 333–351, 1995
124. Journal of Physical Chemistry, vol. 99, no. 27, pp. 10752–10758, 1995
125. AM1 study of a substituent transfer by means of a Diels?Alder and retro-Diels?Alder tandem reaction
     Journal of the Chemical Society, Perkin Transactions 2, no. 3, p. 605, 1995
126. Journal of the American Chemical Society, vol. 116, no. 13, pp. 5909–5915, 1994
127. Journal of Chemical Information and Computer Sciences, vol. 34, no. 5, pp. 1047–1053, 1994
128. Journal of the American Chemical Society, vol. 114, no. 3, pp. 869–877, 1992
129. Proton transfer in the water dimer catalyzed by doubly charged cations (Zn+2, Be+2, and Mg+2)
     Theoretica Chimica Acta, vol. 81, no. 4-5, pp. 303–318, 1992
130. Journal of the American Chemical Society, vol. 113, no. 8, pp. 2873–2879, 1991
131. Inorganic Chemistry, vol. 30, no. 11, pp. 2523–2527, 1991