P. K. Chattaraj

Articles in Scholarly Journals [Incomplete List]

  1. Local hardness: a critical account
    Theoretical Chemistry Accounts, vol. 118, no. 5-6, pp. 923–930, 2007
  2. Philicity based site activation model towards understanding the Markovnikov regioselectivity rule
    Journal of Molecular Structure: THEOCHEM, vol. 804, no. 1-3, pp. 17–20, 2007
  3. Are strong Brønsted acids necessarily strong Lewis acids?
    Journal of Molecular Structure: THEOCHEM, vol. 812, no. 1-3, pp. 13–24, 2007
  4. A connection between softness and magnetizability
    Journal of Molecular Structure: THEOCHEM, vol. 813, no. 1-3, pp. 63–65, 2007
  5. Update 1 of: Electrophilicity Index
    Chemical Reviews, vol. 107, no. 9, pp. 46–74, 2007
  6. Electrophilicity-Based Charge Transfer Descriptor
    Journal of Physical Chemistry A, vol. 111, no. 7, pp. 1358–1361, 2007
  7. Aromaticity in Polyacene Analogues of Inorganic Ring Compounds
    Journal of Physical Chemistry A, vol. 111, no. 21, pp. 4684–4696, 2007
  8. Multiphilic Descriptor for Chemical Reactivity and Selectivity
    Journal of Physical Chemistry A, vol. 111, no. 37, pp. 9130–9138, 2007
  9. Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom
    Journal of Physical Chemistry A, vol. 111, no. 43, pp. 11116–11121, 2007
  10. Synthesis and structure of 1-D Na6 cluster chain with short Na?Na distance: Organic like aromaticity in inorganic metal cluster
    Chemical Communications, no. 2, p. 135, 2007
  11. Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions
    Physical Chemistry Chemical Physics, vol. 9, no. 29, p. 3853, 2007
  12. Minimum magnetizability principle
    The Journal of Chemical Physics, vol. 125, no. 5, p. 056101, 2006
  13. Chemical Research in Toxicology, vol. 19, no. 3, pp. 356–364, 2006
  14. The Journal of Physical Chemistry A, vol. 110, no. 3, pp. 1084–1093, 2006
  15. The Journal of Physical Chemistry A, vol. 110, no. 20, pp. 6540–6544, 2006
  16. The Journal of Physical Chemistry A, vol. 110, no. 8, pp. 2739–2745, 2006
  17. Journal of Physical Chemistry A, vol. 110, no. 32, pp. 9900–9907, 2006
  18. Journal of Physical Chemistry A, vol. 110, no. 40, pp. 11401–11403, 2006
  19. Chemical Reviews, vol. 106, no. 6, pp. 2065–2091, 2006
  20. QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient
    Bioorganic & Medicinal Chemistry, vol. 14, no. 4, pp. 1021–1028, 2006
  21. Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities
    Journal of Molecular Structure: THEOCHEM, vol. 758, no. 2-3, pp. 119–125, 2006
  22. Chemical reactivity descriptor based aromaticity indices applied to Al42â?? and Al44â?? systems
    Journal of Molecular Structure: THEOCHEM, vol. 759, no. 1-3, pp. 109–110, 2006
  23. Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations
    Journal of Molecular Structure: THEOCHEM, vol. 761, no. 1-3, pp. 89–95, 2006
  24. Chemical information insights into the series of chloroanisoles – A theoretical approach
    Journal of Molecular Structure: THEOCHEM, vol. 774, no. 1-3, pp. 49–57, 2006
  25. Analyzing Toxicity Through Electrophilicity
    Molecular Diversity, vol. 10, no. 2, pp. 119–131, 2006
  26. An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds TowardsTetrahymena Pyriformis
    QSAR & Combinatorial Science, vol. 25, no. 2, pp. 114–122, 2006
  27. DFT study of some aliphatic amines using generalized philicity concept
    International Journal of Quantum Chemistry, vol. 101, no. 6, pp. 690–702, 2005
  28. Alkylation of enolates: An electrophilicity perspective
    International Journal of Quantum Chemistry, vol. 106, no. 4, pp. 852–862, 2005
  29. Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules
    Theoretical Chemistry Accounts, vol. 115, no. 4, pp. 257–265, 2005
  30. Variation of electrophilicity during molecular vibrations and internal rotations
    Theoretical Chemistry Accounts, vol. 113, no. 5, pp. 257–266, 2005
  31. Electrophilicity as a possible descriptor for toxicity prediction
    Bioorganic & Medicinal Chemistry, vol. 13, no. 10, pp. 3405–3412, 2005
  32. Formaldehyde decomposition through profiles of global reactivity indices
    Journal of Molecular Structure: THEOCHEM, vol. 723, no. 1-3, pp. 43–52, 2005
  33. Chemical reactivity analysis on 33'44'55'-hexa chlorobiphenyl—A DFT approach
    Journal of Molecular Structure: THEOCHEM, vol. 730, no. 1-3, pp. 221–226, 2005
  34. Cracking of -heptane in HZSM-5 zeolite
    Journal of Molecular Structure: THEOCHEM, vol. 755, no. 1-3, pp. 99–103, 2005
  35. The Journal of Physical Chemistry A, vol. 109, no. 25, pp. 5602–5607, 2005
  36. The Journal of Physical Chemistry A, vol. 109, no. 17, pp. 3771–3772, 2005
  37. The Journal of Physical Chemistry A, vol. 109, no. 48, pp. 11043–11049, 2005
  38. The Journal of Physical Chemistry A, vol. 109, no. 42, pp. 9590–9597, 2005
  39. The maximum hardness principle implies the hard/soft acid/base rule
    The Journal of Chemical Physics, vol. 123, no. 8, p. 086101, 2005
  40. The Journal of Physical Chemistry A, vol. 108, no. 13, pp. 2487–2491, 2004
  41. Effect of solvation on the condensed Fukui function and the generalized philicity index
    Chemical Physics Letters, vol. 383, no. 1-2, pp. 122–128, 2004
  42. Intermolecular reactivity through the generalized philicity concept
    Chemical Physics Letters, vol. 394, no. 4-6, pp. 225–230, 2004
  43. The Journal of Physical Chemistry A, vol. 108, no. 4, pp. 658–664, 2004
  44. Electrophilicity index as a possible descriptor of biological activity
    Bioorganic & Medicinal Chemistry, vol. 12, no. 21, pp. 5533–5543, 2004
  45. Quantum analogue of the Kolmogorov-Arnold-Moser transition in different quantum anharmonic oscillators
    International Journal of Quantum Chemistry, vol. 100, no. 3, pp. 254–276, 2004
  46. Ground- and excited-states reactivity dynamics of hydrogen and helium atoms
    International Journal of Quantum Chemistry, vol. 91, no. 5, pp. 633–650, 2003
  47. The Journal of Physical Chemistry A, vol. 107, no. 36, pp. 7068–7072, 2003
  48. The Journal of Physical Chemistry A, vol. 107, no. 48, pp. 10346–10352, 2003
  49. The Journal of Physical Chemistry A, vol. 107, no. 24, pp. 4877–4882, 2003
  50. The Journal of Physical Chemistry A, vol. 107, no. 25, pp. 4973–4975, 2003
  51. Journal of the American Chemical Society, vol. 125, no. 9, pp. 2705–2710, 2003
  52. Effect of electric field on the global and local reactivity indices
    Chemical Physics Letters, vol. 382, no. 1-2, pp. 48–56, 2003
  53. Chemical reactivity of the spherically confined atoms
    Chemical Physics Letters, vol. 372, no. 5-6, pp. 805–809, 2003
  54. Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study
    Molecular Physics, vol. 101, no. 18, pp. 2841–2853, 2003
  55. The Journal of Physical Chemistry A, vol. 106, no. 46, pp. 11227–11233, 2002
  56. Theoretical study of the trans-N2H2?cis-N2H2 and F2S2?FSSF reactions in gas and solution phases.
    Journal of Molecular Structure: THEOCHEM, vol. 580, no. 1-3, pp. 171–182, 2002
  57. The Journal of Physical Chemistry A, vol. 105, no. 1, pp. 169–183, 2001
  58. The Journal of Physical Chemistry A, vol. 105, no. 17, pp. 4272–4283, 2001
  59. The Journal of Physical Chemistry A, vol. 105, no. 2, pp. 511–513, 2001
  60. The Journal of Physical Chemistry A, vol. 105, no. 38, pp. 8815–8820, 2001
  61. Journal of the American Chemical Society, vol. 122, no. 2, pp. 348–351, 2000
  62. Quantum fluid density functional theory of chemical reactivity in a two-state ensemble
    Journal of Molecular Structure: THEOCHEM, vol. 501-502, no. 1-2, pp. 339–352, 2000
  63. Atoms-in-molecules partitioning of a molecular density
    International Journal of Quantum Chemistry, vol. 77, no. 1, pp. 403–407, 2000
  64. The Journal of Physical Chemistry A, vol. 104, no. 14, pp. 3185–3187, 2000
  65. The Journal of Physical Chemistry A, vol. 103, no. 9, pp. 1274–1275, 1999
  66. The Journal of Physical Chemistry A, vol. 103, no. 31, pp. 6122–6126, 1999
  67. The Journal of Physical Chemistry A, vol. 103, no. 46, pp. 9307–9312, 1999
  68. Chemical bonding and reactivity: a local thermodynamic viewpoint
    Chemical Physics Letters, vol. 314, no. 1-2, pp. 114–121, 1999
  69. Quantum fluid density functional theory of time-dependent processes
    International Journal of Quantum Chemistry, vol. 69, no. 3, pp. 279–291, 1998
  70. The Journal of Physical Chemistry A, vol. 102, no. 48, pp. 9944–9948, 1998
  71. The Journal of Physical Chemistry A, vol. 101, no. 42, pp. 7893–7900, 1997
  72. The Journal of Physical Chemistry, vol. 100, no. 40, pp. 16126–16130, 1996
  73. Exchange?correlation potential and excited-state density functional theory
    International Journal of Quantum Chemistry, vol. 60, no. 1, pp. 535–543, 1996
  74. The quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system
    Physics Letters A, vol. 215, no. 3-4, pp. 119–127, 1996
  75. Chemical softness in model electronic systems: dependence on temperature and chemical potential
    Chemical Physics, vol. 204, no. 2-3, pp. 429–437, 1996
  76. Density functional calculation of a characteristic atomic radius
    Journal of Molecular Structure: THEOCHEM, vol. 331, no. 3, pp. 267–279, 1995
  77. The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions
    Chemical Physics Letters, vol. 237, no. 1-2, pp. 171–176, 1995
  78. The Journal of Organic Chemistry, vol. 60, no. 15, pp. 4707–4714, 1995
  79. Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom
    The Journal of Chemical Physics, vol. 103, no. 24, p. 10621, 1995
  80. Variational method for determining the Fukui function and chemical hardness of an electronic system
    The Journal of Chemical Physics, vol. 103, no. 17, p. 7645, 1995
  81. Journal of the American Chemical Society, vol. 116, no. 3, pp. 1067–1071, 1994
  82. Journal of Physical Chemistry, vol. 98, no. 37, pp. 9143–9145, 1994
  83. Hardness dynamics in a chemical reaction
    Chemical Physics Letters, vol. 217, no. 3, pp. 342–348, 1994
  84. Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials
    Journal of Molecular Structure: THEOCHEM, vol. 309, no. 1, pp. 65–77, 1994
  85. Effect of basis sets on ab initio SCF calculations of molecular hardness
    Journal of Molecular Structure: THEOCHEM, vol. 306, no. 1, pp. 87–90, 1994
  86. Electronegativity dynamics in a chemical reaction
    International Journal of Quantum Chemistry, vol. 49, no. 5, pp. 705–725, 1994
  87. Quantum fluid dynamics of a classically chaotic oscillator
    Physics Letters A, vol. 181, no. 3, pp. 225–231, 1993
  88. Ab initio SCF study of maximum hardness and maximum molecular valency principles
    Chemical Physics Letters, vol. 212, no. 3-4, pp. 223–230, 1993
  89. Effect of basis sets and population analysis schemes on the calculation of group electronegativity
    Journal of Molecular Structure: THEOCHEM, vol. 279, pp. 207–211, 1993
  90. First-order gradient correction for the exchange-energy density functional for atoms
    Theoretica Chimica Acta, vol. 84, no. 3, pp. 237–243, 1992
  91. Quantum fluid density functional theory of helium atom in an intense laser field
    International Journal of Quantum Chemistry, vol. 41, no. 6, pp. 845–859, 1992
  92. Thomas-Fermi-type method for the direct calculation of electronic densities and properties of atoms and ions
    Physical Review A, vol. 45, no. 3, pp. 1412–1419, 1992
  93. Time-dependent quantum-fluid density-functional study of high-energy proton-helium collisions
    Physical Review A, vol. 43, no. 3, pp. 1248–1257, 1991
  94. Journal of the American Chemical Society, vol. 113, no. 5, pp. 1854–1855, 1991
  95. Journal of the American Chemical Society, vol. 113, no. 5, pp. 1855–1856, 1991
  96. Scattering of a structureless particle from different model Euclidean and non-Euclidean lattices
    Chemical Physics Letters, vol. 175, no. 6, pp. 613–615, 1990
  97. First-gradient corrections in Thomas-Fermi theory
    Physical Review A, vol. 41, no. 11, pp. 6505–6508, 1990
  98. Density-functional and hydrodynamical approach to ion-atom collisions through a new generalized nonlinear Schrödinger equation
    Physical Review A, vol. 39, no. 4, pp. 1696–1713, 1989
  99. A pseudo-scattering technique for bound state calculations within density functional theory
    Chemical Physics Letters, vol. 154, no. 6, pp. 541–543, 1989
  100. Quantum fluid density functional theory of time-dependent phenomena: Ion-atom collisions
    Chemical Physics Letters, vol. 148, no. 6, pp. 550–556, 1988
  101. Scattering from a model fractal lattice of dimension less than one
    Physics Letters A, vol. 128, no. 6-7, pp. 355–359, 1988
  102. New quadratic nondifferential Thomas-Fermi-Dirac-type equation for atoms
    Physical Review A, vol. 37, no. 10, pp. 4030–4033, 1988
  103. Comments on the correlation between the Weizsäcker correction and the binding energy of diatomic molecules
    Theoretica Chimica Acta, vol. 69, no. 3, pp. 259–263, 1986
  104. Uncertainty corrections to the Thomas-Fermi theory
    Chemical Physics Letters, vol. 121, no. 1-2, pp. 143–146, 1985
  105. A new form for the kinetic energy-density functional for many-electron systems
    Chemical Physics Letters, vol. 111, no. 1-2, pp. 79–81, 1984