Janet Del Bene

Articles in Scholarly Journals [Incomplete List]

  1. Solvent effects on one-bond B?Li coupling constants in boryllithium compounds
    Magnetic Resonance in Chemistry, vol. 45, no. 6, pp. 484–487, 2007
  2. Does the A·T or G·C Base-Pair Possess Enhanced Stability? Quantifying the Effects of CH···O Interactions and Secondary Interactions on Base-Pair Stability Using a Phenomenological Analysis and ab Initio Calculations
    Journal of the American Chemical Society, vol. 129, no. 4, pp. 934–941, 2007
  3. Variation of One-bond X-Y Coupling Constants 1J(X-Y) and the Components of 1J(X-Y) with Rotation about the X-Y Bond for Molecules HmX-YHn, with X, Y = 15N, 17O, 31P, 33S: The Importance of Nonbonding Pairs of Electrons
    Journal of Physical Chemistry A, vol. 111, no. 13, pp. 2517–2526, 2007
  4. Attacking Boron Nucleophiles: NMR Properties of Five-Membered Diazaborole Rings
    Journal of Physical Chemistry A, vol. 111, no. 3, pp. 419–421, 2007
  5. Probing P-H+-P Hydrogen Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants
    Journal of Physical Chemistry A, vol. 111, no. 17, pp. 3416–3422, 2007
  6. Complexes with N-H+-P Hydrogen Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants
    Journal of Physical Chemistry A, vol. 111, no. 25, pp. 5509–5514, 2007
  7. Can Changes in One-bond Spin-spin Coupling Constants in Acids Be Related to Gas-Phase Proton Affinities of Bases?
    Journal of Physical Chemistry A, vol. 111, no. 28, pp. 6443–6448, 2007
  8. The Journal of Physical Chemistry A, vol. 110, no. 3, pp. 1128–1133, 2006
  9. Journal of Physical Chemistry A, vol. 110, no. 23, pp. 7496–7502, 2006
  10. Journal of Physical Chemistry A, vol. 110, no. 32, pp. 9959–9966, 2006
  11. Journal of Physical Chemistry A, vol. 110, no. 46, pp. 12543–12545, 2006
  12. Computed coupling constants in X(CH3)nH(4–n) moieties whereX =13C and15N+, andn = 0–4: comparisons with experimental data
    Magnetic Resonance in Chemistry, vol. 44, no. 7, pp. 698–707, 2006
  13. Substitution and protonation effects on spin–spin coupling constants in prototypical aromatic rings: C6H6, C5H5N and C5H5P
    Magnetic Resonance in Chemistry, vol. 44, no. 8, pp. 784–789, 2006
  14. The structure of protonated HCP: A classical or non-classical ion?
    Chemical Physics Letters, vol. 429, no. 1-3, pp. 23–26, 2006
  15. Cooperativity and Proton Transfer in Hydrogen-Bonded Triads
    ChemPhysChem, vol. 6, no. 7, pp. 1411–1418, 2005
  16. Are resonance-assisted hydrogen bonds ‘resonance assisted’? A theoretical NMR study
    Chemical Physics Letters, vol. 411, no. 4-6, pp. 411–415, 2005
  17. A theoretical investigation of N–H?OP hydrogen bonds through N–P and H–P coupling constants
    Chemical Physics Letters, vol. 412, no. 1-3, pp. 97–100, 2005
  18. The Journal of Physical Chemistry A, vol. 109, no. 47, pp. 10759–10769, 2005
  19. The Journal of Physical Chemistry A, vol. 109, no. 10, pp. 2350–2355, 2005
  20. The Journal of Physical Chemistry A, vol. 109, no. 24, pp. 5509–5517, 2005
  21. The Journal of Physical Chemistry A, vol. 109, no. 47, pp. 10753–10758, 2005
  22. The Journal of Physical Chemistry A, vol. 108, no. 33, pp. 6820–6822, 2004
  23. The Journal of Physical Chemistry A, vol. 108, no. 16, pp. 3662–3667, 2004
  24. The Journal of Physical Chemistry A, vol. 108, no. 52, pp. 11762–11767, 2004
  25. Journal of the American Chemical Society, vol. 126, no. 47, pp. 15624–15631, 2004
  26. [sup 19]F–[sup 19]F spin–spin coupling constant surfaces for (HF)[sub 2] clusters: The orientation and distance dependence of the sign and magnitude of J[sub F–F]
    The Journal of Chemical Physics, vol. 120, no. 7, p. 3237, 2004
  27. Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?
    Molecular Physics, vol. 102, no. 23-24, pp. 2563–2574, 2004
  28. Predicted signs of reduced two-bond spin–spin coupling constants(2hKX–Y) across X—H—Y hydrogen bonds
    Magnetic Resonance in Chemistry, vol. 42, no. 5, pp. 421–423, 2004
  29. What determines the sign of the Fermi-contact contribution to the NMR spin–spin coupling constant?
    Chemical Physics Letters, vol. 382, no. 1-2, pp. 100–105, 2003
  30. A quantum chemical mechanism for the water-initiated decomposition of silica
    Computational Materials Science, vol. 27, no. 1-2, pp. 102–108, 2003
  31. Computed EOM-CCSD 19F-19F Spin-Spin Coupling Constants in Small Organic Molecules
    Zeitschrift f�r Physikalische Chemie, vol. 217, no. 12/2003, pp. 1565–1576, 2003
  32. The Journal of Physical Chemistry A, vol. 107, no. 18, pp. 3222–3227, 2003
  33. The Journal of Physical Chemistry A, vol. 107, no. 17, pp. 3121–3125, 2003
  34. The Journal of Physical Chemistry A, vol. 107, no. 17, pp. 3126–3131, 2003
  35. Journal of the American Chemical Society, vol. 124, no. 22, pp. 6393–6397, 2002
  36. The Journal of Physical Chemistry A, vol. 106, no. 21, pp. 5385–5392, 2002
  37. The Journal of Physical Chemistry A, vol. 106, no. 26, pp. 6406–6414, 2002
  38. The Journal of Physical Chemistry A, vol. 106, no. 40, pp. 9325–9330, 2002
  39. The Journal of Physical Chemistry A, vol. 106, no. 40, pp. 9331–9337, 2002
  40. Interpreting2hJ(F,N),1hJ(H,N) and1J(F,H) in the hydrogen-bonded FH-collidine complex
    Magnetic Resonance in Chemistry, vol. 40, no. 12, pp. 767–771, 2002
  41. 15N,15N spin-spin coupling constants across N?H?N and N?H+?N hydrogen bonds: can coupling constants provide reliable estimates of N?N distances in biomolecules?
    Magnetic Resonance in Chemistry, vol. 39, no. S1, pp. S109–S114, 2001
  42. Vibrational averaging of NMR properties for an N–H–N hydrogen bond
    Chemical Physics Letters, vol. 346, no. 3-4, pp. 288–292, 2001
  43. What a difference a decade makes: progress in ab initio studies of the hydrogen bond
    Journal of Molecular Structure: THEOCHEM, vol. 573, no. 1-3, pp. 11–23, 2001
  44. A novel dimanganese complex linked by an unusually strong hydrogen bond. X-ray structure of the hydrogen-bonded complex and ab initio calculations
    Journal of Organometallic Chemistry, vol. 629, no. 1-2, pp. 165–170, 2001
  45. The Journal of Physical Chemistry A, vol. 105, no. 5, pp. 930–934, 2001
  46. The Journal of Physical Chemistry A, vol. 105, no. 13, pp. 3371–3378, 2001
  47. The Journal of Physical Chemistry A, vol. 105, no. 22, pp. 5442–5449, 2001
  48. The Journal of Physical Chemistry A, vol. 105, no. 26, pp. 6430–6435, 2001
  49. The Journal of Physical Chemistry A, vol. 105, no. 37, pp. 8399–8402, 2001
  50. The Journal of Physical Chemistry A, vol. 105, no. 48, pp. 10906–10914, 2001
  51. The Journal of Physical Chemistry A, vol. 105, no. 50, pp. 11365–11370, 2001
  52. Unraveling Environmental Effects on Hydrogen-Bonded Complexes: Matrix Effects on the Structures and Proton-Stretching Frequencies of Hydrogen-Halide Complexes with Ammonia and Trimethylamine
    Journal of the American Chemical Society, vol. 122, no. 9, pp. 2101–2115, 2000
  53. Journal of the American Chemical Society, vol. 122, no. 14, pp. 3560–3561, 2000
  54. Vibrational Spectroscopic and NMR Properties of Hydrogen-Bonded Complexes: Do They Tell Us the Same Thing?
    Journal of the American Chemical Society, vol. 122, no. 19, pp. 4794–4797, 2000
  55. The Journal of Physical Chemistry A, vol. 104, no. 31, pp. 7165–7166, 2000
  56. The Journal of Physical Chemistry A, vol. 104, no. 10, pp. 2033–2037, 2000
  57. Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations
    Journal of Molecular Structure, vol. 520, no. 1-3, pp. 1–18, 2000
  58. Base properties of H2CO in the excited3n??* state
    International Journal of Quantum Chemistry, vol. 77, no. 1, pp. 187–191, 2000
  59. A comparative study of vibrational anharmonicity in the bihalide anions XHX-: X=F, Cl, Br
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 55, no. 3, pp. 719–729, 1999
  60. The Journal of Physical Chemistry A, vol. 103, no. 40, pp. 8088–8092, 1999
  61. Vibrational spectroscopy of the hydrogen bond: an ab initio quantum-chemical perspective
    International Reviews in Physical Chemistry, vol. 18, no. 1, pp. 119–162, 1999
  62. A comparative study of anharmonicity and matrix effects on the complexes XH:NH[sub 3], X=F, Cl, and Br
    The Journal of Chemical Physics, vol. 108, no. 8, p. 3205, 1998
  63. The Journal of Physical Chemistry A, vol. 102, no. 26, pp. 5124–5127, 1998
  64. An ab initio study of anharmonicity and matrix effects on the hydrogen-bonded BrH:NH complex 3
    Molecular Physics, vol. 92, no. 3, pp. 429–440, 1997
  65. Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes
    The Journal of Chemical Physics, vol. 106, no. 14, p. 6051, 1997
  66. Microwave spectroscopic and ab initio studies of the hydrogen-bonded trimethylamine–hydrogen sulfide complex
    The Journal of Chemical Physics, vol. 107, no. 7, p. 2227, 1997
  67. Ammonia: the prototypical lone pair molecule
    Journal of Molecular Structure: THEOCHEM, vol. 400, pp. 157–168, 1997
  68. Ab initio theoretical and matrix isolation experimental studies of hydrogen bonding: evidence of a dramatic effect of the matrix on the structure and vibrational spectrum of HBr:3,5-dichloropyridine
    Chemical Physics Letters, vol. 264, no. 1-2, pp. 109–112, 1997
  69. Ab initio theoretical and matrix isolation experimental studies of hydrogen bonding. IV. The HBr:pyridine complex
    Journal of Molecular Structure, vol. 436-437, pp. 367–386, 1997
  70. Ab initio theoretical and matrix isolation experimental studies of hydrogen bonding 2. A theoretical study of distances, force constants, and vibrational frequencies in complexes of hydrogen halides and 4-substituted pyridines
    Molecular Physics, vol. 89, no. 1, pp. 47–59, 1996
  71. The Journal of Physical Chemistry, vol. 100, no. 15, pp. 6284–6287, 1996
  72. The electronic absorption spectra of Cl_O_Cl and Cl_Cl_O. An ab initio EOM-CCSD(T) investigation
    Chemical Physics Letters, vol. 246, no. 6, pp. 541–545, 1995
  73. Ab initio theoretical and matrix isolation experimental studies of hydrogen bonding: vibrational consequences of proton position in 1:1 complexes of HCl and 4-X-pyridines
    Chemical Physics Letters, vol. 247, no. 1-2, pp. 89–94, 1995
  74. Journal of Physical Chemistry, vol. 99, no. 27, pp. 10705–10707, 1995
  75. Journal of the American Chemical Society, vol. 117, no. 5, pp. 1607–1610, 1995
  76. Journal of Physical Chemistry, vol. 98, no. 23, pp. 5902–5905, 1994
  77. An ab initio study of the complexes of HCl with the chloromethanes
    Journal of Molecular Structure: THEOCHEM, vol. 314, no. 1-2, pp. 9–17, 1994
  78. Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets
    Journal of Molecular Structure: THEOCHEM, vol. 307, no. 1, pp. 27–34, 1994
  79. Journal of Physical Chemistry, vol. 97, no. 1, pp. 107–110, 1993
  80. Journal of Physical Chemistry, vol. 97, no. 38, pp. 9650–9656, 1993
  81. Journal of the American Chemical Society, vol. 115, no. 4, pp. 1610–1611, 1993
  82. Journal of the American Chemical Society, vol. 114, no. 5, pp. 1631–1640, 1992
  83. Journal of the American Chemical Society, vol. 113, no. 24, pp. 9389–9391, 1991
  84. Matrix isolation studies and ab initio calculations of the vibrational spectra of complexes of water with 3-hydroxypyridine
    Journal of Physical Chemistry, vol. 95, no. 7, pp. 2770–2780, 1991
  85. Journal of Physical Chemistry, vol. 95, no. 14, pp. 5387–5388, 1991
  86. A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HCl
    Journal of Molecular Structure: THEOCHEM, vol. 234, no. 1-2, pp. 499–508, 1991
  87. An ab initio study of the structures and enthalpies of the hydrogen-bonded complexes of the acids H2O, H2S, HCN, and HCl with the anions OH?, SH?, CN?, and Cl?
    Structural Chemistry, vol. 1, no. 1, pp. 19–27, 1990
  88. Journal of Physical Chemistry, vol. 94, no. 14, pp. 5514–5518, 1990
  89. Journal of Physical Chemistry, vol. 92, no. 10, pp. 2874–2880, 1988
  90. Journal of Organic Chemistry, vol. 51, no. 7, pp. 1105–1110, 1986
  91. Journal of Physical Chemistry, vol. 89, no. 17, pp. 3664–3669, 1985
  92. Journal of Physical Chemistry, vol. 89, no. 17, pp. 3669–3674, 1985
  93. Molecular orbital theory of the hydrogen bond XXXII. The effect of H+ and Li+ association on the A_T and G_C pairs
    Journal of Molecular Structure: THEOCHEM, vol. 124, no. 3-4, pp. 201–212, 1985
  94. Molecular orbital theory of the hydrogen bond Part XXXI. Water with the purine bases adenine and guanine
    Journal of Molecular Structure: THEOCHEM, vol. 108, no. 3-4, pp. 179–197, 1984
  95. Journal of Physical Chemistry, vol. 88, no. 24, pp. 5927–5931, 1984
  96. Journal of Physical Chemistry, vol. 87, no. 1, pp. 73–78, 1983
  97. Journal of Physical Chemistry, vol. 87, no. 2, pp. 367–371, 1983
  98. Journal of Physical Chemistry, vol. 87, no. 17, pp. 3279–3282, 1983
  99. Geometry, basis set, and correlation energy dependence of computed protonation energies of carbonyl bases
    Chemical Physics Letters, vol. 94, no. 2, pp. 213–217, 1983
  100. Hydrogen bonds between hydrogen halides and unsaturated hydrocarbons
    Chemical Physics Letters, vol. 91, no. 3, pp. 185–189, 1982
  101. Journal of Physical Chemistry, vol. 86, no. 9, pp. 1529–1535, 1982
  102. Journal of Physical Chemistry, vol. 86, no. 26, pp. 5048–5052, 1982
  103. Journal of Physical Chemistry, vol. 86, no. 8, pp. 1341–1347, 1982
  104. A molecular orbital study of lithium ion association with bases. The excited carbonyl bases R2CO
    Chemical Physics Letters, vol. 81, no. 2, pp. 293–296, 1981
  105. Basis set dependence of correlation corrections to protonation energies
    Chemical Physics Letters, vol. 83, no. 2, pp. 240–242, 1981
  106. Molecular orbital theory of the hydrogen bond. n ? p* transitions in monosubstituted by pyridines and their complexes with H2O
    Chemical Physics, vol. 50, no. 1, pp. 1–10, 1980
  107. A molecular orbital study of lithium ion association with bases. I. The carbonyl bases R2CO
    Chemical Physics, vol. 40, no. 3, pp. 329–335, 1979
  108. A comparative study of H+ and Li+ interactions with oxygen bases
    Chemical Physics Letters, vol. 64, no. 2, pp. 227–229, 1979
  109. Journal of the American Chemical Society, vol. 101, no. 21, pp. 6184–6189, 1979
  110. Journal of the American Chemical Society, vol. 101, no. 24, pp. 7146–7151, 1979
  111. A molecular orbital study of protonation. Geometry and basis set dependence of computed proton affinities
    Chemical Physics Letters, vol. 55, no. 2, pp. 235–238, 1978
  112. Journal of the American Chemical Society, vol. 100, no. 5, pp. 1387–1394, 1978
  113. Journal of the American Chemical Society, vol. 100, no. 5, pp. 1395–1398, 1978
  114. Journal of the American Chemical Society, vol. 100, no. 6, pp. 1673–1679, 1978
  115. Journal of the American Chemical Society, vol. 100, no. 17, pp. 5285–5290, 1978
  116. Journal of the American Chemical Society, vol. 100, no. 22, pp. 6936–6941, 1978
  117. Journal of the American Chemical Society, vol. 99, no. 11, pp. 3617–3619, 1977
  118. Journal of the American Chemical Society, vol. 98, no. 8, pp. 2041–2046, 1976
  119. Journal of the American Chemical Society, vol. 98, no. 24, pp. 7526–7532, 1976
  120. Molecular orbital theory of the hydrogen bond. The effect of intramolecular hydrogen bonding on n orbital energies and n ? p* transition energies in ß-hydroxyacrolein
    Chemical Physics Letters, vol. 44, no. 3, pp. 512–515, 1976
  121. Molecular orbital theory of the hydrogen bond. XVI. A comparative study of pyridine and the diazines as proton acceptors in ground and excited n ? p* states
    Chemical Physics, vol. 15, no. 3, pp. 463–472, 1976
  122. Anab initio molecular orbital study of substituted carbonyl compounds
    Theoretica Chimica Acta, vol. 36, no. 3, pp. 195–206, 1975
  123. Journal of the American Chemical Society, vol. 97, no. 19, pp. 5330–5335, 1975
  124. Journal of the American Chemical Society, vol. 96, no. 17, pp. 5643–5644, 1974
  125. Molecular orbital theory of the hydrogen bond. PI electrons as proton acceptors
    Chemical Physics Letters, vol. 24, no. 2, pp. 203–207, 1974
  126. Molecular orbital theory of the hydrogen bond. VIII. Hydrogen bonding in H2O_H2CO in relaxed singlet and triplet n ? p* states
    Chemical Physics Letters, vol. 23, no. 2, pp. 287–291, 1973
  127. Journal of the American Chemical Society, vol. 95, no. 17, pp. 5460–5465, 1973
  128. Journal of the American Chemical Society, vol. 95, no. 20, pp. 6517–6522, 1973
  129. Journal of the American Chemical Society, vol. 94, no. 3, pp. 703–707, 1972
  130. Journal of the American Chemical Society, vol. 94, no. 11, pp. 3713–3718, 1972
  131. Intermolecular energies of small water polymers
    Chemical Physics Letters, vol. 4, no. 7, pp. 426–428, 1969