362 Publications (Page 14 of 15)
1985
Basis set and electron correlation effects on the electron affinities of first row atomsRaghavachari, KrishnanThe Journal of Chemical Physics, vol. 82, (no. 9), pp. 4146, 1985-05-00.
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Comparative molecular orbital study of [6]-, [10]-, and [18]annulenes and the bridged [10]annulenesHaddon, Robert C and Raghavachari, KrishnanJournal of the American Chemical Society, vol. 107, (no. 2), pp. 298, 1985-01-00.
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Small elemental clusters: theoretical study of P, P2, P4 and P8Raghavachari, Krishnan⋅Haddon, R.C and Binkley, J.SChemical Physics Letters, vol. 122, (no. 3), pp. 224, 1985-12-00.
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The importance of f functions and 3d electron correlation effects in the bonding in diatomic copper (Cu2)Sunil, K. K⋅Jordan, K. D and Raghavachari, KrishnanThe Journal of Physical Chemistry, vol. 89, (no. 3), pp. 459, 1985-01-00.
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Theoretical studies of lithium fluoride, lithium hydroxide, and lithium amide tetramersSapse, Anne Marie⋅Raghavachari, Krishnan⋅Schleyer, Paul von Rague and Kaufmann, ElmarJournal of the American Chemical Society, vol. 107, (no. 23), pp. 6486, 1985-11-00.
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Theoretical study of small silicon clusters: Cyclic ground state structure of Si3Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 83, (no. 7), pp. 3525, 1985-10-00.
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Theoretical study of the bonding in CuH and Cu2Raghavachari, Krishnan⋅Sunil, K. K and Jordan, K. DThe Journal of Chemical Physics, vol. 83, (no. 9), pp. 4640, 1985-11-00.
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1984
Ab initio quantum chemical study of the dimerization of silicon monoxideSnyder, Lawrence C and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 80, (no. 10), pp. 5079, 1984-05-15.
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Photoinduced electron transfer reactions. Evidence for two different radical cations of hexamethyl(Dewar benzene)Roth, Heinz D⋅Roth, Heinz D⋅Schilling, Marcia L. M⋅Schilling, Marcia L. M⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of the American Chemical Society, vol. 106, (no. 1), pp. 255, 1984-01-00.
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Rotational potential surface for alkanes: Basis set and electron correlation effects on the conformations of n‐butaneRaghavachari, KrishnanThe Journal of Chemical Physics, vol. 81, (no. 3), pp. 1388, 1984-08-00.
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Surface Infrared Study of Si(100)-(2×1)HChabal, Y. J and Raghavachari, KrishnanPhysical Review Letters, vol. 53, (no. 3), pp. 285, 1984-07-00.
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Theoretical study of silylene insertion into nitrogen-hydrogen, oxygen-hydrogen, fluorine-hydrogen, phosphorus-hydrogen, sulfur-hydrogen, and chlorine-hydrogen bondsRaghavachari, Krishnan⋅Chandrasekhar, Jayaraman⋅Gordon, Mark S and Dykema, KenJournal of the American Chemical Society, vol. 106, (no. 20), pp. 5859, 1984-10-00.
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Theoretical study of SN2 reactions involving cationic substratesRaghavachari, Krishnan⋅Chandrasekhar, Jayaraman and Burnier, R. CJournal of the American Chemical Society, vol. 106, (no. 11), pp. 3128, 1984-05-00.
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Theoretical study of substituent effects on CH stretching frequenciesRaghavachari, KrishnanThe Journal of Chemical Physics, vol. 81, (no. 6), pp. 2722, 1984-09-15.
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1983
A molecular orbital study of some lithium ion complexesDel Bene, Janet E⋅Frisch, Michael J⋅Raghavachari, Krishnan⋅Pople, John A and Schleyer, Paul v. RThe Journal of Physical Chemistry, vol. 87, (no. 1), pp. 78, 1983-01-00.
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Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine)Pople, John A⋅Raghavachari, Krishnan⋅Frisch, Michael J⋅Binkley, J. Stephen and Schleyer, Paul V. RJournal of the American Chemical Society, vol. 105, (no. 21), pp. 6399, 1983-10-00.
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Effects of electron correlation on the energies of 2-norbornyl cation structures. Evaluation of the nonclassical stabilization energyRaghavachari, Krishnan⋅Haddon, Robert C⋅Schleyer, Paul v. R and Schaefer, Henry FJournal of the American Chemical Society, vol. 105, (no. 18), pp. 5917, 1983-09-00.
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Naphthalene and azulene: Theoretical comparisonHaddon, R. C and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 79, (no. 2), pp. 1094, 1983-07-15.
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Theoretical structure of the heptahydrodiborate(1-) (B2H7-) anionRaghavachari, Krishnan⋅Schleyer, Paul von Rague and Spitznagel, Guenther WJournal of the American Chemical Society, vol. 105, (no. 18), pp. 5918, 1983-09-00.
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Theoretical studies in the norbornadiene-quadricyclane systemRaghavachari, Krishnan⋅Raghavachari, Krishnan⋅Haddon, Robert C⋅Haddon, Robert C⋅Roth, Heinz D and Roth, Heinz DJournal of the American Chemical Society, vol. 105, (no. 10), pp. 3114, 1983-05-00.
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Theoretical study of conformational processes in sulfur diimidesRaghavachari, Krishnan and Haddon, Robert CThe Journal of Physical Chemistry, vol. 87, (no. 8), pp. 1312, 1983-04-00.
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Theoretical study of Jahn–Teller distortions in C6H+6 and C6F+6Raghavachari, Krishnan⋅Haddon, R. C⋅Miller, Terry A and Bondybey, V. EThe Journal of Chemical Physics, vol. 79, (no. 3), pp. 1395, 1983-08-00.
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Unusual low-energy isomers for simple radical cationsFrisch, Michael J⋅Raghavachari, Krishnan⋅Pople, John A⋅Bouma, Willem J and Radom, LeoChemical Physics, vol. 75, (no. 3), pp. 329, 1983.
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1982
Ab initio potential energy curve for CH bond dissociation in methaneDuchovic, Ronald J⋅Hase, William L⋅Bernhard Schlegel, H⋅Frisch, Michael J and Raghavachari, KrishnanChemical Physics Letters, vol. 89, (no. 2), pp. 125, 1982.
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Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediatesRaghavachari, Krishnan⋅Chandrasekhar, Jayaraman and Frisch, Michael JJournal of the American Chemical Society, vol. 104, (no. 13), pp. 3781, 1982-06-00.
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