360 Publications (Page 14 of 15)
1985
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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Anabinitiostudy of the harmonic force field and vibrational frequencies of thionylimide: Basis set and electron correlation effectsRaghavachari, KrishnanThe Journal of Chemical Physics, vol. 76, (no. 7), pp. 3672, 1982-04-00.
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A theoretical study of the reaction surface for the H2O–Li2O systemRaghavachari, KrishnanThe Journal of Chemical Physics, vol. 76, (no. 11), pp. 5426, 1982-06-00.
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