360 Publications (Page 13 of 15)
1989
Theoretical studies on carbon and silicon clusters: comparison of the structures and stabilities of neutral and ionic formsRaghavachari, KrishnanZeitschrift f r Physik D Atoms, Molecules and Clusters, vol. 12, (no. 1-4), pp. 64, 1989-03-00.
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1988
Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10Raghavachari, Krishnan and Rohlfing, Celeste McMichaelThe Journal of Chemical Physics, vol. 89, (no. 4), pp. 2234, 1988-08-15.
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Corrections to correlations energies beyond fourth order moller-plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutionsPople, J. A⋅Head-Gordon, M and Raghavachari, KrishnanInternational Journal of Quantum Chemistry, vol. 34, (no. S22), pp. 382, 1988-03-12.
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Fragmentation of small silicon clustersRaghavachari, Krishnan and Rohlfing, Celeste McMichaelChemical Physics Letters, vol. 143, (no. 5), pp. 434, 1988.
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Methyllithium and its oligomers. Structural and energetic relationshipsKaufmann, Elmar⋅Raghavachari, Krishnan⋅Reed, Alan E and Schleyer, Paul V. ROrganometallics, vol. 7, (no. 7), pp. 1607, 1988-07-00.
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Reply to ‘‘Accuracy of ab initio C–H bond length differences and their correlation with isolated C–H stretching frequencies’’Aljibury, A. L⋅Snyder, R. G⋅Strauss, Herbert L and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 88, (no. 11), pp. 7257, 1988-06-00.
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Sequential clustering reactions of Si+ with silane: A theoretical study of the reaction mechanismsRaghavachari, KrishnanThe Journal of Chemical Physics, vol. 88, (no. 3), pp. 1702, 1988-02-00.
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Structures of lithium amide hexamers: Reply to comments by Clegg, Snaith, and WadeRaghavachari, Krishnan⋅Sapse, Anne Marie and Jain, Duli CInorganic Chemistry, vol. 27, (no. 21), pp. 3863, 1988-10-00.
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Theoretical study of the reaction mechanism for the interaction of silicon+ with methylsilaneRaghavachari, KrishnanThe Journal of Physical Chemistry, vol. 92, (no. 22), pp. 6289, 1988-11-00.
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1987
Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactionsDeFrees, D. J⋅Raghavachari, Krishnan⋅Schlegel, H. B⋅Pople, J. A and Schleyer, P. v. RThe Journal of Physical Chemistry, vol. 91, (no. 7), pp. 1864, 1987-03-00.
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Clusters of ionic molecules: octahedral vs. planar ring structures of lithium fluoride, lithium hydroxide and lithium amide hexamersRaghavachari, Krishnan⋅Sapse, Anne Marie and Jain, Duli CInorganic Chemistry, vol. 26, (no. 16), pp. 2588, 1987-08-00.
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Covalent Group IV Atomic ClustersBROWN, W.⋅FREEMAN, R.⋅Raghavachari, Krishnan and SCHLUTER, MScience, vol. 235, (no. 4791), pp. 865, 19870220.
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Quadratic configuration interaction. A general technique for determining electron correlation energiesPople, John A⋅Head‐Gordon, Martin and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 87, (no. 10), pp. 5975, 1987-11-15.
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Structure, stability, and fragmentation of small carbon clustersRaghavachari, Krishnan and Binkley, J. SThe Journal of Chemical Physics, vol. 87, (no. 4), pp. 2197, 1987-08-15.
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The harmonic force field of propaneGough, K. M⋅Murphy, W. F and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 87, (no. 6), pp. 3340, 1987-09-15.
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1986
Electronic excitation and .pi.-electron interaction in borazineDoering, John P⋅Gedanken, Aharon⋅Hitchock, A. P⋅Fischer, P⋅Moore, John⋅Olthoff, J. K⋅Tossell, J⋅Raghavachari, Krishnan and Robin, M. BJournal of the American Chemical Society, vol. 108, (no. 13), pp. 3608, 1986-06-00.
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Electronic structure and bonding in icosahedral C60Haddon, R.C⋅Brus, L.E and Raghavachari, KrishnanChemical Physics Letters, vol. 125, (no. 5-6), pp. 464, 1986-04-00.
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Gas-phase nitrosation of benzene: Theoretical investigationsRaghavachari, Krishnan⋅Reents, W. D and Haddon, R. CJournal of Computational Chemistry, vol. 7, (no. 3), pp. 273, 1986-06-00.
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Rehybridization and π-orbital alignment: the key to the existence of spheroidal carbon clustersHaddon, R.C⋅Brus, L.E and Raghavachari, KrishnanChemical Physics Letters, vol. 131, (no. 3), pp. 169, 1986.
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Structures of small carbon clusters: Cyclic ground state of C6Raghavachari, Krishnan⋅Whiteside, R. A and Pople, J. AThe Journal of Chemical Physics, vol. 85, (no. 11), pp. 6628, 1986-12-00.
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Theoretical study of small silicon clusters: Equilibrium geometries and electronic structures of Sin (n=2–7,10)Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 84, (no. 10), pp. 5686, 1986-05-15.
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The structure of n‐alkanes: High precision ab initio calculation and relation to vibrational spectraAljibury, A. L⋅Snyder, R. G⋅Strauss, Herbert L and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 84, (no. 12), pp. 6878, 1986-06-15.
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1985
An augmented coupled cluster method and its application to the first‐row homonuclear diatomicsRaghavachari, KrishnanThe Journal of Chemical Physics, vol. 82, (no. 10), pp. 4610, 1985-05-15.
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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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