366 Publications (Page 8 of 15)
2004
Importance of Steric Effects in Cluster Models of Silicon Surface Chemistry: ONIOM Studies of the Atomic Layer Deposition (ALD) of Al2O3on H/Si(111)Halls, Mathew D and Raghavachari, KrishnanThe Journal of Physical Chemistry A, vol. 108, (no. 15), pp. 2987, 2004-04-00.
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Infrared intensities of nu-2x1: Effect of O incorporation and agglomerationHalls, Mathew and Raghavachari, KrishnanJournal of Physical Chemistry B, vol. 108, (no. 50), pp. 19388, 20041216.
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Infrared Intensities of ν(Si−H) on H/Si(100)-2×1: Effect of O Incorporation and AgglomerationHalls, Mathew D and Raghavachari, KrishnanThe Journal of Physical Chemistry B, vol. 108, (no. 50), pp. 19391, 2004-12-00.
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Photochemical Stability of Pentacene and a Substituted Pentacene in Solution and in Thin FilmsMaliakal, Ashok⋅Raghavachari, Krishnan⋅Katz, Howard⋅Chandross, Edwin and Siegrist, TheoChemistry of Materials, vol. 16, (no. 24), pp. 4986, 2004-11-00.
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Quantum chemical studies of semiconductor surface chemistry using cluster modelsRaghavachari, Krishnan and Halls, Mathew DMolecular Physics, vol. 102, (no. 4), pp. 393, 2/20/2004.
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2003
A comparison of stable carbonyls formed in the gas-phase reaction between group 10 atomic anions and methanol or methoxy radicals: Anion photoelectron spectroscopy and density functional theory calculations on HNiCO−, PdCO−, and PtCOChatterjee, Bappaditya⋅Chatterjee, Bappaditya⋅Akin, F. Ahu⋅Akin, F. Ahu⋅Jarrold, Caroline Chick⋅Jarrold, Caroline Chick⋅Raghavachari, Krishnan and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 119, (no. 20), pp. 10599, 2003-11-22.
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Atomic layer deposition ofAl2O3on H-passivated Si: Al(CH3)2OHsurface reactions withH/Si(100)−2×1Halls, Mathew D⋅Raghavachari, Krishnan⋅Frank, Martin M and Chabal, Yves JPhysical Review B, vol. 68, (no. 16), 2003-10-00.
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Atomic layer deposition of Al2O3 on H-passivated Si. I. Initial surface reaction pathways with H/Si(100)-2×1Halls, Mathew D and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 118, (no. 22), pp. 10226, 2003-06-08.
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The microscopic origin of optical phonon evolution during water oxidation of Si(100)Queeney, K. T⋅Weldon, M. K⋅Chabal, Y. J and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 119, (no. 4), pp. 2313, 2003-07-22.
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Unsymmetricaln-Channel Semiconducting Naphthalenetetracarboxylic Diimides Assembled via Hydrogen BondsKatz, Howard E⋅Otsuki, Joe⋅Yamazaki, Katsutoshi⋅Suka, Atsushi⋅Takido, Toshio⋅Lovinger, Andrew J and Raghavachari, KrishnanChemistry Letters, vol. 32, (no. 6), pp. 509, 2003-06-00.
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2002
Applications of infrared absorption spectroscopy to the microelectronics industryChabal, Y.J and Raghavachari, KrishnanSurface Science, vol. 502, pp. 50, 2002.
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Assessment of parametrized core correlation schemes in Gaussian-3 theoryREDFERN, PAUL C⋅CURTISS, LARRY A and Raghavachari, KrishnanMolecular Physics, vol. 100, (no. 6), pp. 790, 3/20/2002.
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Gaussian-3 and related methods for accurate thermochemistryCurtiss, Larry A and Raghavachari, KrishnanTheoretical Chemistry Accounts, vol. 108, (no. 2), pp. 70, 20020800.
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Gaussian-3X (G3X) theory using coupled cluster and Brueckner energiesCurtiss, Larry A⋅Redfern, Paul C⋅Raghavachari, Krishnan and Pople, John AChemical Physics Letters, vol. 359, (no. 5), pp. 396, 2002.
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Hydrogen adsorption on phosphorus-rich(2×1)indium phosphide (001)Fu, Q⋅Negro, E⋅Chen, G⋅Law, D. C⋅Li, C. H⋅Hicks, R. F and Raghavachari, KrishnanPhysical Review B, vol. 65, (no. 7), 2002-02-00.
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Hydrogen adsorption on the indium-rich indium phosphide (001) surface: a novel way to produce bridging In-H-In bonds.Raghavachari, Krishnan⋅Fu, Q⋅Chen, G⋅Li, L⋅Li, C H⋅Law, D C and Hicks, RobertJournal of the American Chemical Society, vol. 124, (no. 50), pp. 15119-24, 2002/Dec/18.
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In-Situ Vibrational Study of SiO2/liquid InterfaceFukidome, H⋅Pluchery, O⋅Queeney, K⋅Caudano, Yves⋅Raghavachari, Krishnan⋅Weldon, Markus⋅Chaban, Ed⋅Christman, Stan⋅Kobayashi, H and Chabal, YSurface Science, 2002.
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Optical properties of point defects in SiO2 from time-dependent density functional theoryRaghavachari, Krishnan⋅Ricci, Davide and Pacchioni, GianfrancoThe Journal of Chemical Physics, vol. 116, (no. 2), pp. 831, 2002-01-08.
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Silanone(Si=O)on Si(100): intermediate for initial silicon oxidationChabal, Y. J⋅Raghavachari, Krishnan⋅Zhang, X and Garfunkel, EPhysical Review B, vol. 66, (no. 16), 2002-10-00.
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The surface science of semiconductor processing: gate oxides in the ever-shrinking transistorWeldon, Marcus K⋅Queeney, K.T⋅Eng Jr, Joseph⋅Raghavachari, Krishnan and Chabal, Yves JSurface Science, vol. 500, (no. 1-3), pp. 878, 2002-03-10.
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2001
ChemInform Abstract: First-Principles Quantum Chemical Investigations of Silicon OxidationRaghavachari, KrishnanChemInform, vol. 32, (no. 50), pp. no, 2001-12-11.
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Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis setsCurtiss, Larry A⋅Redfern, Paul C⋅Raghavachari, Krishnan and Pople, John AThe Journal of Chemical Physics, vol. 114, (no. 1), pp. 108, 2001-00-00.
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On Comparison of Experimental Thermochemical Data with G3 TheoryCurtiss, Larry A⋅Raghavachari, Krishnan⋅Redfern, Paul C⋅Kedziora, Gary S and Pople, John AThe Journal of Physical Chemistry A, vol. 105, (no. 1), pp. 228, 2001-01-00.
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Photoabsorption of dioxasilyrane and silanone groups at the surface of silicaRaghavachari, Krishnan and Pacchioni, GianfrancoThe Journal of Chemical Physics, vol. 114, (no. 10), pp. 4657, 2001-00-00.
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Raman and fluorescence spectra of size-selected, matrix-isolated C14 and C18 neutral carbon clustersRechtsteiner, George⋅Rechtsteiner, George⋅Felix, Christian⋅Felix, Christian⋅Duyne, Richard⋅Duyne, Richard⋅Jarrold, Martin⋅Jarrold, Martin⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Hampe, Oliver⋅Hampe, Oliver⋅Ott, Adina and Ott, AdinaJournal of Physical Chemistry A, vol. 105, (no. 13), pp. 3029, 20010405.
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