360 Publications (Page 6 of 15)
2009
First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell PerformancesLabat, Frédéric⋅Ciofini, Ilaria⋅Hratchian, Hrant P⋅Frisch, Mike⋅Raghavachari, Krishnan and Adamo, CarloJournal of the American Chemical Society, vol. 131, (no. 40), pp. 14298, 2009-Oct-14.
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Interaction of Lewis Acids with Si(100)-2×1 and Ge(100)-2×1 SurfacesFerguson, Glen Allen⋅Das, Ujjal and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 113, (no. 23), pp. 10150, 2009-06-11.
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Investigation of Gaussian4 theory for transition metal thermochemistry.Mayhall, Nicholas J⋅Raghavachari, Krishnan⋅Redfern, Paul C and Curtiss, Larry AThe journal of physical chemistry. A, vol. 113, (no. 17), pp. 5170-5, 2009/Apr/30.
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Line Growth on the H/Si(100)-2 × 1 Surface: Density Functional Study of Allylic Mercaptan Reaction MechanismsFerguson, Glen Allen⋅Than, Christopher Trong-Linh and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 113, (no. 43), pp. 18822, 2009-10-29.
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Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlationsDas, Ujjal and Raghavachari, KrishnanJournal of computational chemistry, vol. 30, (no. 12), pp. 1881, 2009-Sep.
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Strong CH⋅⋅⋅Halide Hydrogen Bonds from 1,2,3-Triazoles Quantified Using Pre-Organized and Shape-Persistent TriazolophanesBandyopadhyay, Indrajit⋅Bandyopadhyay, Indrajit⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H and Flood, Amar HChemPhysChem, vol. 10, (no. 14), pp. 2540, 2009-10-05.
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Termination of the W(2)O(y) (-)+H(2)O/D(2)O-->W(2)O(y+1) (-)+H(2)/D(2) sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects.Rothgeb, David W⋅Hossain, Ekram⋅Mayhall, Nicholas J⋅Raghavachari, Krishnan and Jarrold, Caroline CThe Journal of chemical physics, vol. 131, (no. 14), pp. 144306, 2009/Oct/14.
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The Structure and Vibrational Spectrum of the Si(111)−H/Cl SurfaceFerguson, Glen Allen⋅Rivillon, Sandrine⋅Chabal, Yves and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 113, (no. 52), pp. 21720, 2009-12-31.
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Unusual products observed in gas-phase WxOy−+H2O and D2O reactionsRothgeb, David W⋅Rothgeb, David W⋅Hossain, Ekram⋅Hossain, Ekram⋅Kuo, Angela T⋅Kuo, Angela T⋅Troyer, Jennifer L⋅Troyer, Jennifer L⋅Jarrold, Caroline Chick⋅Jarrold, Caroline C⋅Mayhall, Nicholas J⋅Mayhall, Nicholas J⋅Raghavachari, Krishnan and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 130, (no. 12), pp. 124314, 2009-03-28.
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Water reactivity with tungsten oxides: H 2 production and kinetic trapsRaghavachari, Krishnan⋅Jarrold, Caroline⋅Rothgeb, David⋅Hossain, Ekram⋅Mayhall, Nicholas J⋅Mayhall, Nicholas⋅Rothgeb, David W⋅Hossain, Ekram⋅Jarrold, Caroline C and Raghavachari, KrishnanJournal of Chemical Physics, vol. 131, (no. 14), pp. 144302-8, 2009-10-12.
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2008
Adsorbate−Surface Phonon Interactions in Deuterium-Passivated Si(111)-(1 × 1)Ferguson, G. A⋅Raghavachari, Krishnan⋅Michalak, David J and Chabal, YvesThe Journal of Physical Chemistry C, vol. 112, (no. 4), pp. 1039, 2008-01-00.
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Al5O4: A Superatom with Potential for New Materials DesignDas, Ujjal and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 4, (no. 12), pp. 2019, 2008-Dec-09.
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Applications and assessment of QM:QM electronic embeddingusing generalized asymmetric Mulliken atomic chargesParandekar, Priya⋅Hratchian, Hrant and Raghavachari, KrishnanJournal of Chemical Physics, vol. 129, (no. 14), pp. 145101-10, 2008-10-10.
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Electronic and vibrational analysis of porphyrazine liquid-crystalline structure: Toward photochemical phase switchingDye, David F⋅Dye, David F⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Zaleski, Jeffrey M and Zaleski, Jeffrey MInorganica Chimica Acta, vol. 361, (no. 4), pp. 1186, 2008.
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In-Rich Surface Growth on P-Rich InP(001) (2 × 1) Surface: Structural and Mechanistic StudyBandyopadhyay, Indrajit and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 112, (no. 15), pp. 6026, 2008-04-00.
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QM:QM electronic embedding using Mulliken atomic charges:Energies and analytic gradients in an ONIOM frameworkVreven, Thom⋅Frisch, Michael⋅Parandekar, Priya⋅Hratchian, Hrant and Raghavachari, KrishnanJournal of Chemical Physics, vol. 128, (no. 3), pp. 034107-11, 2008-01-16.
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Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn.Mayhall, Nicholas J⋅Mayhall, N.J.⋅Raghavachari, Krishnan⋅Raghavachari, K.⋅Redfern, Paul C⋅Redfern, P.C.⋅Curtiss, L.A.⋅Curtiss, Larry A⋅Rassolov, Vitaly and Rassolov, V.The Journal of chemical physics, vol. 128, (no. 14), pp. 144122, 2008/Apr/14.
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2007
Catalytic reduction of 1-iodooctane by nickel(I) salen electrogenerated at carbon cathodes in dimethylformamide: Effects of added proton donors and a mechanism involving both metal- and ligand-centered one-electron reduction of nickel(II) salenRaess, Philipp W⋅Raess, Philipp W⋅Mubarak, Mohammad S⋅Mubarak, Mohammad S⋅Ischay, Michael A⋅Ischay, Michael A⋅Foley, Matthew P⋅Foley, Matthew P⋅Jennermann, Theodore B⋅Jennermann, Theodore B⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, Dennis G and Peters, Dennis GJournal of Electroanalytical Chemistry, vol. 603, (no. 1), pp. 134, 2007.
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Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111).Ferguson, Glen A and Raghavachari, KrishnanThe Journal of chemical physics, vol. 127, (no. 19), pp. 194706, 2007/Nov/21.
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Gaussian-4 theoryCurtiss, Larry⋅Redfern, Paul and Raghavachari, KrishnanJournal of Chemical Physics, vol. 126, (no. 8), pp. 084108-12, 2007-02-28.
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Gaussian-4 theory using reduced order perturbation theory.Curtiss, Larry A⋅Redfern, Paul C and Raghavachari, KrishnanThe Journal of chemical physics, vol. 127, (no. 12), pp. 124105, 2007/Sep/28.
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Interaction of water, methanol, and ammonia with Al{sub x}O{sub y}{sup -}: A comparative theoretical study of Al{sub 5}O{sub 4}{sup -} versus Al{sub 3}O{sub 3}{sup -}Das, Ujjal and Raghavachari, KrishnanJournal of Chemical Physics, vol. 127, (no. 15), 2007-10-21.
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Phosphine adsorption on the In-rich InP(001) surface: evidence of surface dative bonds at room temperature.Das, Ujjal⋅Raghavachari, Krishnan⋅Woo, Robyn L and Hicks, RobertLangmuir : the ACS journal of surfaces and colloids, vol. 23, (no. 20), pp. 10109-15, 2007/Sep/25.
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Two methanes are better than one: a density functional theory study of the reactions of [Mo.sub.2][O.sub.y.sup.-] with methaneMayhall, Nicholas and Raghavachari, KrishnanJournal of Physical Chemistry A, vol. 111, (no. 33), pp. 8211, 20070823.
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