362 Publications (Page 6 of 15)
2010
Quaternary Amine-Induced Peptide Degradation via Cyclization
Than, Chistopher Trong-LinhFerguson, Glen Allen and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 114, (no. 1), pp. 485, 2010-Jan-14. | Journal Article
2009
Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations.
Mayhall, Nicholas JRothgeb, David WHossain, EkramRaghavachari, Krishnan and Jarrold, Caroline C
The Journal of chemical physics, vol. 130, (no. 12), pp. 124313, 2009/Mar/28. | Journal Article
 
First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances
Labat, FrédéricCiofini, IlariaHratchian, Hrant PFrisch, MikeRaghavachari, Krishnan and Adamo, Carlo
Journal of the American Chemical Society, vol. 131, (no. 40), pp. 14298, 2009-Oct-14. | Journal Article
 
Interaction of Lewis Acids with Si(100)-2×1 and Ge(100)-2×1 Surfaces
Ferguson, Glen AllenDas, Ujjal and Raghavachari, Krishnan
The Journal of Physical Chemistry C, vol. 113, (no. 23), pp. 10150, 2009-06-11. | Journal Article
 
Investigation of Gaussian4 theory for transition metal thermochemistry.
Mayhall, Nicholas JRaghavachari, KrishnanRedfern, Paul C and Curtiss, Larry A
The journal of physical chemistry. A, vol. 113, (no. 17), pp. 5170-5, 2009/Apr/30. | Journal Article
 
Line Growth on the H/Si(100)-2 × 1 Surface: Density Functional Study of Allylic Mercaptan Reaction Mechanisms
Ferguson, Glen AllenThan, Christopher Trong-Linh and Raghavachari, Krishnan
The Journal of Physical Chemistry C, vol. 113, (no. 43), pp. 18822, 2009-10-29. | Journal Article
 
Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations
Das, Ujjal and Raghavachari, Krishnan
Journal of computational chemistry, vol. 30, (no. 12), pp. 1881, 2009-Sep. | Journal Article
 
Strong CH⋅⋅⋅Halide Hydrogen Bonds from 1,2,3-Triazoles Quantified Using Pre-Organized and Shape-Persistent Triazolophanes
Bandyopadhyay, IndrajitBandyopadhyay, IndrajitRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar H and Flood, Amar H
ChemPhysChem, vol. 10, (no. 14), pp. 2540, 2009-10-05. | Journal Article
 
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 WHossain, EkramMayhall, Nicholas JRaghavachari, Krishnan and Jarrold, Caroline C
The Journal of chemical physics, vol. 131, (no. 14), pp. 144306, 2009/Oct/14. | Journal Article
 
The Structure and Vibrational Spectrum of the Si(111)−H/Cl Surface
Ferguson, Glen AllenRivillon, SandrineChabal, Yves and Raghavachari, Krishnan
The Journal of Physical Chemistry C, vol. 113, (no. 52), pp. 21720, 2009-12-31. | Journal Article
 
Unusual products observed in gas-phase WxOy−+H2O and D2O reactions
Rothgeb, David WRothgeb, David WHossain, EkramHossain, EkramKuo, Angela TKuo, Angela TTroyer, Jennifer LTroyer, Jennifer LJarrold, Caroline ChickJarrold, Caroline CMayhall, Nicholas JMayhall, Nicholas JRaghavachari, Krishnan and Raghavachari, Krishnan
The Journal of Chemical Physics, vol. 130, (no. 12), pp. 124314, 2009-03-28. | Journal Article
 
Water reactivity with tungsten oxides: H 2 production and kinetic traps
Raghavachari, KrishnanJarrold, CarolineRothgeb, DavidHossain, EkramMayhall, Nicholas JMayhall, NicholasRothgeb, David WHossain, EkramJarrold, Caroline C and Raghavachari, Krishnan
Journal of Chemical Physics, vol. 131, (no. 14), pp. 144302-8, 2009-10-12. | Journal Article
2008
Adsorbate−Surface Phonon Interactions in Deuterium-Passivated Si(111)-(1 × 1)
Ferguson, G. ARaghavachari, KrishnanMichalak, David J and Chabal, Yves
The Journal of Physical Chemistry C, vol. 112, (no. 4), pp. 1039, 2008-01-00. | Journal Article
 
Al5O4: A Superatom with Potential for New Materials Design
Das, Ujjal and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 4, (no. 12), pp. 2019, 2008-Dec-09. | Journal Article
 
Applications and assessment of QM:QM electronic embeddingusing generalized asymmetric Mulliken atomic charges
Parandekar, PriyaHratchian, Hrant and Raghavachari, Krishnan
Journal of Chemical Physics, vol. 129, (no. 14), pp. 145101-10, 2008-10-10. | Journal Article
 
Electronic and vibrational analysis of porphyrazine liquid-crystalline structure: Toward photochemical phase switching
Dye, David FDye, David FRaghavachari, KrishnanRaghavachari, KrishnanZaleski, Jeffrey M and Zaleski, Jeffrey M
Inorganica Chimica Acta, vol. 361, (no. 4), pp. 1186, 2008. | Journal Article
 
In-Rich Surface Growth on P-Rich InP(001) (2 × 1) Surface: Structural and Mechanistic Study
Bandyopadhyay, Indrajit and Raghavachari, Krishnan
The Journal of Physical Chemistry C, vol. 112, (no. 15), pp. 6026, 2008-04-00. | Journal Article
 
QM:QM electronic embedding using Mulliken atomic charges:Energies and analytic gradients in an ONIOM framework
Vreven, ThomFrisch, MichaelParandekar, PriyaHratchian, Hrant and Raghavachari, Krishnan
Journal of Chemical Physics, vol. 128, (no. 3), pp. 034107-11, 2008-01-16. | Journal Article
 
Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn.
Mayhall, Nicholas JMayhall, N.J.Raghavachari, KrishnanRaghavachari, K.Redfern, Paul CRedfern, P.C.Curtiss, L.A.Curtiss, Larry ARassolov, Vitaly and Rassolov, V.
The Journal of chemical physics, vol. 128, (no. 14), pp. 144122, 2008/Apr/14. | Journal Article
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) salen
Raess, Philipp WRaess, Philipp WMubarak, Mohammad SMubarak, Mohammad SIschay, Michael AIschay, Michael AFoley, Matthew PFoley, Matthew PJennermann, Theodore BJennermann, Theodore BRaghavachari, KrishnanRaghavachari, KrishnanPeters, Dennis G and Peters, Dennis G
Journal of Electroanalytical Chemistry, vol. 603, (no. 1), pp. 134, 2007. | Journal Article
 
Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111).
Ferguson, Glen A and Raghavachari, Krishnan
The Journal of chemical physics, vol. 127, (no. 19), pp. 194706, 2007/Nov/21. | Journal Article
 
Gaussian-4 theory
Curtiss, LarryRedfern, Paul and Raghavachari, Krishnan
Journal of Chemical Physics, vol. 126, (no. 8), pp. 084108-12, 2007-02-28. | Journal Article
 
Gaussian-4 theory.
Curtiss, Larry ARedfern, Paul C and Raghavachari, Krishnan
The Journal of chemical physics, vol. 126, (no. 8), pp. 084108, 2007/Feb/28. | Journal Article
 
Gaussian-4 theory using reduced order perturbation theory.
Curtiss, Larry ARedfern, Paul C and Raghavachari, Krishnan
The Journal of chemical physics, vol. 127, (no. 12), pp. 124105, 2007/Sep/28. | Journal Article
 
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, Krishnan
Journal of Chemical Physics, vol. 127, (no. 15), 2007-10-21. | Journal Article