360 Publications (Page 7 of 15)
2007
Two Methanes are Better than One:  A Density Functional Theory Study of the Reactions of Mo2Oy-(y= 2−5) with Methane
Mayhall, Nicholas J and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 111, (no. 33), pp. 8217, 2007-Aug-23. | Journal Article
2006
Addition of NH{sub 3} to Al{sub 3}O{sub 3}{sup -}
Wyrwas, RichardWyrwas, RichardJarrold, CarolineJarrold, CarolineDas, UjjalDas, UjjalRaghavachari, Krishnan and Raghavachari, Krishnan
Journal of Chemical Physics, vol. 124, (no. 20), 2006-05-28. | Journal Article
 
Al-H bond formation in hydrated aluminum oxide cluster anions.
Das, Ujjal and Raghavachari, Krishnan
The Journal of chemical physics, vol. 124, (no. 2), pp. 021101, 2006/Jan/14. | Journal Article
 
Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study.
Herbert, Holly EHalls, Mathew DHratchian, Hrant P and Raghavachari, Krishnan
The journal of physical chemistry. B, vol. 110, (no. 7), pp. 3336-43, 2006/Feb/23. | Journal Article
 
Phosphine and tertiarybutylphosphine adsorption on the indium-rich InP (001)-(2X4) surface
Woo, R. LDas, U.Cheng, S. FChen, G.Raghavachari, Krishnan and Hicks, Robert F
Surface Science, vol. 600, (no. 21), pp. 4888-4895, 2006. | Journal Article
 
The emergence of collective vibrations in cluster models: quantum chemical study of the methyl-terminated Si(111) surface.
Ferguson, Glen A and Raghavachari, Krishnan
The Journal of chemical physics, vol. 125, (no. 15), pp. 154708, 2006/Oct/21. | Journal Article
2005
Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations.
Das, UjjalRaghavachari, Krishnan and Jarrold, Caroline C
The Journal of chemical physics, vol. 122, (no. 1), pp. 14313, 2005/Jan/1. | Journal Article
 
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies.
Curtiss, Larry ARedfern, Paul C and Raghavachari, Krishnan
The Journal of chemical physics, vol. 123, (no. 12), pp. 124107, 2005/Sep/22. | Journal Article
 
Carbon Nanotube Inner Phase Chemistry:  The Cl-Exchange SN2 Reaction
Halls, Mathew D and Raghavachari, Krishnan
Nano letters, vol. 5, (no. 10), pp. 1866, 2005-Oct. | Journal Article
 
Chlorination of hydrogen-terminated silicon (111) surfaces
Rivillon, SandrineChabal, Yves JWebb, Lauren JMichalak, David JLewis, Nathan SHalls, Mathew D and Raghavachari, Krishnan
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, vol. 23, (no. 4), pp. 1106, 20050700. | Journal Article
 
Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations.
Chatterjee, BappadityaAkin, F AJarrold, Caroline C and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 109, (no. 31), pp. 6880-6, 2005/Aug/11. | Journal Article
 
Hafnium oxide and zirconium oxide atomic layer deposition: initial precursor and potential side-reaction product pathways with H/Si(100)-2 x 1
Fenno, Ryan DHalls, Mathew D and Raghavachari, Krishnan
The journal of physical chemistry. B, vol. 109, (no. 11), pp. 4976, 2005-Mar-24. | Journal Article
 
Hafnium oxide and zirconium oxide atomic layer deposition: Initial precursor and potential side-reaction product pathways with H/Si-2x1
Fenno, RyanHalls, Mathew and Raghavachari, Krishnan
Journal of Physical Chemistry B, vol. 109, (no. 11), pp. 4969, 20050324. | Journal Article
 
Hafnium Oxide and Zirconium Oxide Atomic Layer Deposition:  Initial Precursor and Potential Side-Reaction Product Pathways with H/Si(100)-2×1
Fenno, Ryan DHalls, Mathew D and Raghavachari, Krishnan
The Journal of Physical Chemistry B, vol. 109, (no. 11), pp. 4976, 2005-03-00. | Journal Article
 
Probing occupied states of the molecular layer in Au-alkanedithiol-GaAs diodes.
Hsu, Julia WLang, David VWest, Kenneth WLoo, Yueh-LinHalls, Mathew D and Raghavachari, Krishnan
The journal of physical chemistry. B, vol. 109, (no. 12), pp. 5719-23, 2005/Mar/31. | Journal Article
 
Structures of Mo2Oy− and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations
Yoder, Bruce LYoder, BruceYoder, Bruce LMaze, Joshua TMaze, Joshua TMaze, Joshua TRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanJarrold, Caroline CJarrold, Caroline Chick and Jarrold, Caroline Chick
The Journal of chemical physics, vol. 122, (no. 9), pp. 094313, 2005-Mar-01. | Journal Article
2004
Atomic Layer Deposition Growth Reactions of Al2O3on Si(100)-2×1
Halls, Mathew D and Raghavachari, Krishnan
The Journal of Physical Chemistry B, vol. 108, (no. 13), pp. 4062, 2004-04-00. | Journal Article
 
Atomic layer deposition growth reactions of Al2O3 on Si -2x1
Halls, Matthew and Raghavachari, Krishnan
Journal of Physical Chemistry B, vol. 108, (no. 13), pp. 4058, 20040401. | Journal Article
 
Importance of steric effects in cluster models of silicon surface chemistry: ONIOM studies of the atomic layer deposition
Halls, Mathew and Raghavachari, Krishnan
Journal of Physical Chemistry A, vol. 108, (no. 15), pp. 2982, 20040415. | Journal Article
 
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, Krishnan
The Journal of Physical Chemistry A, vol. 108, (no. 15), pp. 2987, 2004-04-00. | Journal Article
 
Infrared intensities of nu-2x1: Effect of O incorporation and agglomeration
Halls, Mathew and Raghavachari, Krishnan
Journal of Physical Chemistry B, vol. 108, (no. 50), pp. 19388, 20041216. | Journal Article
 
Infrared Intensities of ν(Si−H) on H/Si(100)-2×1:  Effect of O Incorporation and Agglomeration
Halls, Mathew D and Raghavachari, Krishnan
The Journal of Physical Chemistry B, vol. 108, (no. 50), pp. 19391, 2004-12-00. | Journal Article
 
Photochemical Stability of Pentacene and a Substituted Pentacene in Solution and in Thin Films
Maliakal, AshokRaghavachari, KrishnanKatz, HowardChandross, Edwin and Siegrist, Theo
Chemistry of Materials, vol. 16, (no. 24), pp. 4986, 2004-11-00. | Journal Article
 
Quantum chemical studies of semiconductor surface chemistry using cluster models
Raghavachari, Krishnan and Halls, Mathew D
Molecular Physics, vol. 102, (no. 4), pp. 393, 2/20/2004. | Journal Article
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 PtCO
Chatterjee, BappadityaChatterjee, BappadityaAkin, F. AhuAkin, F. AhuJarrold, Caroline ChickJarrold, Caroline ChickRaghavachari, Krishnan and Raghavachari, Krishnan
The Journal of Chemical Physics, vol. 119, (no. 20), pp. 10599, 2003-11-22. | Journal Article