366 Publications (Page 9 of 15)
2001
Raman and Fluorescence Spectra of Size-Selected, Matrix-Isolated C14and C18Neutral Carbon Clusters
Rechtsteiner, Gregory A⋅Rechtsteiner, Gregory A⋅Felix, Christian⋅Felix, Christian⋅Ott, Adina K⋅Ott, Adina K⋅Hampe, Oliver⋅Hampe, Oliver⋅Van Duyne, Richard P⋅Van Duyne, Richard P⋅Jarrold, Martin F⋅Jarrold, Martin F⋅Raghavachari, Krishnan and Raghavachari, Krishnan
The Journal of Physical Chemistry A, vol. 105, (no. 13), pp. 3033, 2001-04-00. | Journal Article
 
Role of Interdimer Interactions in NH3 Dissociation on Si(100)-(2×1)
Chabal, Y.⋅Queeney, K. and Raghavachari, Krishnan
2001. | Journal Article
 
Role of Interdimer Interactions inNH3Dissociation onSi(100)−(2×1)
Queeney, K. T⋅Chabal, Y. J and Raghavachari, Krishnan
Physical Review Letters, vol. 86, (no. 6), pp. 1049, 2001-02-00. | Journal Article
 
Thiophene-Phenylene and Thiophene-Thiazole Oligomeric Semiconductors with High Field-Effect Transistor On/Off Ratios
Hong, X. Michael⋅Katz, Howard E⋅Lovinger, Andrew J⋅Wang, Bo-Cheng and Raghavachari, Krishnan
Chemistry of Materials, vol. 13, (no. 12), pp. 4691, 2001-12-00. | Journal Article
 
Water-saturated Si(100)-(2×1): Kinetic Monte Carlo simulations of thermal oxygen incorporation
Estève, A⋅Chabal, Y. J⋅Raghavachari, Krishnan⋅Weldon, M. K⋅Queeney, K. T and Djafari Rouhani, M
Journal of Applied Physics, vol. 90, (no. 12), pp. 6005, 2001-12-15. | Journal Article
2000
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
Curtiss, Larry A⋅Raghavachari, Krishnan⋅Redfern, Paul C and Pople, John A
The Journal of Chemical Physics, vol. 112, (no. 17), pp. 7383, 2000-05-00. | Journal Article
 
Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16Alkanes
Redfern, Paul C⋅Zapol, Peter⋅Curtiss, Larry A and Raghavachari, Krishnan
The Journal of Physical Chemistry A, vol. 104, (no. 24), pp. 5854, 2000-06-00. | Journal Article
 
Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems
Raghavachari, Krishnan⋅Pasquarello, Alfredo⋅Eng, Joseph and Hybertsen, Mark S
Applied Physics Letters, vol. 76, (no. 26), pp. 3875, 2000-06-26. | Journal Article
 
Gaussian-3 theory using scaled energies
Curtiss, Larry A⋅Raghavachari, Krishnan⋅Redfern, Paul C and Pople, John A
The Journal of Chemical Physics, vol. 112, (no. 3), pp. 1132, 2000-01-15. | Journal Article
 
New Structural Model forSi/SiO2Interfaces Derived from Spherosiloxane Clusters: Implications for Si2pPhotoemission Spectroscopy
Raghavachari, Krishnan and Eng, Joseph
Physical Review Letters, vol. 84, (no. 5), pp. 938, 2000-01-00. | Journal Article
 
Perspective on "Density functional thermochemistry. III. The role of exact exchange"
Raghavachari, Krishnan
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 103, (no. 3-4), pp. 363, 2000-02-09. | Journal Article
 
Si–H bending modes as a probe of local chemical structure: Thermal and chemical routes to decomposition of H2O on Si(100)-(2×1)
Weldon, M. K⋅Queeney, K. T⋅Gurevich, A. B⋅Stefanov, B. B⋅Chabal, Y. J and Raghavachari, Krishnan
The Journal of Chemical Physics, vol. 113, (no. 6), pp. 2446, 2000-08-08. | Journal Article
1999
Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation
Curtiss, Larry A⋅Redfern, Paul C⋅Raghavachari, Krishnan and Pople, John A
Chemical Physics Letters, vol. 313, (no. 3), pp. 607, 1999. | Journal Article
 
Gaussian-3 theory using coupled cluster energies
Curtiss, Larry A⋅Raghavachari, Krishnan⋅Redfern, Paul C⋅Baboul, Anwar G and Pople, John A
Chemical Physics Letters, vol. 314, (no. 1-2), pp. 107, 1999-11-26. | Journal Article
 
Gaussian-3 theory using density functional geometries and zero-point energies
Baboul, Anwar G⋅Curtiss, Larry A⋅Redfern, Paul C and Raghavachari, Krishnan
The Journal of Chemical Physics, vol. 110, (no. 16), pp. 7657, 1999-04-22. | Journal Article
 
Gaussian-3 theory using reduced Mo/ller-Plesset order
Curtiss, Larry A⋅Redfern, Paul C⋅Raghavachari, Krishnan⋅Rassolov, Vitaly and Pople, John A
The Journal of Chemical Physics, vol. 110, (no. 10), pp. 4709, 1999-03-08. | Journal Article
 
Photoabsorption of the peroxide linkage defect in silicate glasses
Stefanov, Boris B and Raghavachari, Krishnan
The Journal of Chemical Physics, vol. 111, (no. 17), pp. 8042, 1999-11-00. | Journal Article
 
Spectroscopic studies of H-decorated interstitials and vacancies in thin-film silicon exfoliation
Chabal, Yves⋅Weldon, Markus⋅Caudano, Yves⋅Stefanov, Boris and Raghavachari, Krishnan
Physica B, 1999. | Journal Article
1998
An infrared study of H8Si8O12 cluster adsorption on Si(100) surfaces
Eng, Joseph⋅Raghavachari, Krishnan⋅Struck, Lisa M⋅Chabal, Yves J⋅Bent, Brian E⋅Banaszak-Holl, Mark M⋅McFeely, F. R⋅Michaels, Amy M⋅Flynn, George W⋅Christman, Stan B⋅Chaban, Ed E⋅Williams, Gwyn P⋅Radermacher, Klaus and Mantl, Siegfried
The Journal of Chemical Physics, vol. 108, (no. 20), pp. 8688, 1998-05-22. | Journal Article
 
An infrared study of H8Si8O12H8Si8O12 cluster adsorption on Si(100) surfaces
Eng, Joseph⋅Raghavachari, Krishnan⋅Struck, Lisa⋅Chabal, Yves⋅Bent, Brian⋅Banaszak-Holl, Mark⋅McFeely, F.⋅Michaels, Amy⋅Flynn, George⋅Christman, Stan⋅Chaban, Ed⋅Williams, Gwyn⋅Radermacher, Klaus and Mantl, Siegfried
1998-05-22. | Journal Article
 
Assessment of complete basis set methods for calculation of enthalpies of formation
Curtiss, Larry A⋅Raghavachari, Krishnan⋅Redfern, Paul C and Stefanov, Boris B
The Journal of Chemical Physics, vol. 108, (no. 2), pp. 697, 1998-01-08. | Journal Article
 
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
Curtiss, Larry A⋅Redfern, Paul C⋅Raghavachari, Krishnan and Pople, John A
The Journal of Chemical Physics, vol. 109, (no. 1), pp. 55, 1998-07-00. | Journal Article
 
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
Curtiss, L.A.⋅Curtiss, Larry A⋅Raghavach Ari, K.⋅Raghavachari, Krishnan⋅Redfern, Paul C⋅Redfern, P.C.⋅Rassolov, Vitaly⋅Rassolov, V.⋅Pople, J.A. and Pople, John A
The Journal of Chemical Physics, vol. 109, (no. 18), pp. 7776, 1998-11-08. | Journal Article
 
Heterogeneous nucleation of oxygen on silicon: Hydroxyl-mediated interdimer coupling onSi(100)−(2×1)
Gurevich, Alejandra B⋅Stefanov, Boris B⋅Weldon, Marcus K⋅Chabal, Yves J and Raghavachari, Krishnan
Physical Review B, vol. 58, (no. 20), pp. R13437, 1998-11-00. | Journal Article
 
Pathways for initial water-induced oxidation of Si(100)
Stefanov, Boris B and Raghavachari, Krishnan
Applied Physics Letters, vol. 73, (no. 6), pp. 826, 1998-08-10. | Journal Article