366 Publications (Page 10 of 15)
1998
Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters
Ott, Adina K⋅Ott, Adina K⋅Rechtsteiner, Gregory A⋅Rechtsteiner, Gregory A⋅Felix, Christian⋅Felix, Christian⋅Hampe, Oliver⋅Hampe, Oliver⋅Jarrold, Martin F⋅Jarrold, Martin F⋅Van Duyne, Richard P⋅Van Duyne, Richard P⋅Raghavachari, Krishnan and Raghavachari, Krishnan
The Journal of Chemical Physics, vol. 109, (no. 22), pp. 9655, 1998-12-08. | Journal Article
 
Silicon Epoxide: Unexpected Intermediate during Silicon Oxide Formation
Stefanov, Boris B⋅Gurevich, Alejandra B⋅Weldon, Marcus K⋅Raghavachari, Krishnan and Chabal, Yves. J
Physical Review Letters, vol. 81, (no. 18), pp. 3911, 1998-11-00. | Journal Article
 
Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a Probe of G3 Theory
Ruscic, Branko⋅Michael, Joe V⋅Redfern, Paul C⋅Curtiss, Larry A and Raghavachari, Krishnan
The Journal of Physical Chemistry A, vol. 102, (no. 52), pp. 10899, 1998-12-00. | Journal Article
 
Spectroscopic and theoretical investigations of hydrogen-induced exfoliation of silicon : Si-H bending modes
Caudano, Yves⋅Weldon, Markus⋅Chabal, Yves⋅Stefanov, Boris⋅Raghavachari, Krishnan⋅Jacobson, D⋅Christman, Stan and Chaban, Ed
Proc. Fourth Int. Symp. On Semiconductor Wafer Bonding : Science, Technology and Applications, 1998. | Journal Article
1997
Accurate density functional thermochemistry for larger molecules
RAGHAVACHARI, KRISHNAN⋅STEFANOV, BORIS and CURTISS, LARRY
Molecular Physics, vol. 91, (no. 3), pp. 559, 1997-06-20. | Journal Article
 
Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies
Raghavachari, Krishnan⋅Stefanov, Boris B and Curtiss, Larry A
The Journal of Chemical Physics, vol. 106, (no. 16), pp. 6767, 1997-04-22. | Journal Article
 
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
Curtiss, Larry A⋅Raghavachari, Krishnan⋅Redfern, Paul C and Pople, John A
The Journal of Chemical Physics, vol. 106, (no. 3), pp. 1079, 1997-01-15. | Journal Article
 
A vibrational study of ethanol adsorption on Si(100)
Eng, Jr, Joseph⋅Raghavachari, Krishnan⋅Struck, Lisa M⋅Chabal, Yves J⋅Bent, Brian E⋅Flynn, George W⋅Christman, Stan B⋅Chaban, Ed E⋅Williams, Gwyn P⋅Radermacher, Klaus and Mantl, Siegfried
The Journal of Chemical Physics, vol. 106, (no. 23), pp. 9898, 1997-06-15. | Journal Article
 
Cluster models for the photoabsorption of divalent defects in silicate glasses: Basis set and cluster size dependence
Stefanov, Boris B and Raghavachari, Krishnan
Applied Physics Letters, vol. 71, (no. 6), pp. 772, 1997-08-11. | Journal Article
 
InitialH2O-induced Oxidation of Si(100)–(2×1)
Weldon, Marcus K⋅Stefanov, Boris B⋅Raghavachari, Krishnan and Chabal, Y. J
Physical Review Letters, vol. 79, (no. 15), pp. 2854, 1997-10-00. | Journal Article
 
Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation
Curtiss, Larry A⋅Raghavachari, Krishnan⋅Redfern, Paul C and Pople, John A
Chemical Physics Letters, vol. 270, (no. 5), pp. 426, 1997. | Journal Article
 
Oxidation of Si(100)2 × 1: thermodynamics of oxygen insertion and migration
Stefanov, Boris B and Raghavachari, Krishnan
Surface Science, vol. 389, (no. 1), pp. L1164, 1997. | Journal Article
 
Photoabsorption and photoluminescence of divalent defects in silicate and germanosilicate glasses: First-principles calculations
Zhang, B. L and Raghavachari, Krishnan
Physical Review B, vol. 55, (no. 24), pp. R15996, 1997-06-00. | Journal Article
 
Photoabsorption of the neutral oxygen vacancy in silicate and germanosilicate glasses: First-principles calculations
Stefanov, Boris B and Raghavachari, Krishnan
Physical Review B, vol. 56, (no. 9), pp. 5038, 1997-09-00. | Journal Article
1996
Electron Correlation Effects in Molecules
Raghavachari, Krishnan and Anderson, James B
The Journal of Physical Chemistry, vol. 100, (no. 31), pp. 12973, 1996-01-00. | Journal Article
 
Structure and Stability of Molecular Carbon: Importance of Electron Correlation
Grossman, Jeffrey C⋅Grossman, Jeffrey C⋅Mitas, Lubos⋅Mitas, Lubos⋅Raghavachari, Krishnan and Raghavachari, Krishnan
Physical Review Letters, vol. 76, (no. 6), pp. 1006, 1996-02-00. | Journal Article
 
Vibrational interactions at surfaces: H2O on Si(100)
Raghavachari, Krishnan⋅Chabal, Y.J and Struck, Lisa M
Chemical Physics Letters, vol. 252, (no. 3-4), pp. 235, 1996-04-00. | Journal Article
1995
Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies
Curtiss, Larry A⋅Raghavachari, Krishnan and Pople, John A
The Journal of Chemical Physics, vol. 103, (no. 10), pp. 4200, 1995-09-08. | Journal Article
 
Reactions of divalent Ge in hydrogen loaded germanosilicate optical fibers: Identification of a new monohydride defect
Zhang, Bulin and Raghavachari, Krishnan
Applied Physics Letters, vol. 66, (no. 20), pp. 2660, 1995-05-15. | Journal Article
 
Si.sub.3i-[cedilla]Si.sub.7. Experimental and theoretical infrared spectra
Li, S⋅Van Zee, R.J⋅Weltner, W and Raghavachari, Krishnan
Chemical Physics Letters, vol. 243, (no. 3-4), pp. 275, 19950915. | Journal Article
1994
First-principles study of the thermal reactions of H2 with germanosilicate optical fibers
Raghavachari, Krishnan and Zhang, Bulin
Journal of Non-Crystalline Solids, vol. 180, (no. 1), pp. 83, 1994-12-00. | Journal Article
 
Isomers of C24. Density functional studies including gradient corrections
Raghavachari, Krishnan⋅Zhang, Bulin⋅Pople, John A⋅Johnson, B.G and Gill, P.M.W
Chemical Physics Letters, vol. 220, (no. 6), pp. 390, 1994-08-00. | Journal Article
 
Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3
Nguyen, Kiet A⋅Gordon, Mark S and Raghavachari, Krishnan
The Journal of Physical Chemistry, vol. 98, (no. 27), pp. 6713, 1994-07-00. | Journal Article
1993
Electronic and geometric structure of C72
Raghavachari, Krishnan
Zeitschrift f r Physik D Atoms, Molecules and Clusters, vol. 26, (no. S1), pp. 263, 1993-03-00. | Journal Article
 
Electrostatic potential, polarization, shielding, and charge transfer in endohedral complexes of the C60, C70, C76, C78, C82, and C84 clusters
Cioslowski, Jerzy and Raghavachari, Krishnan
The Journal of Chemical Physics, vol. 98, (no. 11), pp. 8741, 1993-06-00. | Journal Article