AAAAAA
Results: 1-25/27
Authors:
Rechtsteiner, GA
Felix, C
Ott, AK
Hampe, O
Van Duyne, RP
Jarrold, MF
Raghavachari, K
Citation: Ga. Rechtsteiner et al., Raman and fluorescence spectra of size-selected, matrix-isolated C-14 and C-18 neutral carbon clusters, J PHYS CH A, 105(13), 2001, pp. 3029-3033
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Kedziora, GS
Pople, JA
Citation: La. Curtiss et al., On comparison of experimental thermochemical data with G3 theory, J PHYS CH A, 105(1), 2001, pp. 227-228
Authors:
Raghavachari, K
Citation: K. Raghavachari, First-principles quantum chemical investigations of silicon oxidation, SPR S MAT S, 46, 2001, pp. 127-141
Authors:
Queeney, KT
Chabal, YJ
Raghavachari, K
Citation: Kt. Queeney et al., Role of interdimer interactions in NH3 dissociation on Si(100)-(2 x 1), PHYS REV L, 86(6), 2001, pp. 1046-1049
Authors:
Raghavachari, K
Pacchioni, G
Citation: K. Raghavachari et G. Pacchioni, Photoabsorption of dioxasilyrane and silanone groups at the surface of silica, J CHEM PHYS, 114(10), 2001, pp. 4657-4662
Authors:
Curtiss, LA
Redfern, PC
Raghavachari, K
Pople, JA
Citation: La. Curtiss et al., Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies,and Hartree-Fock basis sets, J CHEM PHYS, 114(1), 2001, pp. 108-117
Authors:
Esteve, A
Chabal, YJ
Raghavachari, K
Weldon, MK
Queeney, KT
Rouhani, MD
Citation: A. Esteve et al., Water-saturated Si(100)-(2x1): Kinetic Monte Carlo simulations of thermal oxygen incorporation, J APPL PHYS, 90(12), 2001, pp. 6000-6005
Authors:
Raghavachari, K
Curtiss, LA
Citation: K. Raghavachari et La. Curtiss, Quantum-chemical methods for accurate theoretical thermochemistry, UNDERS CH R, 22, 2001, pp. 67-98
Authors:
Raghavachari, K
Citation: K. Raghavachari, Perspective on "Density functional thermochemistry. III. The role of exactexchange" - Becke AD (1993) J Chem Phys 98:5648-52, THEOR CH AC, 103(3-4), 2000, pp. 361-363
Authors:
Redfern, PC
Zapol, P
Curtiss, LA
Raghavachari, K
Citation: Pc. Redfern et al., Assessment of Gaussian-3 and density functional theories for enthalpies offormation of C-1-C-16 alkanes, J PHYS CH A, 104(24), 2000, pp. 5850-5854
Authors:
Raghavachari, K
Eng, J
Citation: K. Raghavachari et J. Eng, New structural model for Si/SiO2 interfaces derived from spherosiloxane clusters: Implications for Si 2p photoemission spectroscopy, PHYS REV L, 84(5), 2000, pp. 935-938
Authors:
Weldon, MK
Queeney, KT
Gurevich, AB
Stefanov, BB
Chabal, YJ
Raghavachari, K
Citation: Mk. Weldon et al., Si-H bending modes as a probe of local chemical structure: Thermal and chemical routes to decomposition of H2O on Si(100)-(2x1), J CHEM PHYS, 113(6), 2000, pp. 2440-2446
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using scaled energies, J CHEM PHYS, 112(3), 2000, pp. 1125-1132
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Pople, JA
Citation: La. Curtiss et al., Assessment of Gaussian-3 and density functional theories for a larger experimental test set, J CHEM PHYS, 112(17), 2000, pp. 7374-7383
Authors:
Raghavachari, K
Pasquarello, A
Eng, J
Hybertsen, MS
Citation: K. Raghavachari et al., Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems, APPL PHYS L, 76(26), 2000, pp. 3873-3875
Authors:
Weldon, MK
Queeney, KT
Chabal, YJ
Stefanov, BB
Raghavachari, K
Citation: Mk. Weldon et al., Mechanistic studies of silicon oxidation, J VAC SCI B, 17(4), 1999, pp. 1795-1802
Authors:
Chabal, YJ
Weldon, MK
Caudano, Y
Stefanov, BB
Raghavachari, K
Citation: Yj. Chabal et al., Spectroscopic studies of H-decorated interstitials and vacancies in thin-film silicon exfoliation, PHYSICA B, 274, 1999, pp. 152-163
Authors:
Queeney, KT
Chabal, YJ
Weldon, MK
Raghavachari, K
Citation: Kt. Queeney et al., Silicon oxidation and ultra-thin oxide formation on silicon studied by infrared absorption spectroscopy, PHYS ST S-A, 175(1), 1999, pp. 77-88
Authors:
Stefanov, BB
Raghavachari, K
Citation: Bb. Stefanov et K. Raghavachari, Photoabsorption of the peroxide linkage defect in silicate glasses, J CHEM PHYS, 111(17), 1999, pp. 8039-8042
Authors:
Honea, EC
Ogura, A
Peale, DR
Felix, C
Murray, CA
Raghavachari, K
Sprenger, WO
Jarrold, MF
Brown, WL
Citation: Ec. Honea et al., Structures and coalescence behavior of size-selected silicon nanoclusters studied by surface-plasmon-polariton enhanced Raman spectroscopy, J CHEM PHYS, 110(24), 1999, pp. 12161-12172
Authors:
Baboul, AG
Curtiss, LA
Redfern, PC
Raghavachari, K
Citation: Ag. Baboul et al., Gaussian-3 theory using density functional geometries and zero-point energies, J CHEM PHYS, 110(16), 1999, pp. 7650-7657
Authors:
Curtiss, LA
Redfern, PC
Raghavachari, K
Rassolov, V
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using reduced Moller-Plesset order, J CHEM PHYS, 110(10), 1999, pp. 4703-4709
Authors:
Curtiss, LA
Raghavachari, K
Redfern, PC
Baboul, AG
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using coupled cluster energies, CHEM P LETT, 314(1-2), 1999, pp. 101-107
Authors:
Curtiss, LA
Redfern, PC
Raghavachari, K
Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation, CHEM P LETT, 313(3-4), 1999, pp. 600-607
Authors:
Ruscic, B
Michael, JV
Redfern, PC
Curtiss, LA
Raghavachari, K
Citation: B. Ruscic et al., Simultaneous adjustment of experimentally based enthalpies of formation ofCF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory, J PHYS CH A, 102(52), 1998, pp. 10889-10899