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Results: 1-25/60
Authors:
Glinka, YD
Zyubin, AS
Mebel, AM
Lin, SH
Hwang, LP
Chen, YT
Citation: Yd. Glinka et al., Photoluminescence properties of silica-based mesoporous materials similar to those of nanoscale silicon, EUR PHY J D, 16(1-3), 2001, pp. 279-283
Authors:
Kaiser, RI
Le, TN
Nguyen, TL
Mebel, AM
Balucani, N
Lee, YT
Stahl, F
Schleyer, PV
Schaefer, HF
Citation: Ri. Kaiser et al., A combined crossed molecular beam and ab initio investigation of C-2 and C-3 elementary reactions with unsaturated hydrocarbons - pathways to hydrogen deficient hydrocarbon radicals in combustion flames, FARADAY DIS, 119, 2001, pp. 51-66
Authors:
Xia, WS
Zhu, RS
Lin, MC
Mebel, AM
Citation: Ws. Xia et al., Low-energy paths for the unimolecular decomposition of CH3OH: A G2M/statistical theory study, FARADAY DIS, 119, 2001, pp. 191-205
Authors:
Hwang, DY
Mebel, AM
Citation: Dy. Hwang et Am. Mebel, Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study, J PHYS CH A, 105(45), 2001, pp. 10433-10438
Authors:
Balucani, N
Mebel, AM
Lee, YT
Kaiser, RI
Citation: N. Balucani et al., A combined crossed molecular beam and ab initio study of the reactions C-2(X-1 Sigma(+)(g), a(3)Pi(u))+C2H4 -> n-C4H3(X(2)A ')+H(S-2(1/2)), J PHYS CH A, 105(43), 2001, pp. 9813-9818
Authors:
Mebel, AM
Hwang, DY
Citation: Am. Mebel et Dy. Hwang, Theoretical study of the reaction mechanism of Fe atoms with H2O, H2S, O-2and H+, J PHYS CH A, 105(31), 2001, pp. 7460-7467
Authors:
Ngugen, TL
Mebel, AM
Kaiser, RI
Citation: Tl. Ngugen et al., A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species, J PHYS CH A, 105(13), 2001, pp. 3284-3299
Authors:
Le, TN
Lee, HY
Mebel, AM
Kaiser, RI
Citation: Tn. Le et al., Ab initio MO study of the triplet C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4, J PHYS CH A, 105(10), 2001, pp. 1847-1856
Authors:
Nguyen, TL
Le, TN
Mebel, AM
Citation: Tl. Nguyen et al., Thermochemistry of cyclopentadienylidene (c-C5H4, C-2v, B-3(1)), cyclopentadienyl radical (c-C5H5 center dot, C-2v, B-2(1)) and 1,3-cyclopentadiene (c-C5H6, C-2v, (1)A(1)): a theoretical study by the G2M(RCC,MP2) method, J PHYS ORG, 14(3), 2001, pp. 131-138
Authors:
Le, TN
Mebel, AM
Kaiser, RI
Citation: Tn. Le et al., Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical, J COMPUT CH, 22(13), 2001, pp. 1522-1535
Authors:
Charkin, OP
Klimenko, NM
Moran, D
Mebel, AM
Schleyer, PVR
Citation: Op. Charkin et al., Ab initio calculations of X@A(12)H(12)(2-) closo alane and gallane anions with X atoms of inert gases or halogens inside the icosahedral [Al-12] and [Ga-12] clusters, RUSS J IN C, 46(1), 2001, pp. 110-120
Authors:
Rozenbaum, VM
Mebel, AM
Lin, SH
Citation: Vm. Rozenbaum et al., Intermolecular potential and equilibrium orientational states for dimers of non-polar molecules, MOLEC PHYS, 99(22), 2001, pp. 1883-1897
Authors:
Shiu, YJ
Hayashi, M
Mebel, AM
Chen, YT
Lin, SH
Citation: Yj. Shiu et al., Computational formulas for symmetry-forbidden vibronic spectra and their application to n-pi transition in neat acetone, J CHEM PHYS, 115(9), 2001, pp. 4080-4094
Authors:
Mebel, AM
Yahalom, A
Englman, R
Baer, M
Citation: Am. Mebel et al., The study of conical intersections between consecutive pairs of the five lowest (2)A(') states of the C2H molecule, J CHEM PHYS, 115(8), 2001, pp. 3673-3689
Authors:
Balucani, N
Lee, HY
Mebel, AM
Lee, YT
Kaiser, RI
Citation: N. Balucani et al., A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. III. 1,2-butadiene, H2CCCH(CH3) (X(1)A(')) -a non-Rice-Ramsperger-Kassel-Marcus system?, J CHEM PHYS, 115(11), 2001, pp. 5107-5116
Authors:
Kaiser, RI
Mebel, AM
Lee, YT
Chang, AHH
Citation: Ri. Kaiser et al., Unimolecular decomposition of chemically activated triplet C4HD3 complexes: A combined crossed-beam and ab initio study, J CHEM PHYS, 115(11), 2001, pp. 5117-5125
Authors:
Shu, J
Lin, JJ
Wang, CC
Lee, YT
Yang, XM
Nguyen, TL
Mebel, AM
Citation: J. Shu et al., O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond, J CHEM PHYS, 115(1), 2001, pp. 7-10
Authors:
Yeh, YL
Zhang, C
Held, H
Mebel, AM
Wei, X
Lin, SH
Shen, YR
Citation: Yl. Yeh et al., Structure of the acetone liquid/vapor interface, J CHEM PHYS, 114(4), 2001, pp. 1837-1843
Authors:
Nguyen, TL
Mebel, AM
Lin, SH
Citation: Tl. Nguyen et al., The role of the ground and excited potential energy surfaces in the O(D-1 and P-3)+SiH4 reactions: A theoretical study, J CHEM PHYS, 114(24), 2001, pp. 10816-10834
Authors:
Mebel, AM
Hayashi, M
Jackson, WM
Wrobel, J
Green, M
Xu, DD
Lin, SH
Citation: Am. Mebel et al., Branching ratios of C-2 products in the photodissociation of C2H at 193 nm, J CHEM PHYS, 114(22), 2001, pp. 9821-9831
Authors:
Mebel, AM
Lin, MC
Chakraborty, D
Park, J
Lin, SH
Lee, YT
Citation: Am. Mebel et al., Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C6H5 reaction over the ground electronic state, J CHEM PHYS, 114(19), 2001, pp. 8421-8435
Authors:
Mebel, AM
Baer, M
Lin, SH
Citation: Am. Mebel et al., Degenerate conical intersections: The interaction between the 3 (2)A(') and 4 (2)A(') electronic states of C2H as a case study, J CHEM PHYS, 114(12), 2001, pp. 5109-5112
Authors:
Kaiser, RI
Mebel, AM
Lee, YT
Citation: Ri. Kaiser et al., Chemical dynamics of cyclopropynylidyne (c-C3H;(XB2)-B-2) formation from the reaction of C(D-1) with acetylene, C2H2(X (1)Sigma(+)(g)), J CHEM PHYS, 114(1), 2001, pp. 231-239
Authors:
Zyubin, AS
Mebel, AM
Chao, SD
Skodje, RT
Citation: As. Zyubin et al., Reaction dynamics of S(D-1)+H-2/D-2 on a new ab initio potential surface, J CHEM PHYS, 114(1), 2001, pp. 320-330
Authors:
Baer, M
Mebel, AM
Citation: M. Baer et Am. Mebel, Quantization of the ab initio nonadiabatic coupling matrix: The C2H molecule as a case study, INT J QUANT, 85(4-5), 2001, pp. 315-326