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Results: 1-25/108
Authors:
Martin, NH
Brown, JD
Nance, KH
Schaefer, HF
Schleyer, PV
Wang, ZX
Woodcock, HL
Citation: Nh. Martin et al., Analysis of the origin of through-space proton NMR deshielding by selectedorganic functional groups, ORG LETT, 3(24), 2001, pp. 3823-3826
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:
Ignatyev, IS
Schaefer, HF
Citation: Is. Ignatyev et Hf. Schaefer, Stable hexacoordinated neutral complexes between silyl halides and two water or two ammonia molecules: SiX4Y2 (X = H, F, Cl; Y=H2O, NH3), J PHYS CH A, 105(32), 2001, pp. 7665-7671
Authors:
Kenny, JP
Krueger, KM
Rienstra-Kiracofe, JC
Schaefer, HF
Citation: Jp. Kenny et al., C5H4: Pyramidane and its low-lying isomers, J PHYS CH A, 105(32), 2001, pp. 7745-7750
Authors:
Rienstra-Kiracofe, JC
Barden, CJ
Brown, ST
Schaefer, HF
Citation: Jc. Rienstra-kiracofe et al., Electron affinities of polycyclic aromatic hydrocarbons, J PHYS CH A, 105(3), 2001, pp. 524-528
Authors:
Woodcock, HL
Wesolowski, SS
Yamaguchi, Y
Schaefer, HF
Citation: Hl. Woodcock et al., A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2, J PHYS CH A, 105(20), 2001, pp. 5037-5045
Authors:
Timoshkin, AY
Bettinger, HF
Schaefer, HF
Citation: Ay. Timoshkin et al., DFT modeling of chemical vapor deposition of GaN from organogallium precursors. 1. Thermodynamics of elimination reactions, J PHYS CH A, 105(13), 2001, pp. 3240-3248
Authors:
Timoshkin, AY
Bettinger, HF
Schaefer, HF
Citation: Ay. Timoshkin et al., DFT modeling of chemical vapor deposition of GaN from organogallium precursors. 2. Structures of the oligomers and thermodynamics of the association processes, J PHYS CH A, 105(13), 2001, pp. 3249-3258
Authors:
Timoshkin, AY
Suvorov, AV
Schaefer, HF
Citation: Ay. Timoshkin et al., Structural and thermodynamic characteristics of compounds X2MYH2 (M = Al, Ga, In; X = F, Cl, Br. I; Y=N, P, As) formed by hydrogen halide eliminationfrom donor-acceptor complexes X3MYH3, RUSS J G CH, 71(1), 2001, pp. 8-14
Authors:
King, RA
Luthi, HP
Schaefer, HF
Glarner, F
Burger, U
Citation: Ra. King et al., The photohydration of N-alkylypyridinium salts: Theory and experiment, CHEM-EUR J, 7(8), 2001, pp. 1734-1742
Authors:
Ignatyev, IS
Schaefer, HF
Citation: Is. Ignatyev et Hf. Schaefer, Role of hexacoordinated silicon intermediates in the hydrolysis and racemization reactions of silyl halides, ORGANOMETAL, 20(14), 2001, pp. 3113-3121
Authors:
Leininger, ML
Sherrill, CD
Allen, WD
Schaefer, HF
Citation: Ml. Leininger et al., Systematic study of selected diagonalization methods for configuration interaction matrices, J COMPUT CH, 22(13), 2001, pp. 1574-1589
Authors:
Schaefer, HF
Citation: Hf. Schaefer, Computers and molecular quantum mechanics: 1965-2001, a personal perspective, J MOL ST-TH, 573, 2001, pp. 129-137
Authors:
Schaefer, HF
King, RB
Citation: Hf. Schaefer et Rb. King, Unsaturated binuclear homoleptic metal carbonyls M-2(CO)(x)(M = Fe, Co, Ni; x = 5, 6, 7, 8). Are multiple bonds between transition metals possible for these molecules?, PUR A CHEM, 73(7), 2001, pp. 1059-1073
Authors:
Brinkmann, NR
Rienstra-Kiracofe, JC
Schaefer, HF
Citation: Nr. Brinkmann et al., Electron affinities of cyano-substituted ethylenes, MOLEC PHYS, 99(8), 2001, pp. 663-675
Authors:
Li, GL
Li, QS
Xu, WG
Xie, YM
Schaefer, HF
Citation: Gl. Li et al., Structures, thermochemistry, and electron affinities of the disilicon fluorides, Si2Fn/Si2Fn- (n=1-6), MOLEC PHYS, 99(12), 2001, pp. 1053-1074
Authors:
Timoshkin, AY
Bettinger, HF
Schaefer, HF
Citation: Ay. Timoshkin et al., A theoretical approach to the single-source precursor concept: quantum chemical modeling of gas-phase reactions, J CRYST GR, 222(1-2), 2001, pp. 170-182
Authors:
Pak, C
Wesolowski, SS
Rienstra-Kiracofe, JC
Yamaguchi, Y
Schaefer, HF
Citation: C. Pak et al., What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?, J CHEM PHYS, 115(5), 2001, pp. 2157-2164
Authors:
Sari, L
Yamaguchi, Y
Schaefer, HF
Citation: L. Sari et al., Coupled cluster study of the (X)over-tilde(2)Pi and (A)over-tilde(2)Sigma(+) electronic states of the HCGe radical: Renner-Teller splitting and the effects of relativistic corrections, J CHEM PHYS, 115(13), 2001, pp. 5932-5942
Authors:
Stahl, F
Schleyer, PV
Bettinger, HF
Kaiser, RI
Lee, YT
Schaefer, HF
Citation: F. Stahl et al., Reaction of the ethynyl radical, C2H, with methylacetylene, CH3CCH, under single collision conditions: Implications for astrochemistry, J CHEM PHYS, 114(8), 2001, pp. 3476-3487
Authors:
Kaiser, RI
Chiong, CC
Asvany, O
Lee, YT
Stahl, F
Schleyer, PV
Schaefer, HF
Citation: Ri. Kaiser et al., Chemical dynamics of d1-methyldiacetylene (CH3CCCCD; X (1)A(1)) and d1-ethynylallene (H2CCCH(C2D); X (1)A ') formation from reaction of C2D(X (2)Sigma(+)) with methylacetylene, CH3CCH(X (1)A(1)), J CHEM PHYS, 114(8), 2001, pp. 3488-3496
Authors:
Valeev, EF
Allen, WD
Schaefer, HF
Csaszar, AG
Citation: Ef. Valeev et al., The second-order Moller-Plesset limit for the barrier to linearity of water, J CHEM PHYS, 114(7), 2001, pp. 2875-2878
Authors:
Brinkmann, NR
Wesolowski, SS
Schaefer, HF
Citation: Nr. Brinkmann et al., Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals, J CHEM PHYS, 114(7), 2001, pp. 3055-3064
Authors:
Sattelmeyer, KW
Schaefer, HF
Stanton, JF
Citation: Kw. Sattelmeyer et al., The equilibrium structure of the ammonium radical Rydberg ground state, J CHEM PHYS, 114(22), 2001, pp. 9863-9865
Authors:
Sari, L
Gonzales, JM
Yamaguchi, Y
Schaefer, HF
Citation: L. Sari et al., The (X)over-tilde (2)Pi and (A)over-tilde (2)Sigma(+) electronic states ofthe HCSi radical: Characterization of the Renner-Teller effect in the ground state, J CHEM PHYS, 114(10), 2001, pp. 4472-4478