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Results: 1-25/65
Authors:
Chen, ZF
Jiao, HJ
Hirsch, A
Thiel, W
Citation: Zf. Chen et al., The 2(N+1)(2) rule for spherical aromaticity: further validation, J MOL MODEL, 7(5), 2001, pp. 161-163
Authors:
Billeter, SR
Hanser, CFW
Mordasini, TZ
Scholten, M
Thiel, W
van Gunsteren, WF
Citation: Sr. Billeter et al., Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase, PHYS CHEM P, 3(5), 2001, pp. 688-695
Authors:
Beckers, H
Burger, H
Paplewski, P
Bogey, M
Demaison, J
Drean, P
Walters, A
Breidung, J
Thiel, W
Citation: H. Beckers et al., Millimeter-wave spectroscopy, high resolution infrared spectrum, ab initiocalculations, and molecular geometry of FPO, PHYS CHEM P, 3(19), 2001, pp. 4247-4257
Authors:
Lin, H
He, SG
Wang, XG
Yuan, LF
Burger, H
D'Eu, JF
Reuter, N
Thiel, W
Citation: H. Lin et al., The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities, PHYS CHEM P, 3(17), 2001, pp. 3506-3517
Authors:
Chen, ZF
Jiao, HJ
Buhl, M
Hirsch, A
Thiel, W
Citation: Zf. Chen et al., Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues, THEOR CH AC, 106(5), 2001, pp. 352-363
Authors:
Chen, ZF
Cioslowski, J
Rao, N
Moncrieff, D
Buhl, M
Hirsch, A
Thiel, W
Citation: Zf. Chen et al., Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms, THEOR CH AC, 106(5), 2001, pp. 364-368
Authors:
Chen, ZF
Reuther, U
Hirsch, A
Thiel, W
Citation: Zf. Chen et al., Theoretical studies on the substitution patterns in heterofullerenes C70-xNx and C70-xBx (x=2-10), J PHYS CH A, 105(34), 2001, pp. 8105-8110
Authors:
Lin, H
Burger, H
He, SG
Yuan, LF
Breidung, J
Thiel, W
Citation: H. Lin et al., Overtones of the Si-H stretching-bending polyad in SiHD3: Internal coordinate force field, ab initio dipole moment surfaces, and band intensities, J PHYS CH A, 105(25), 2001, pp. 6065-6072
Authors:
Dohring, A
Jensen, VR
Jolly, PW
Thiel, W
Weber, JC
Citation: A. Dohring et al., Steric control of the chromium-catalyzed oligomerization of ethylene, MACRO SYMP, 173, 2001, pp. 117-121
Authors:
Asres, K
Bucar, F
Edelsbrunner, S
Kartnig, T
Hoger, G
Thiel, W
Citation: K. Asres et al., Investigations on antimycobacterial activity of some ethiopian medicinal plants, PHYTOTHER R, 15(4), 2001, pp. 323-326
Authors:
Hamprecht, FA
Achleitner, U
Krismer, AC
Lindner, KH
Wenzel, V
Strohmenger, HU
Thiel, W
van Gunsteren, WF
Amann, A
Citation: Fa. Hamprecht et al., Fibrillation power, an alternative method of ECG spectral analysis for prediction of countershock success in a porcine model of ventricular fibrillation, RESUSCITAT, 50(3), 2001, pp. 287-296
Authors:
Jensen, VR
Thiel, W
Citation: Vr. Jensen et W. Thiel, Computational investigation of ethylene insertion into the metal-methyl bond of first-row transition metal(III) species, ORGANOMETAL, 20(23), 2001, pp. 4852-4862
Authors:
Dohring, A
Jensen, VR
Jolly, PW
Thiel, W
Weber, JC
Citation: A. Dohring et al., Donor-ligand-substituted cyclopentadienylchromium(III) complexes: A new class of alkene polymerization catalyst. 2. Phosphinoalkyl-substituted systems, ORGANOMETAL, 20(11), 2001, pp. 2234-2245
Authors:
Mohle, K
Hofmann, HJ
Thiel, W
Citation: K. Mohle et al., Description of peptide and protein secondary structures employing semiempirical methods, J COMPUT CH, 22(5), 2001, pp. 509-520
Authors:
Heinecke, K
Thiel, W
Citation: K. Heinecke et W. Thiel, Analytical data and physicochemical properties of 1-(4-chlorphenyl)-4-morpholino-imidazolin-2-one, AWD 131-138, PHARMAZIE, 56(6), 2001, pp. 458-461
Authors:
Breidung, J
Thiel, W
Citation: J. Breidung et W. Thiel, Equilibrium structure and spectroscopic constants of difluorovinylidene: An ab initio study, J MOL SPECT, 205(1), 2001, pp. 28-37
Authors:
Lin, H
Burger, H
MKadmi, E
He, SG
Yuan, LF
Breidung, J
Thiel, W
Huet, TR
Demaison, J
Citation: H. Lin et al., The Si-H stretching-bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces, J CHEM PHYS, 115(3), 2001, pp. 1378-1391
Authors:
Hamprecht, FA
Peter, C
Daura, X
Thiel, W
van Gunsteren, WF
Citation: Fa. Hamprecht et al., A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization, J CHEM PHYS, 114(5), 2001, pp. 2079-2089
Authors:
Burger, H
Lecoutre, M
Huet, TR
Breidung, J
Thiel, W
Hanninen, V
Halonen, L
Citation: H. Burger et al., The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters, J CHEM PHYS, 114(20), 2001, pp. 8844-8854
Authors:
Thiel, W
Menzel, W
Citation: W. Thiel et W. Menzel, On the modeling of highly nonlinear circuits using total-variation-decreasing finite-difference schemes, IEEE MICR T, 49(9), 2001, pp. 1620-1625
Authors:
He, SG
Lin, H
Thiel, W
Zhu, QS
Citation: Sg. He et al., Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4, CHEM P LETT, 349(1-2), 2001, pp. 131-136
Authors:
Willner, H
Bodenbinder, M
Brochler, R
Hwang, G
Rettig, SJ
Trotter, J
von Ahsen, B
Westphal, U
Jonas, V
Thiel, W
Aubke, F
Citation: H. Willner et al., Superelectrophilic tetrakis(carbonyl)palladium(II)- and -platinum(II) undecafluorodiantimonate(V), [Pd(CO)(4)][Sb2F11](2) and [Pt(CO)(4)][Sb2F11](2):Syntheses, physical and spectroscopic properties, their crystal, molecular, and extended structures, and density functional calculation: An experimental, computational, and comparative study, J AM CHEM S, 123(4), 2001, pp. 588-602
Authors:
Thiel, W
Citation: W. Thiel, Semiempirical thermochemistry: A brief survey, UNDERS CH R, 22, 2001, pp. 235-245
Authors:
Dohring, A
Jensen, VR
Jolly, PW
Thiel, W
Weber, JC
Citation: A. Dohring et al., Phosphinoalkyl-substituted cyclopentadienyl chromium catalysts for the oligomerization of ethylene, ORGANOMETALLIC CATLYSTS AND OLEFIN POLYMERIZATION: CATALYST FOR A NEW MILLENIUM, 2001, pp. 127-136
Authors:
Patchkovskii, S
Thiel, W
Citation: S. Patchkovskii et W. Thiel, Nucleus-independent chemical shifts from semiempirical calculations, J MOL MODEL, 6(2), 2000, pp. 67-75