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Results: 1-25/31
Authors:
Evarestov, RA
Bredow, T
Jug, K
Citation: Ra. Evarestov et al., Connection between slab and cluster models for crystalline surfaces, PHYS SOL ST, 43(9), 2001, pp. 1774-1782
Authors:
Bredow, T
Geudtner, G
Jug, K
Citation: T. Bredow et al., MSINDO parameterization for third-row transition metals, J COMPUT CH, 22(8), 2001, pp. 861-887
Authors:
Bredow, T
Geudtner, G
Jug, K
Citation: T. Bredow et al., Development of the cyclic cluster approach for ionic systems, J COMPUT CH, 22(1), 2001, pp. 89-101
Authors:
Ponec, R
Roithova, J
Girones, X
Jug, K
Citation: R. Ponec et al., On the nature of bonding in N-5(+) ion, J MOL ST-TH, 545, 2001, pp. 255-264
Authors:
Schiefenhovel, N
Binnewies, M
Janetzko, F
Jug, K
Citation: N. Schiefenhovel et al., Thermodynamic data of the dimerisation of gaseous CrI2(g), MnI2(g), FeI2(g), and CoI2(g), experimental and quantum chemical investigations, Z ANORG A C, 627(7), 2001, pp. 1513-1517
Authors:
Sicilia, E
De Luca, G
Chiodo, S
Russo, N
Calaminici, P
Koster, AM
Jug, K
Citation: E. Sicilia et al., Density functional theory calculations of nuclear quadrupole coupling constants with calibrated N-14 quadrupole moments, MOLEC PHYS, 99(12), 2001, pp. 1039-1051
Authors:
Jug, K
Janetzko, F
Koster, AM
Citation: K. Jug et al., Calculation of heat capacities and entropies of metal halides with quantumchemical methods, J CHEM PHYS, 114(13), 2001, pp. 5472-5481
Authors:
Katritzky, AR
Jug, K
Oniciu, DC
Citation: Ar. Katritzky et al., Quantitative measures of aromaticity for mono-, bi-, and tricyclic penta- and hexaatomic heteroaromatic ring systems and their interrelationships, CHEM REV, 101(5), 2001, pp. 1421-1449
Authors:
Jug, K
Hiberty, PC
Shaik, S
Citation: K. Jug et al., sigma-pi energy separation in modern electronic theory for ground states of conjugated systems, CHEM REV, 101(5), 2001, pp. 1477-1500
Authors:
Tikhomirov, VA
Jug, K
Citation: Va. Tikhomirov et K. Jug, MSINDO study of water adsorption on the clean MgO(100) surface, J PHYS CH B, 104(32), 2000, pp. 7619-7622
Authors:
Binnewies, M
Jug, K
Citation: M. Binnewies et K. Jug, The formation of a solid from the reaction SiCl4(g)+O-2(g)-> SiO2(s)+2Cl(2)(g), EUR J INORG, (6), 2000, pp. 1127-1138
Authors:
Jug, K
Kunert, L
Koster, AM
Citation: K. Jug et al., Dipole moments and molecular electrostatic potentials from MSINDO, THEOR CH AC, 104(6), 2000, pp. 417-425
Authors:
Bredow, T
Evarestov, RA
Jug, K
Citation: T. Bredow et al., Implementation of the cyclic cluster model in Hartree-Fock LCAO calculations of crystalline systems, PHYS ST S-B, 222(2), 2000, pp. 495-516
Authors:
Reis, H
Papadopoulos, MG
Calaminici, P
Jug, K
Koster, AM
Citation: H. Reis et al., Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals, CHEM PHYS, 261(3), 2000, pp. 359-371
Authors:
Jug, K
Wichmann, D
Citation: K. Jug et D. Wichmann, MSINDO study of large silsesquioxanes, J COMPUT CH, 21(16), 2000, pp. 1549-1553
Authors:
Jug, K
Geudtner, G
Homann, T
Citation: K. Jug et al., MSINDO parameterization for third-row main group elements, J COMPUT CH, 21(11), 2000, pp. 974-987
Authors:
Geudtner, G
Jug, K
Koster, AM
Citation: G. Geudtner et al., Cu adsorption on the MgO(100) surface, SURF SCI, 467(1-3), 2000, pp. 98-106
Authors:
Ahlswede, B
Homann, T
Jug, K
Citation: B. Ahlswede et al., MSINDO study of the adsorption of water molecules at defective MgO(100) surfaces, SURF SCI, 445(1), 2000, pp. 49-59
Authors:
Calaminici, P
Koster, AM
Vela, A
Jug, K
Citation: P. Calaminici et al., Comparison of static polarizabilities of Cu-n, Na-n, and Li-n (n <= 9) clusters, J CHEM PHYS, 113(6), 2000, pp. 2199-2202
Authors:
Calaminici, P
Jug, K
Koster, AM
Ingamells, VE
Papadopoulos, MG
Citation: P. Calaminici et al., Polarizabilities of azabenzenes, J CHEM PHYS, 112(14), 2000, pp. 6301-6308
Authors:
Jug, K
Gerwens, H
Citation: K. Jug et H. Gerwens, QCMEE study of the reductive half-reaction of glucose oxidase, INT J QUANT, 77(1), 2000, pp. 71-81
Authors:
Wichmann, D
Jug, K
Citation: D. Wichmann et K. Jug, MSINDO study of hydridosilsesquioxanes, J PHYS CH B, 103(46), 1999, pp. 10087-10091
Authors:
Ahlswede, B
Jug, K
Citation: B. Ahlswede et K. Jug, Consistent modifications of SINDO1: I. Approximations and parameters, J COMPUT CH, 20(6), 1999, pp. 563-571
Authors:
Ahlswede, B
Jug, K
Citation: B. Ahlswede et K. Jug, Consistent modifications of SINDO1: II. Applications to first- and second-row elements, J COMPUT CH, 20(6), 1999, pp. 572-578
Authors:
Jug, K
Kolle, C
Neumann, F
Citation: K. Jug et al., Treatment of reactions in solutions with isodensity surfaces, J COMPUT CH, 20(3), 1999, pp. 301-304