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Results: 1-25/31
Authors:
Zerner, MC
Reidlinger, C
Fabian, WMF
Junek, H
Citation: Mc. Zerner et al., Push-pull dyes containing malononitrile dimer as acceptor: synthesis, spectroscopy and quantum chemical calculations, J MOL ST-TH, 543, 2001, pp. 129-146
Authors:
Neto, JDD
Zerner, MC
Citation: Jdd. Neto et Mc. Zerner, New parametrization scheme for the resonance integrals (H-mu nu) within the INDO/1 approximation. Main group elements, INT J QUANT, 81(3), 2001, pp. 187-201
Authors:
Boone, AJ
Cory, MG
Scott, MJ
Zerner, MC
Richards, NGJ
Citation: Aj. Boone et al., Investigating the structural and electronic properties of nitrile hydratase model iron(III) complexes using projected unrestricted Hartree-Fock (PUHF) calculations, INORG CHEM, 40(8), 2001, pp. 1837-1845
Authors:
Zerner, MC
Citation: Mc. Zerner, Perspective on "New developments in molecular orbital theory" - Roothaan CCJ (1951) Rev Mod Phys 23 : 69-89, THEOR CH AC, 103(3-4), 2000, pp. 217-218
Authors:
Estiu, GL
Cory, MG
Zerner, MC
Citation: Gl. Estiu et al., Projected unrestricted Hartree-Fock calculations and the magnetism of large nickel clusters, J PHYS CH A, 104(2), 2000, pp. 233-242
Authors:
Persson, P
Bustad, J
Zerner, MC
Citation: P. Persson et al., INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces, J COMPUT CH, 21(14), 2000, pp. 1221-1228
Authors:
Dos Santos, HF
Xavier, ES
Zerner, MC
De Almeida, WB
Citation: Hf. Dos Santos et al., Spectroscopic investigation of the Al(III)-anhydrotetracycline complexation process, J MOL ST-TH, 527, 2000, pp. 193-202
Authors:
Botek, EL
Aucar, GA
Cory, MG
Zerner, MC
Citation: El. Botek et al., Implementation of the IPPP-CLOPPA-INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containingtin nuclei, J ORGMET CH, 598(2), 2000, pp. 193-201
Authors:
O'Brien, TA
Albert, K
Zerner, MC
Citation: Ta. O'Brien et al., Ground state isoconfigurational mixing in the V-2, VNb, and Nb-2 molecules, J CHEM PHYS, 113(6), 2000, pp. 2203-2213
Authors:
O'Brien, TA
Albert, K
Zerner, MC
Citation: Ta. O'Brien et al., The electronic structure and spectroscopy of V-2, J CHEM PHYS, 112(7), 2000, pp. 3192-3200
Authors:
Coutinho, K
Canuto, S
Zerner, MC
Citation: K. Coutinho et al., A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene, J CHEM PHYS, 112(22), 2000, pp. 9874-9880
Authors:
Canuto, S
Coutinho, K
Zerner, MC
Citation: S. Canuto et al., Including dispersion in configuration interaction-singles calculations forthe spectroscopy of chromophores in solution, J CHEM PHYS, 112(17), 2000, pp. 7293-7299
Authors:
Zerner, MC
Fabian, WMF
Dworczak, R
Kieslinger, DW
Kroner, G
Junek, H
Lippitsch, ME
Citation: Mc. Zerner et al., Nonlinear optical properties of dicyanomethylene-derived heteroaromatic dyes: Semiempirical molecular orbital calculations and experimental investigations, INT J QUANT, 79(4), 2000, pp. 253-266
Authors:
Ren, AM
Feng, JK
Sun, XY
Li, W
Tian, WQ
Sun, CC
Zheng, XH
Zerner, MC
Citation: Am. Ren et al., Theoretical investigation of the heterofullerenes C59N and C69N and their dimers, INT J QUANT, 78(6), 2000, pp. 422-436
Authors:
Zerner, MC
Citation: Mc. Zerner, Special Issue on Rigorous Computations and Conceptual Interpretations in Quantum Chemistry, in Honor of Klaus Rudenberg (Part I of II) - Introduction: Klaus Rudenberg, INT J QUANT, 76(2), 2000, pp. 115
Authors:
Feng, JK
Ren, AM
Tian, WQ
Ge, MF
Li, ZR
Sun, CC
Zheng, XH
Zerner, MC
Citation: Jk. Feng et al., Theoretical studies on the structure and electronic spectra of some isomeric fullerene derivatives C60On (n=2, 3), INT J QUANT, 76(1), 2000, pp. 23-43
Authors:
Masui, H
Freda, AL
Zerner, MC
Lever, ABP
Citation: H. Masui et al., Binuclear 1,2,4,5-tetraimino-3,6-diketocyclohexane bis[bis(bipyridine)ruthenium(II)] redox series, INORG CHEM, 39(1), 2000, pp. 141-152
Authors:
O'Brien, TA
Zerner, MC
Rack, PD
Holloway, PH
Citation: Ta. O'Brien et al., Semiempirical SCF/CI modeling of Ce+3 4f and 5d energy levels in oxygen-doped SrS : Ce, J ELCHEM SO, 147(2), 2000, pp. 792-795
Authors:
Webster, CE
Drago, RS
Zerner, MC
Citation: Ce. Webster et al., A method for characterizing effective pore sizes of catalysts, J PHYS CH B, 103(8), 1999, pp. 1242-1249
Authors:
Voityuk, AA
Zerner, MC
Rosch, N
Citation: Aa. Voityuk et al., Extension of the neglect of diatomic differential overlap method to spectroscopy. NDDO-G parametrization and results for organic molecules, J PHYS CH A, 103(23), 1999, pp. 4553-4559
Authors:
Cory, MG
Stavrev, KK
Zerner, MC
Citation: Mg. Cory et al., A theoretical study of the [Fe-2(mu-S-2)(P(o-C6H4S)(3))(2)](2-) electronicspectrum, ADV QUANT C, 35, 1999, pp. 357-369
Authors:
Rack, PD
O'Brien, TA
Zerner, MC
Holloway, PH
Citation: Pd. Rack et al., Determination of the Ce+3 bonding in the Ca0.5Sr0.5Ga2S4 : Ce phosphor viax-ray photoelectron spectroscopy, J APPL PHYS, 86(5), 1999, pp. 2377-2384
Authors:
Ohrn, NY
Sabin, JR
Zerner, MC
Citation: Ny. Ohrn et al., Proceedings of the International Symposium on the Application of Fundamental Theory to Problems of Biology and Pharmacology - Problems of Biology andPharmacology - Held at Ponce de Leon Resort, St. Augustine, Florida, February 27-March 5, 1999 - Introduction, INT J QUANT, 75(6), 1999, pp. 967-967
Authors:
Ohrn, NY
Sabin, JR
Zerner, MC
Citation: Ny. Ohrn et al., Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory - Held at the Ponce de Leon Resort, St. Augustine, Florida, February 27-March 5, 1999 - Introduction, INT J QUANT, 75(4-5), 1999, pp. 333-333
Authors:
Cardenas-Lailhacar, C
Zerner, MC
Citation: C. Cardenas-lailhacar et Mc. Zerner, Generalized symmetry-adapted interpolation procedure for finding transition states in internal rotations, INT J QUANT, 75(4-5), 1999, pp. 563-576