Talk:Michael Zerner

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Publications

Zerner, Michael C. (1972). "Removal of core orbitals in 'valence orbital only' calculations". Molecular Physics. 23 (5): 963–978. doi:10.1080/00268977200100961.

Karlsson, Göran; Zerner, Michael C. (1973). "Determination of one-centre core integrals from the average energies of atomic configurations". International Journal of Quantum Chemistry. 7 (1): 35–49. doi:10.1002/qua.560070106.{{cite journal}}: CS1 maint: multiple names: authors list (link)

Ridley, Joan E.; Zerner, Michael C. (1976). "Triplet states via intermediate neglect of differential overlap: benzene, pyridine and the diazines". Theoretical Chemistry Accounts. 42 (3): 223–236. doi:10.1007/BF00574445.

Bunce, Nigel J.; Schoch, Jean Pierre; Zerner, Michael C. (1977). "Photorearrangement of azoxybenzene to 2-hydroxyazobenzene. Evidence for electrophilic substitution by oxygen". Journal of the American Chemical Society. 99 (24): 7986–7991. doi:10.1021/ja00466a034.

Bacon, Allan D.; Zerner, Michael C. (1979). "An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides". Theoretical Chemistry Accounts. 53 (1): 21–54. doi:10.1007/BF00547605.

Zerner, Michael C.; Loew, Gilda H.; Kirchner, Robert F.; Mueller-Westerhoff, Ulrich T. (1980). "An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene". Journal of the American Chemical Society. 102 (2): 589–599. doi:10.1021/ja00522a025.

Cullen, John M.; Zerner, Michael C. (1982). "The linked singles and doubles model: An approximate theory of electron correlation based on the coupled-cluster ansatz". Journal of Chemical Physics. 77 (8): 4088. doi:10.1063/1.444319.

Cullen, John M.; Zerner, Michael C. (1982). "A constant denominator perturbation theory for molecular energy". Theoretical Chemistry Accounts. 61 (3): 203. doi:10.1007/BF00550967.
Cullen, John M.; Zerner, Michael C. (1982). "Localized bond model for molecular energy to fourth order in perturbation theory". International Journal of Quantum Chemistry. 22 (3): 497–535. doi:10.1002/qua.560220305.

Forber, Christine L.; Kelusky, Eric C.; Bunce, Nigel J.; Zerner, Michael C. (1985). "Electronic spectra of cis- and trans-azobenzenes: consequences of ortho substitution". Journal of the American Chemical Society. 107 (21): 5884–5890. doi:10.1021/ja00307a009.

Head, John D.; Zerner, Michael C. (1985). "A Broyden-Fletcher-Goldfarb-Shanno optimization procedure for molecular geometries". Chemical Physics Letters. 122 (3): 264–270. doi:10.1016/0009-2614(85)80574-1.

Culberson, J. C.; Zerner, Michael C. (1985). "Calculation of molecular electrostatic potentials within the indo framework". Chemical Physics Letters. 122 (5): 436–441. doi:10.1016/0009-2614(85)87242-0.

Edwards, W. D.; Weiner, B.; Zerner, Michael C. (1986). "Low-lying states and electronic spectroscopy of iron(II)prophine". Journal of the American Chemical Society. 108 (9): 296–2204.
Katritzky, Alan R.; Zerner, Michael C.; Karelson, Mati M. (1986). "A quantitative assessment of the merostabilization energy of carbon-centered radicals". Journal of the American Chemical Soceity. 108 (23): 2713–7214.

Head, John D.; Zerner, Michael C. (1986). "An approximate Hessian for molecular geometry optimization". Chemical Physics Letters. 131 (4–5): 359–366. doi:10.1016/0009-2614(86)87166-4.

Anderson, Wayne P.; Edwards, W. Daniel; Zerner, Michael C. (1986). "Calculated spectra of hydrated ions of the first transition-metal series". Inorganic Chemistry. 25 (16): 2727–2732. doi:10.1021/ic00236a015.

Larsson, Sven; Staahl, Kenny; Zerner, Michael C. (1986). "Hexaamminecobalt electron-self-exchange reaction". Inorganic Chemistry. 25 (17): 3033–3037. doi:10.1021/ic00237a022.

Karle Hanson, Lousie; Fajer, Jack; Thompson, Mark A.; Zerner, Michael C. (1987). "Electrochromic effects of charge separation in bacterial photosynthesis: theoretical models". Journal of the American Chemical Society. 109 (15): 4728–4730. doi:10.1021/ja00249a050.

Thompson, Mark A.; Zerner, Michael C. (1988). "On the red shift of the bacteriochlorophyll-b dimer spectra". Journal of the American Chemical Society. 110 (2): 606–607. doi:10.1021/ja00210a053.

Head, John D.; Weiner, Brian; Zerner, Michael C. (1988). "A survey of optimization procedures for stable structures and transition states". International Journal of Quantum Chemistry. 33 (3): 177–186. doi:10.1002/qua.560330303.

Edwards, W. D.; Weiner, B.; Zerner, Michael C. (1988). "Electronic structure and spectra of various spin states of (porphinato)iron(III) chloride". The Journal of Physical Chemistry. 92 (22): 6188–6197. doi:10.1021/j100333a006.

Karelson, Mati M.; Katritzky, Alan R.; Szafran, Miroslaw; Zerner, Michael C. (1989). "Quantitative predictions of tautomeric equilibria for 2-, 3-, and 4-substituted pyridines in both the gas phase and aqueous solution: combination of AM1 with reaction field theory". The Journal of Organic Chemistry. 54 (26): 6030–6034. doi:10.1021/jo00287a012.
Karelson, Mati M.; Tamm, Thomas; Katritzky, Alan R.; Cato, Stephen J.; Zerner, Michael C. (1989). "M.O. Calculations applicable to condensed phases: the combination of self-consistent reaction field theory with semi-empirical quantum-chemical methods". Tetrahedron Computer Methodology. 2 (5): 295–304. doi:10.1016/0898-5529(89)90036-5.

Head, John D.; Zerner, Michael C. (1989). "Newton Based Optimization Methods for Obtaining Molecular Conformation". Advances in Quantum Chemistry. 20: 239–290. doi:10.1016/S0065-3276(08)60628-0. Bibcode:1989AdQC...20..239H

Cameron, Alan; Leszczynski, Jerzy; Zerner, Michael C. (1989). "Structure and properties of C₃H₃⁺ cations". The Journal of Physical Chemistry. 93 (1): 139–144. doi:10.1021/j100338a031.

Zerner, Michael C. (1989). "A configuration-averaged Hartree-Fock procedure". International Journal of Quantum Chemistry. 35 (4): 567–575. doi:10.1002/qua.560350409.

Baker, John David; Zerner, Michael C. (1990). "Applications of the random phase approximation with the INDO/S Hamiltonian - VIS spectra of free base porphin". Chemical Physics Letters. 175 (3): 192–196. doi:10.1016/0009-2614(90)85541-J.

Karelson, Mati; Zerner, Michael C. (1990). "onthe n-π^* blue shift accompanying solvation". Journal of the American Chemical Society. 112 (25): 9405–9406. doi:10.1021/ja00181a059.

Canuto, Sylvio; Zerner, Michael C. (1990). "Theoretical interpretation of the absorption and ionization spectra of the paracyclophanes". Journal of the American Chemical Society. 112 (6): 2114–2120. doi:10.1021/ja00162a011.

Thompson, Mark A.; Zerner, Michael C.; Fajer, Jack (1990). "Electronic structure of bacteriochlorophyll dimers. 1. Bacteriochlorin models". The Journal of Physical Chemistry. 94 (9): 3820–3828. doi:10.1021/j100372a087.

Anderson, Wayne P.; Cundari, Thomas R.; Drago, Russel S.; Zerner, Michael C. (1990). "Utility of the semiempirical INDO/1 method for the calculation of the geometries of second-row transition-metal species". Inorganic Chemistry. 29 (1): 1–3. doi:10.1021/ic00326a001.

Karelson, Mati; Tamm, Toomas; Katritzky, Alan R.; Szafran, Miroslaw; Zerner, Michael C. (1990). "Reaction field effects on the electronic structure of carbon radical and ionic centers". International Journal of Quantum Chemistry. 37 (1): 1–13. doi:10.1002/qua.560370102.

Feng, Jikang; Li, Jun; Wang, Zhizhong; Zerner, Michael C. (1990). "Quantum-chemical investigation of Buckminsterfulleren and related carbon clusters (I): The electronic structure and UV spectra of Buckminsterfulleren, and other C₆₀ cages". International Journal of Quantum Chemistry. 37 (4): 599–607. doi:10.1002/qua.560370426.

Zerner, Michael C. (1991). "Semiempirical Molecular Orbital Methods". Reviews of Computational Chemistry. Vol. 2. Wiley. pp. 313–365. doi:10.1002/9780470125793.ch8. ISBN 1-56081-515-9.

Thompson, Mark A.; Zerner, Michael C.; Fajer, Jack (1991). "A theoretical examination of the electronic structure and excited states of the bacteriochlorophyll b dimer from Rhodopseudomonas viridis". The Journal of Physical Chemistry. 95 (14): 5693–5700. doi:10.1021/j100167a058.

Thompson, Mark A.; Zerner, Michael C. (1991). "A theoretical examination of the electronic structure and spectroscopy of the photosynthetic reaction center from Rhodopseudomonas viridis". Journal of the American Chemical Society. 113 (22): 8210–8215. doi:10.1021/ja00022a003.

Cory, Marshall G.; Zerner, Michael C. (1991). "Metal-ligand exchange coupling in transition-metal complexes". Chemical Reviews. 91 (5): 813–822. doi:10.1021/cr00005a009.

Kanis, David R.; Ratner, Mark A.; Marks, Tobin J.; Zerner, Michael C. (1991). "Nonlinear optical characteristics of novel inorganic chromophores using the Zindo formalism". Chemistry of Materials. 3 (1): 19–22. doi:10.1021/cm00013a009.

Feng, Jikang; Li, Jun; Li, Zhiru; Zerner, Michael C. (1991). "Quantum chemical calculations on buckminsterfullerene and related structures. II. The electronic structure and spectra of some C_n and C_nCa²⁺ cages". International Journal of Quantum Chemistry. 39 (3): 331–344. doi:10.1002/qua.560390311.

Karelson, Mati M.; Zerner, Michael C. (1992). "Theoretical treatment of solvent effects on electronic spectroscopy". The Journal of Physical Chemistry. 96 (17): 69459–6957. doi:10.1021/j100196a019.

Bendale, Rajiv D.; Stanton, John F.; Zerner, Michael C. (1992). "Investigation of the electronic structure and spectroscopy of Jahn-Teller distorted C⁺₆₀". Chemical Physics Letters. 194 (4–6): 467–471. doi:10.1016/0009-2614(92)86084-U.

Zsafran, Miroslaw; Karelson, Mati M.; Katritzky, Alan R.; Koput, Jacek; Zerner, Michael C. (1993). "Reconsideration of solvent effects calculated by semiempirical quantum chemical methods". Journal of Computational Chemistry. 14 (3): 371&nash, 377. doi:10.1002/jcc.540140312.

Cory, Marshall G.; Köslmeier, Sibylle; Kotzian, Manfred; Rösch, Notker; Zerner, Michael C. (1994). "An intermediate neglect of differential overlap technique for actinide compounds". The Journal of Chemical Physics. 100 (2): 1353. doi:10.1063/1.466613.{{cite journal}}: CS1 maint: multiple names: authors list (link)

Yu, Jenwei; Zerner, Michael C. (1994). "Solvent effect on the first hyperpolarizabilities of conjugated organic molecules". The Journal of Chemical Physics. 100 (10): 7487. doi:10.1063/1.466893.

Roesch, Notker; Zerner, Michael C. (1994). "Calculation of Dispersion Energy Shifts in Molecular Electronic Spectra". The Journal of Physical Chemistry. 98 (23): 5817–5823. doi:10.1021/j100074a004.

Bendale, Rajiv D.; Zerner, Michael C. (1995). "Electronic structure and spectroscopy of the five most stable isomers of C78 fullerene". The Journal of Physical Chemistry. 99 (38): 13830–13833. doi:10.1021/j100038a013.

Stavrev, Krassimir K.; Zerner, Michael C.; Meyer, Thomas J. (1995). "Outer-Sphere charge-transfer effects on the spectroscopy of the Ru(NH₃)₅(Py²⁺ complex". Journal of the American Chemical Society. 117 (33): 8484–8685. doi:10.1021/ja00138a032.

Teng, Qiwen; Feng, Jikang; Sun, Chiachung; Zerner, Michael C. (1995). "Theoretical predictions of the structures and electronic spectra of C60NH2+ with comparisons with the isoelectronic molecules C60O and C60Ch2". International Journal of Quantum Chemsitry. 55 (1): 35–45. doi:10.1002/qua.560550106.

Cory, M. G.; Hirose, H.; Zerner, Michael C. (1995). "Calculated structures and electronic absorption spectroscopy for magnesiumphthalocyanine and its anion radical". Inorganic Chemistry. 34 (11): 2969–2979.

Stavrev, Krassimir; Zerner, Michael C. (1995). "A theoretical treatment of the absorption and emission properties of Cu(II) porphyrin". Chemical Physics Letters. 233 (1–2): 179–184.

Stavrev, Krassimir K.; Zerner, Michael C. (1996). "A Theoretical Model for the Active Site of Nitrogenase". Chemistry - A European Journal. 2 (1): 83–87. doi:10.1002/chem.19960020115.

Cory, Marshall G.; Zerner, Michael C. (1996). "Calculation of the Electron Affinities of the Chromophores Involved in Photosynthesis". Journal of the American Chemical Society. 118 (17): 4148–4151. doi:10.1021/ja952089s.

Broo, Anders; Zerner, Michael C. (1997). "Development of a Hybrid Quantum Chemical and Molecular Mechanics Method with Application to Solvent Effects on the Electronic Spectra of Uracil and Uracil Derivatives". The Journal of Physical Chemistry A. 101 (13): 2478–2488. doi:10.1021/jp9629699.

Webster, Charles Edwin; Drago, Russel S.; Zerner, Michael C. (1998). "Molecular Dimensions for Adsorptives". Journal of the American Chemical Society. 120 (22): 5509–5516. doi:10.1021/ja973906m.
Cory, Marshall G.; Zerner, Michael C. (1998). "Electronic Excitations in Aggregates of Bacteriochlorophylls". The Journal of Physical Chemistry B. 102 (39): 7630–7650. doi:10.1021/jp980966l.

Dos Santos, Helio F.; De Almeida, Wagner B.; Zerner, Michael C. (1998). "Conformational analysis of the anhydrotetracycline molecule: A toxic decomposition product of tetracycline". Journal of Pharmaceutical Sciences. 87 (2): 190–195. doi:10.1021/js970275l.

De Almeida, Wagner B.; Dos Santos, Helio F.; Zerner, Michael C. (1998). "A theoretical study of the interaction of anhydrotetracycline with Al(III)". Journal of Pharmaceutical Sciences. 87 (9): 1101–1108. doi:10.1021/js980035l.

Stavrev, Krassimir K.; Zerner, Michael C. (1998). "Studies on the hdyrogenation steps of the nitrogen molecule at the Azotobacter vinelanddii nitrogenase site". International Journal of Quantum Chemistry. 70 (6): 1159–1168. doi:10.1002/(SICI)1097-461X(1998)70:6<1159::AID-QUA5>3.0.CO;2-Z.

O'Brien, Ted A.; Rack, Philip D.; Holloway, Paul H.; Zerner, Michael C. (1998). "Crystal field and molecular orbital calculation of the optical transitions in Ce doped alkaline earth sulfide (MgS, CaS, SrS, and BaS) phosphors". Journal of Luminescence. 78 (4): 245–257. doi:10.1016/S0022-2313(98)00011-8.

Voityuk, Alexander A.; Zerner, Michael C.; Rösch, Notker (1999). "Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. NDDO-G Parametrization and Results for Organic Molecules". The Journal of Physical Chemistry A. 103 (23): 4554–4559. doi:10.1021/jp9902001.{{cite journal}}: CS1 maint: multiple names: authors list (link)

Webster, Charles Edwin; Drago, Russel R.; Zerner, Michael C. (1999). "A Method for Characterizing Effective Pore Sizes of Catalysts". The Journal of Physical Chemistry b. 103 (8): 1242–1249. doi:10.1021/jp984055n.

Pearl, Greg M.; Zerner, Michael C. (1999). "A Theoretical Examination of the Solvent Dependence of the Metal-to-Ligand Charge-Transfer Band in Amino Ruthenium Complexes". Journal of the American Chemical Society. 121 (2): 399–404. doi:10.1021/ja9819965.

Hsiao, Ya-Wen; Zerner, Michael C. (1999). "Calculating ESR G Tensors of boulet radicals by the semiempirical INDO/S method". International Journal of Quantum Chemistry. 75 (4–5): 577–584.

Canuto, Sylvio; Coutinho, Kaline; Zerner, Michael C. (2000). "Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution". The Journal of Chemical Physics. 112 (17): 7293. doi:10.1063/1.481332.

Moved here from the article. These can be used to build a summary of this academic's published reputation, but listing them like this in the article runs afowl of WP:IINFO. Them From Space 22:42, 24 June 2010 (UTC)[reply]