| Year |
Citation |
Score |
| 2009 |
Cullen J, Zerner MC. An approximate variational perturbation model for molecular energy International Journal of Quantum Chemistry. 9: 343-350. DOI: 10.1002/Qua.560090843 |
0.331 |
|
| 2001 |
Boone AJ, Cory MG, Scott MJ, Zerner MC, Richards NG. Investigating the structural and electronic properties of nitrile hydratase model iron(III) complexes using projected unrestricted Hartree-Fock (PUHF) calculations. Inorganic Chemistry. 40: 1837-45. PMID 11312740 DOI: 10.1021/Ic0009021 |
0.484 |
|
| 2000 |
O'Brien TA, Albert K, Zerner MC. Ground state isoconfigurational mixing in the V2, VNb, and Nb2 molecules Journal of Chemical Physics. 113: 2203-2213. DOI: 10.1063/1.482034 |
0.332 |
|
| 2000 |
Coutinho K, Canuto S, Zerner MC. Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene Journal of Chemical Physics. 112: 9874-9880. DOI: 10.1063/1.481624 |
0.303 |
|
| 2000 |
Canuto S, Coutinho K, Zerner MC. Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution Journal of Chemical Physics. 112: 7293-7299. DOI: 10.1063/1.481332 |
0.38 |
|
| 2000 |
O’Brien TA, Albert K, Zerner MC. The electronic structure and spectroscopy of V2 Journal of Chemical Physics. 112: 3192-3200. DOI: 10.1063/1.480903 |
0.391 |
|
| 2000 |
Estiú GL, Cory MG, Zerner MC. Projected Unrestricted Hartree - Fock Calculations and the Magnetism of Large Nickel Clusters Journal of Physical Chemistry A. 104: 233-242. DOI: 10.1021/Jp991863L |
0.337 |
|
| 1999 |
Webster CE, Drago RS, Zerner MC. A method for characterizing effective pore sizes of catalysts Journal of Physical Chemistry B. 103: 1242-1249. DOI: 10.1021/Jp984055N |
0.606 |
|
| 1999 |
Pearl GM, Zerner MC. 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: 399-404. DOI: 10.1021/Ja9819965 |
0.363 |
|
| 1999 |
Estiú GL, Zerner MC. Calculations on the electronic structure and UV-visible spectrum of oxyhemocyanin Journal of the American Chemical Society. 121: 1893-1901. DOI: 10.1021/Ja971231H |
0.403 |
|
| 1998 |
Dos Santos HF, De Almeida WB, Zerner MC. Theoretical near UV and VIS electronic spectra for the ZnII-anhydrotetracycline complex Journal of the Chemical Society. Perkin Transactions 2. 2519-2525. DOI: 10.1039/A803419B |
0.379 |
|
| 1998 |
De Almeida WB, Dos Santos HF, Rocha WR, Zerner MC. Theoretical studies of metal complexes of anhydrotetracycline: Interaction with ZnII Journal of the Chemical Society - Dalton Transactions. 2531-2536. DOI: 10.1039/A801775A |
0.349 |
|
| 1998 |
Webster CE, Drago RS, Zerner MC. Molecular dimensions for adsorptives Journal of the American Chemical Society. 120: 5509-5516. DOI: 10.1021/Ja973906M |
0.627 |
|
| 1997 |
Almedia WBD, Costa LRA, Santos HFD, Zerner MC. A Theoretical Investigation Of The Near Uv And Vis Electronic Spectra For The Fully Deprotonated Forms Of Anhydrotetracycline Journal of the Chemical Society-Perkin Transactions 1. 1335-1340. DOI: 10.1039/A608103G |
0.364 |
|
| 1997 |
Broo A, Pearl G, Zerner MC. Development of a hybrid quantum chemical and molecular mechanics method with application to solvent effects on the electronic spectra of uracil and uracil derivatives Journal of Physical Chemistry A. 101: 2478-2488. DOI: 10.1021/Jp9629699 |
0.354 |
|
| 1997 |
Anderson WP, Behm P, Glennon TM, Zerner MC. Quantum mechanics and molecular mechanics studies of the low-energy conformations of 9-crown-3 Journal of Physical Chemistry A. 101: 1920-1926. DOI: 10.1021/Jp962172H |
0.334 |
|
| 1996 |
Böckmann M, Klessinger M, Zerner MC. Spin - orbit coupling in organic molecules: A semiempirical configuration interaction approach toward triplet state reactivity Journal of Physical Chemistry. 100: 10570-10579. DOI: 10.1021/Jp9532430 |
0.335 |
|
| 1996 |
Katritzky AR, Shipkova PA, Qi M, Nichols DA, Burton RD, Watson CH, Eyler JR, Tamm T, Karelson M, Zerner MC. Study of radical merostabilization of electrospray FTICR/MS Journal of the American Chemical Society. 118: 11905-11911. DOI: 10.1021/Ja962027H |
0.306 |
|
| 1996 |
Cory MG, Zerner MC. Calculation of the electron affinities of the chromophores involved in photosynthesis Journal of the American Chemical Society. 118: 4148-4151. DOI: 10.1021/Ja952089S |
0.32 |
|
| 1995 |
Bendale RD, Zerner MC. Electronic structure and spectroscopy of the five most stable isomers of C78 fullerene Journal of Physical Chemistry. 99: 13830-13833. DOI: 10.1021/J100038A013 |
0.324 |
|
| 1995 |
Estiú GL, Rösch N, Zerner MC. Ground state characteristics and optical spectra of Ce and Eu bis(octaethylporphyrinate) double deckers Journal of Physical Chemistry. 99: 13819-13829. DOI: 10.1021/J100038A012 |
0.383 |
|
| 1995 |
Cory MG, Hirose H, Zerner MC. Calculated structures and electronic absorption spectroscopy for magnesium phthalocyanine and its anion radical Inorganic Chemistry. 34: 2969-2979. DOI: 10.1021/Ic00115A026 |
0.41 |
|
| 1994 |
Yu J, Zerner MC. Solvent effect on the first hyperpolarizabilities of conjugated organic molecules The Journal of Chemical Physics. 100: 7487-7494. DOI: 10.1063/1.466893 |
0.343 |
|
| 1994 |
Rösch N, Zerner MC. Calculation of dispersion energy shifts in molecular electronic spectra Journal of Physical Chemistry. 98: 5817-5823. DOI: 10.1021/J100074A004 |
0.386 |
|
| 1993 |
Estiu GL, Zerner MC. Theoretical interpretation of the reactivity of highly dispersed Rh catalysts toward CO adsorption Journal of Physical Chemistry. 97: 13720-13729. DOI: 10.1021/J100153A048 |
0.331 |
|
| 1993 |
Karelson M, Tamin T, Zerner MC. Multicavity reaction field method for the solvent effect description in flexible molecular systems Journal of Physical Chemistry. 97: 11901-11907. DOI: 10.1021/J100148A010 |
0.322 |
|
| 1992 |
Szczepanski J, Personette W, Pellow R, Chandrasekhar TM, Roser D, Cory M, Zerner M, Vala M. Vibrational and electronic spectra of matrix-isolated para-dichlorobenzene radical cations The Journal of Chemical Physics. 96: 35-43. DOI: 10.1063/1.462471 |
0.34 |
|
| 1992 |
Karelson MM, Zerner MC. Theoretical treatment of solvent effects on electronic spectroscopy Journal of Physical Chemistry. 96: 6949-6957. DOI: 10.1021/J100196A019 |
0.357 |
|
| 1992 |
Sommerer SO, Baker JD, Zerner MC, Palenik GJ. Theoretical investigation of the electronic and structural properties of pentagonal-bipyramidal complexes. 1. Diaqua(2,6-diacetylpyridine bis(semicarbazone))iron(II) Inorganic Chemistry. 31: 563-567. DOI: 10.1021/Ic00030A008 |
0.393 |
|
| 1991 |
Canuto S, Zerner MC, Diercksen GHF. Theoretical studies of the absorption spectra of polycyclic aromatic hydrocarbons Astrophysical Journal. 377: 150-157. DOI: 10.1086/170343 |
0.306 |
|
| 1991 |
Parkinson WA, Zerner MC. Hyperpolarizability determined from the intermediate neglect of differential overlap model The Journal of Chemical Physics. 94: 478-483. DOI: 10.1063/1.460363 |
0.387 |
|
| 1991 |
Rzepa HS, Yi M, Karelson MM, Zerner MC. Geometry optimisation at the semiempirical self-consistent-reaction-field level using the AMPAC and MOPAC programs Journal of the Chemical Society, Perkin Transactions 2. 635-637. DOI: 10.1039/P29910000635 |
0.309 |
|
| 1991 |
Karelson M, Katritzky AR, Zerner MC. AM1, PM3, and MNDO calculations of radical formation energies in the gas phase and in solution The Journal of Organic Chemistry. 56: 134-137. DOI: 10.1021/Jo00001A027 |
0.321 |
|
| 1991 |
Du P, Axe FU, Loew GH, Canuto S, Zerner MC. Theoretical study on the electronic spectra of model compound II complexes of peroxidases Journal of the American Chemical Society. 113: 8614-8621. DOI: 10.1021/Ja00023A006 |
0.328 |
|
| 1991 |
Thompson MA, Zerner MC. A Theoretical Examination of the Electronic Structure and Spectroscopy of the Photosynthetic Reaction Center from Rhodopseudomonas viridis Journal of the American Chemical Society. 113: 8210-8215. DOI: 10.1021/Ja00022A003 |
0.316 |
|
| 1991 |
Thompson MA, Zerner MC, Fajer J. A theoretical examination of the electronic structure and excited states of the bacteriochlorophyll b dimer from Rhodopseudomonas viridis Journal of Physical Chemistry. 95: 5693-5700. DOI: 10.1021/J100167A058 |
0.329 |
|
| 1991 |
Baker JD, Zerner MC. A charge-iterative Hamiltonian for molecular electronic spectra Journal of Physical Chemistry. 95: 2307-2311. DOI: 10.1021/J100159A037 |
0.332 |
|
| 1990 |
Karelson MM, Katritzky AR, Szafran M, Zerner MC. A theoretical treatment of solvent effects on the tautomeric equilibria of five-membered rings with two heteroatoms Journal of the Chemical Society-Perkin Transactions 1. 195-201. DOI: 10.1039/P29900000195 |
0.343 |
|
| 1990 |
Karelson M, Zerner MC. On the n-.pi.* blue shift accompanying solvation Journal of the American Chemical Society. 112: 9405-9406. DOI: 10.1021/Ja00181A059 |
0.301 |
|
| 1990 |
Thompson MA, Zerner MC. Effect of a polarizable medium on the charge-transfer states of the photosynthetic reaction center from Rhodopseudomonas viridis Journal of the American Chemical Society. 112: 7828-7830. DOI: 10.1021/Ja00177A072 |
0.336 |
|
| 1990 |
Canuto S, Zerner MC. Theoretical interpretation of the absorption and ionization spectra of the paracyclophanes Journal of the American Chemical Society. 112: 2114-2120. DOI: 10.1021/Ja00162A011 |
0.304 |
|
| 1990 |
Thompson MA, Zerner MC, Fajer J. Electronic structure of bacteriochlorophyll dimers. Bacteriochlorin models Journal of Physical Chemistry. 94: 3820-3828. DOI: 10.1021/J100372A087 |
0.376 |
|
| 1990 |
Baker JD, Zerner MC. Charge-dependent Hamiltonian for first- and second-row atomic properties Journal of Physical Chemistry. 94: 2866-2872. DOI: 10.1021/J100370A026 |
0.316 |
|
| 1990 |
Anderson WP, Cundari TR, Drago RS, Zerner MC. Utility of the semiempirical INDO/1 method for the calculation of the geometries of second-row transition-metal species Inorganic Chemistry. 29: 1-3. DOI: 10.1021/Ic00326A001 |
0.547 |
|
| 1989 |
Parkinson WA, Zerner MC. The calculation of dynamic molecular polarizability The Journal of Chemical Physics. 90: 5606-5611. DOI: 10.1063/1.456413 |
0.316 |
|
| 1989 |
Kotzian M, Roesch N, Schroeder H, Zerner MC. Optical spectra of transition-metal carbonyls: chromium hexacarbonyl, iron pentacarbonyl, and nickel tetracarbonyl Journal of the American Chemical Society. 111: 7687-7696. DOI: 10.1021/Ja00202A004 |
0.352 |
|
| 1989 |
Head JD, Zerner MC. Newton Based Optimization Methods for Obtaining Molecular Conformation Advances in Quantum Chemistry. 20: 239-290. DOI: 10.1016/S0065-3276(08)60628-0 |
0.562 |
|
| 1988 |
Edwards WD, Weiner B, Zerner MC. Electronic structure and spectra of various spin states of (porphinato)iron(III) chloride Journal of Physical Chemistry. 92: 6188-6197. DOI: 10.1021/J100333A006 |
0.312 |
|
| 1988 |
Cundari TR, Zerner MC, Drago RS. Electronic causes of dissymmetry in side-on-bonded dioxygen complexes Inorganic Chemistry. 27: 4239-4241. DOI: 10.1021/Ic00296A030 |
0.472 |
|
| 1988 |
Head JD, Weiner B, Zerner MC. A survey of optimization procedures for stable structures and transition states International Journal of Quantum Chemistry. 33: 177-186. DOI: 10.1002/qua.560330303 |
0.557 |
|
| 1987 |
Katritzky AR, Murugan R, Luce H, Chen BC, Brey WS, Zerner MC. Acyl derivatives of cyclic secondary amines. Part 2. Dynamic 1H and 13C nuclear magnetic resonance studies on bis- and tris-amides: equilibria of syn-anti interconversion Journal of the Chemical Society-Perkin Transactions 1. 1701-1705. DOI: 10.1039/P29870001701 |
0.303 |
|
| 1986 |
Head JD, Zerner MC. An approximate Hessian for molecular geometry optimization Chemical Physics Letters. 131: 359-366. DOI: 10.1016/0009-2614(86)87166-4 |
0.586 |
|
| 1986 |
Anderson WP, Edwards WD, Zerner MC. Calculated spectra of hydrated ions of the first transition-metal series Inorganic Chemistry. 25: 2728-2732. DOI: 10.1002/Chin.198645004 |
0.311 |
|
| 1985 |
Edwards WD, Zerner MC. A theoretical study of the electronic structure and spectra of metalloporphine cations Canadian Journal of Chemistry. 63: 1763-1772. DOI: 10.1139/V85-296 |
0.384 |
|
| 1985 |
Cullen JM, Lipscomb WN, Zerner MC. A diagrammatic construction of a Rayleigh-Schrödinger multiple perturbation theory The Journal of Chemical Physics. 83: 5182-5191. DOI: 10.1063/1.449730 |
0.31 |
|
| 1985 |
Head JD, Zerner MC. A Broyden-Fletcher-Goldfarb-Shanno optimization procedure for molecular geometries Chemical Physics Letters. 122: 264-270. DOI: 10.1016/0009-2614(85)80574-1 |
0.55 |
|
| 1982 |
Edwards WD, Head JD, Zerner MC. On the electronic excited states of model chlorophyll Journal of the American Chemical Society. 104: 5833-5834. DOI: 10.1021/Ja00385A068 |
0.598 |
|
| 1982 |
Herman ZS, Kirchner RF, Loew GH, Mueller-Westerhoff UT, Nazzal A, Zerner MC. Electronic spectra and structure of bis(ethylene-1,2-dithiolato)nickel and bis(propene-3-thione-1-thiolato)nickel Inorganic Chemistry. 21: 46-56. DOI: 10.1021/Ic00131A009 |
0.337 |
|
| 1981 |
Zerner MC. Approximate Quantum Mechanical Methods For Large Molecules Annals of the New York Academy of Sciences. 367: 35-55. DOI: 10.1111/J.1749-6632.1981.Tb50560.X |
0.383 |
|
| 1980 |
Loew GH, Herman ZS, Zerner MC. Calculated optical spectrum of model oxyheme complex International Journal of Quantum Chemistry. 18: 481-492. DOI: 10.1002/Qua.560180218 |
0.388 |
|
| 1979 |
Bacon AD, Zerner MC. An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides Theoretica Chimica Acta. 53: 21-54. DOI: 10.1007/Bf00547605 |
0.361 |
|
| 1979 |
Ridley JE, Zerner MC. Calculated spectra of benzaldehyde and benzoic acid Journal of Molecular Spectroscopy. 76: 71-85. DOI: 10.1002/Chin.197941050 |
0.31 |
|
| 1977 |
Bunce NJ, Ridley JE, Zerner MC. On the excited states of p-quinones and an interpretation of the photocycloaddition of p-quinones to alkenes Theoretica Chimica Acta. 45: 283-300. DOI: 10.1007/Bf00554537 |
0.343 |
|
| 1976 |
Ridley JE, Zerner MC. Triplet states via intermediate neglect of differential overlap: Benzene, pyridine and the diazines Theoretica Chimica Acta. 42: 223-236. DOI: 10.1007/Bf00574445 |
0.377 |
|
| 1975 |
Zerner M. An approximate molecular orbital method Journal of Chemical Physics. 62: 2788-2799. DOI: 10.1063/1.430814 |
0.387 |
|
| 1975 |
Hartman A, Zerner MC. Inner-shell Eigenvalues from valence orbital only calculations Theoretica Chimica Acta. 37: 47-65. DOI: 10.1007/Bf00549770 |
0.36 |
|
| 1974 |
Ridley JE, Zerner MC. The calculated spectra of the azanaphthalenes Journal of Molecular Spectroscopy. 50: 457-473. DOI: 10.1016/0022-2852(74)90248-3 |
0.396 |
|
| 1973 |
Ridley J, Zerner M. An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines Theoretical Chemistry Accounts. 32: 111-134. DOI: 10.1007/Bf00528484 |
0.382 |
|
| 1973 |
Karlsson G, Zerner MC. Determination of one‐centre core integrals from the average energies of atomic configurations International Journal of Quantum Chemistry. 7: 35-49. DOI: 10.1002/Qua.560070106 |
0.343 |
|
| 1972 |
Zerner MC. Removal of core orbitals in ‘valence orbital only’ calculations Molecular Physics. 23: 963-978. DOI: 10.1080/00268977200100961 |
0.347 |
|
| 1967 |
Zerner M, Gouterman M. Porphyrins - X. Extended Hückel calculations on alkaline earth complexes Theoretica Chimica Acta. 8: 26-34. DOI: 10.1007/Bf00533622 |
0.552 |
|
| 1966 |
Zerner M, Gouterman M. Porphyrins. VI. Extended Hückel calculations on the scandium complex Inorganic Chemistry. 5: 1707-1709. DOI: 10.1021/Ic50044A015 |
0.58 |
|
| 1966 |
Zerner M, Gouterman M. Porphyrins. V. Extended Hückel calculations on vanadyl (VO2+) and vanadium(II) complexes Inorganic Chemistry. 5: 1699-1706. DOI: 10.1021/Ic50044A014 |
0.548 |
|
| 1966 |
Zerner M, Gouterman M, Kobayashi H. Porphyrins - VIII. Extended Hückel calculations on iron complexes Theoretica Chimica Acta. 6: 363-400. DOI: 10.1007/Bf00528464 |
0.543 |
|
| 1966 |
Zerner M, Gouterman M. Porphyrins - IV. Extended Hückel calculations on transition metal complexes Theoretica Chimica Acta. 4: 44-63. DOI: 10.1007/Bf00526010 |
0.563 |
|
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