| Year |
Citation |
Score |
| 2002 |
Estiú GL, Rasia RM, Cricco JA, Vila AJ, Zerner MC. Is there a bridging ligand in metal-substituted zinc β-lactamases? A spectroscopic and theoretical answer International Journal of Quantum Chemistry. 88: 118-132. DOI: 10.1002/qua.10098 |
0.96 |
|
| 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 |
0.96 |
|
| 2001 |
Boone AJ, Cory MG, Scott MJ, Zerner MC, Richards NGJ. Investigatig the structural and electronic properties of nitrile hydratase model iron(III) complexes using projected unrestricted Hartree-Fock (PUHF) calculations Inorganic Chemistry. 40: 1837-1845. DOI: 10.1021/ic0009021 |
0.4 |
|
| 2001 |
Zerner MC, Reidlinger C, Fabian WMF, Junek H. Push-pull dyes containing malononitrile dimer as acceptor: Synthesis, spectroscopy and quantum chemical calculations Journal of Molecular Structure: Theochem. 543: 129-146. DOI: 10.1016/S0166-1280(00)00851-4 |
0.96 |
|
| 2001 |
Da Motta Neto JD, Zerner MC. New parametrization scheme for the resonance integrals (Hμv) within the INDO/1 approximation. Main group elements International Journal of Quantum Chemistry. 81: 187-201. DOI: 10.1002/1097-461X(2001)81:3<187::AID-QUA1>3.0.CO;2-B |
0.96 |
|
| 2000 |
O'Brien TA, Zerner MC, Rack PD, Holloway B PH. Semiempirical SCF/CI modeling of Ce+3 4f and 5d energy levels in oxygen-doped SrS:Ce Journal of the Electrochemical Society. 147: 792-795. DOI: 10.1149/1.1393273 |
0.96 |
|
| 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 |
0.96 |
|
| 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 |
0.96 |
|
| 2000 |
Bratt PJ, Poluektov OG, Thurnauer MC, Krzystek J, Brunel LC, Schrier J, Hsiao YW, Zerner M, Angerhofer A. The g-factor anisotropy of plant chlorophyll ȧ+ Journal of Physical Chemistry B. 104: 6976-6977. DOI: 10.1021/jp001126l |
0.96 |
|
| 2000 |
Masui H, Freda AL, Zerner MC, Lever ABP. Binuclear 1,2,4,5-tetraimino-3,6-diketocyclohexane bis[bis(bipyridine)ruthenium(II)] redox series Inorganic Chemistry. 39: 141-152. DOI: 10.1021/ic980826q |
0.96 |
|
| 2000 |
Dos Santos HF, Xavier ÉS, Zerner MC, De Almeida WB. Spectroscopic investigation of the Al(III)-anhydrotetracycline complexation process Journal of Molecular Structure: Theochem. 527: 193-202. DOI: 10.1016/S0166-1280(00)00492-9 |
0.96 |
|
| 2000 |
Ren A, Feng J, Sun X, Li W, Tian W, Sun C, Zheng X, Zerner MC. Theoretical investigation of the heterofullerenes C59N and C69N and their dimers International Journal of Quantum Chemistry. 78: 422-436. DOI: 10.1002/(SICI)1097-461X(2000)78:6<422::AID-QUA3>3.0.CO;2-Q |
0.96 |
|
| 2000 |
Rack PD, Holloway PH, O'Brien TA, Zerner MC. Semiempirical self-consistent field modeling of the Ce+3 4f and 5d energy levels in solid state luminescent materials Materials Research Society Symposium - Proceedings. 579: 221-229. |
0.96 |
|
| 2000 |
Persson P, Bustad J, Zerner MC. INDO Calculations of Small Copper Clusters and CO Adsorbed on Copper(100) Surfaces Journal of Computational Chemistry. 21: 1221-1228. |
0.96 |
|
| 2000 |
Zerner MC, Fabian WMF, Dworczak R, Kieslinger DW, Kroner G, Junek H, Lippitsch ME. Nonlinear optical properties of dicyanomethylene-derived heteroaromatic dyes: Semiempirical molecular orbital calculations and experimental investigations International Journal of Quantum Chemistry. 79: 253-266. |
0.96 |
|
| 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. |
0.96 |
|
| 2000 |
Botek EL, Aucar GA, Cory MG, Zerner MC. Implementation of the IPPP-CLOPPA-INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containing tin nuclei Journal of Organometallic Chemistry. 598: 193-201. |
0.96 |
|
| 2000 |
Zerner MC. Perspective on "new developments in molecular orbital theory" Theoretical Chemistry Accounts. 103: 217-218. |
0.96 |
|
| 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. |
0.96 |
|
| 2000 |
Feng J, Ren A, Tian W, Ge M, Li Z, Sun C, Zheng X, Zerner MC. Theoretical Studies on the Structure and Electronic Spectra of Some Isomeric Fullerene Derivatives C60On (n = 2, 3) International Journal of Quantum Chemistry. 76: 23-43. |
0.96 |
|
| 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 |
0.96 |
|
| 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 |
0.96 |
|
| 1999 |
Cory MG, Stavrev KK, Zerner MC. A Theoretical Study of the [Fe2(μ - S2) (P(o - C6H4S)3)2]2- Electronic Spectrum Advances in Quantum Chemistry. 35: 357-369. DOI: 10.1016/S0065-3276(08)60468-2 |
0.96 |
|
| 1999 |
Hsiao YW, Zerner MC. Calculating ESR G Tensors of Doublet Radicals by the Semiempirical INDO/S Method International Journal of Quantum Chemistry. 75: 577-584. |
0.96 |
|
| 1999 |
Cardenas-Lailhacar C, Zerner MC. Generalized Symmetry-Adapted Interpolation Procedure for Finding Transition States in Internal Rotations International Journal of Quantum Chemistry. 75: 563-576. |
0.96 |
|
| 1999 |
Rack PD, O'Brien TA, Zerner MC, Holloway PH. Determination of the Ce+3 bonding in the Ca0.5Sr0.5Ga2S4:Ce phosphor via x-ray photoelectron spectroscopy Journal of Applied Physics. 86: 2377-2384. |
0.96 |
|
| 1999 |
Voityuk AA, Zerner MC, Rösch N. Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. NDDO-G Parametrization and Results for Organic Molecules Journal of Physical Chemistry A. 103: 4553-4559. |
0.96 |
|
| 1999 |
Webster CE, Drago RS, Zerner MC. A method for characterizing effective pore sizes of catalysts Journal of Physical Chemistry B. 103: 1242-1249. |
0.96 |
|
| 1999 |
Reinot T, Hayes JM, Small GJ, Zerner MC. Q-band splitting and relaxation of aluminum phthalocyanine tetrasulfonate Chemical Physics Letters. 299: 410-416. |
0.96 |
|
| 1999 |
Cory MG, Zerner M. Projected Unrestricted Hartree-Fock Calculations within the Intermediate Neglect of Differential Overlap Model Journal of Physical Chemistry A. 103: 7287-7293. |
0.96 |
|
| 1998 |
De Almeida WB, Dos Santos HF, Zerner MC. A theoretical study of the interaction of anhydrotetracycline with AI(III) Journal of Pharmaceutical Sciences. 87: 1101-1108. PMID 9724562 DOI: 10.1021/js980035l |
0.96 |
|
| 1998 |
Dos Santos HF, De Almeida WB, Zerner MC. Conformational analysis of the anhydrotetracycline molecule: A toxic decomposition product of tetracycline Journal of Pharmaceutical Sciences. 87: 190-195. PMID 9519152 DOI: 10.1021/js970275l |
0.96 |
|
| 1998 |
Webster CE, Drago RS, Zerner MC. Molecular dimensions for adsorptives Journal of the American Chemical Society. 120: 5509-5516. DOI: 10.1021/ja973906m |
0.96 |
|
| 1998 |
Katritzky AR, Burton RD, Qi M, Shipkova PA, Watson CH, Dega-Szafran Z, Eyler JR, Karelson M, Maran U, Zerner MC. Fourier transform ion cyclotron resonance mass spectrometry and theoretical studies of gas phase SN2 nucleophilic substitution reactions at sp3-carbon atoms Journal of the Chemical Society. Perkin Transactions 2. 825-833. DOI: 10.1016/0165-9936(86)85009-9 |
0.96 |
|
| 1998 |
Stavrev KK, Zerner MC. Studies on the hydrogenation steps of the nitrogen molecule at the Azotobacter vinelandii nitrogenase site International Journal of Quantum Chemistry. 70: 1159-1168. |
0.96 |
|
| 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. |
0.96 |
|
| 1998 |
Cory MG, Zerner MC, Hu X, Schulten K. Electronic excitations in aggregates of bacteriochlorophylls Journal of Physical Chemistry B. 102: 7640-7650. |
0.96 |
|
| 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. |
0.96 |
|
| 1998 |
O'Brien TA, Rack PD, Holloway PH, Zerner MC. 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: 245-257. |
0.96 |
|
| 1998 |
Pearl GM, Zerner MC, Broo A, McKelvey J. Method of calculating band shape for molecular electronic spectra Journal of Computational Chemistry. 19: 781-796. |
0.96 |
|
| 1997 |
Coutinho K, Canuto S, Zerner MC. Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects International Journal of Quantum Chemistry. 65: 885-891. |
0.96 |
|
| 1997 |
Stavrev KK, Zerner MC. Spin-averaged hartree-fock procedure for spectroscopic calculations: The absorption spectrum of Mn2+ in ZnS crystals International Journal of Quantum Chemistry. 65: 877-884. |
0.96 |
|
| 1997 |
Cory MG, Stavrev KK, Zerner MC. An examination of the electronic structure and spectroscopy of high- and low-spin model ferredoxin via several SCF and CI techniques International Journal of Quantum Chemistry. 63: 781-795. |
0.96 |
|
| 1997 |
Stavrev KK, Zerner MC. On the reduced and oxidized forms of the FeMo- cofactor of Azotobacter vinelandii nitrogenase Theoretical Chemistry Accounts. 96: 141-145. |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 1997 |
Li S, Van Zee RJ, Weltner W, Cory MG, Zerner MC. Magneto-infrared spectra of matrix-isolated NiH and NiH2 molecules and theoretical calculations of the lowest electronic states of NiH2 Journal of Chemical Physics. 106: 2055-2059. |
0.96 |
|
| 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 |
0.96 |
|
| 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 |
0.96 |
|
| 1996 |
Stavrev KK, Zerner MC. Theoretical study of the Jahn-Teller effect on the spectroscopy of VCl4 Chemical Physics Letters. 263: 667-670. DOI: 10.1016/S0009-2614(96)01270-5 |
0.96 |
|
| 1996 |
Stavrev KK, Zerner MC. A theoretical model for the active site of nitrogenase Chemistry - a European Journal. 2: 83-87. DOI: 10.1002/chem.19960020115 |
0.96 |
|
| 1996 |
Stavrev KK, Tamm T, Zerner MC. Comparison of theoretical models of solvation International Journal of Quantum Chemistry. 60: 1585-1594. |
0.96 |
|
| 1996 |
Mcgill RA, Rice JK, Baronavski AP, Owrutsky JC, Lowrey AH, Stavrev KK, Tamm T, Zerner MC. Using theoretical descriptors to model solvent effects in the isomerization of cis-stilbene International Journal of Quantum Chemistry. 60: 1595-1606. |
0.96 |
|
| 1996 |
Estiu GL, Zerner MC. Structural, electronic, and magnetic properties of small Ni clusters Journal of Physical Chemistry. 100: 16874-16880. |
0.96 |
|
| 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. |
0.96 |
|
| 1995 |
Karelson M, Pihlaja K, Tamm T, Uri A, Zerner MC. UV-visible spectra of some nitro-substituted porphyrins Journal of Photochemistry and Photobiology, a: Chemistry. 85: 119-126. DOI: 10.1016/1010-6030(94)03896-3 |
0.96 |
|
| 1995 |
Broo A, Zerner MC. Electronic structure of donor-spacer-acceptor molecules of potential interest for molecular electronics. IV. Geometry and device properties of P3CNQ and Q3CNQ Chemical Physics. 196: 423-436. DOI: 10.1016/0301-0104(95)00137-D |
0.96 |
|
| 1995 |
Broo A, Zerner MC. Electronic structure of donor-spacer-acceptor molecules of potential interest for molecular electronics. III. Geometry and absorption spectrum of CH3-αP3CNQ Chemical Physics. 196: 407-422. DOI: 10.1016/0301-0104(95)00136-C |
0.96 |
|
| 1995 |
Stavrev K, Zerner MC. A theoretical treatment of the absorption and emission properties of Cu(II) porphyrin Chemical Physics Letters. 233: 179-184. DOI: 10.1016/0009-2614(95)91421-S |
0.96 |
|
| 1995 |
Broo A, Zerner MC. Calculations of the absorption and emission spectra of p-N,N-dimethylaminobenzonitrile and analogues in solution Theoretica Chimica Acta. 90: 383-395. DOI: 10.1007/BF01113543 |
0.96 |
|
| 1995 |
Butler GB, Do CH, Zerner MC. A comparison of the PVCILO calculated stabilization energies of the DA complexes of N-phenylmaleimide and 4-phenyl-1,2,4-triazoline-3,5-dione with methyl vinyl ether Polymer Bulletin. 34: 685-690. DOI: 10.1007/BF00423369 |
0.96 |
|
| 1995 |
Stavrev KK, Zerner MC. On the Jahn-Teller effect on Mn2+ in zinc-blende ZnS crystal The Journal of Chemical Physics. 102: 34-38. |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 1995 |
Schoch TK, Orth SD, Zerner MC, Jørgensen KA, McElwee-White L. Formation of olefins upon oxidation of molybdenum alkyl carbynes. Organic radical reactivity in an organometallic radical cation Journal of the American Chemical Society. 117: 6475-6482. |
0.96 |
|
| 1994 |
Broo A, Zerner MC. The emission spectum of p-N,N-dimethylaminobenzonitrile Chemical Physics Letters. 227: 551-556. DOI: 10.1016/0009-2614(94)00882-5 |
0.96 |
|
| 1994 |
Karelson M, Zerner MC. A comparative semi-empirical study of pyrrole and phosphole oligomers Chemical Physics Letters. 224: 213-218. DOI: 10.1016/0009-2614(94)00522-2 |
0.96 |
|
| 1994 |
Yu J, Zerner MC. Solvent effect on the first hyperpolarizabilities of conjugated organic molecules The Journal of Chemical Physics. 100: 7487-7494. |
0.96 |
|
| 1994 |
Estiú GL, Zerner MC. Interplay between geometric and electronic structure and the magnetism of small Pd clusters Journal of Physical Chemistry. 98: 4793-4799. |
0.96 |
|
| 1994 |
Cory MG, Köstlmeier S, Kotzian M, Rösch N, Zerner MC. An intermediate neglect of differential overlap technique for actinide compounds The Journal of Chemical Physics. 100: 1353-1365. |
0.96 |
|
| 1994 |
Rösch N, Zerner MC. Calculation of dispersion energy shifts in molecular electronic spectra Journal of Physical Chemistry. 98: 5817-5823. |
0.96 |
|
| 1994 |
Estiú GL, Zerner MC. Icosahedral symmetry and magnetic properties of small nickel metal clusters Journal of Physical Chemistry. 98: 9972-9978. |
0.96 |
|
| 1993 |
Szafran M, Karelson MM, Katritzky AR, Koput J, Zerner MC. Reconsideration of solvent effects calculated by semiempirical quantum chemical methods Journal of Computational Chemistry. 14: 371-377. DOI: 10.1002/jcc.540140312 |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 1992 |
Bendale RD, Stanton JF, Zerner MC. Investigation of the electronic structure and spectroscopy of Jahn-Teller distorted C+ 60 Chemical Physics Letters. 194: 467-471. DOI: 10.1016/0009-2614(92)86084-U |
0.96 |
|
| 1992 |
Kotzian M, Rösch N, Zerner MC. Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes - I. Spectroscopic parametrization and application to diatomic lanthanide oxides LnO (Ln=La, Ce, Gd, and Lu) Theoretica Chimica Acta. 81: 201-222. DOI: 10.1007/BF01118562 |
0.96 |
|
| 1992 |
Butler GB, Do CH, Zerner MC. Localized bond (PVCILO) calculations on the cyanoethylene-methyl vinyl ether complexes Macromolecules. 25: 1858-1863. |
0.96 |
|
| 1992 |
Karelson MM, Zerner MC. Theoretical treatment of solvent effects on electronic spectroscopy Journal of Physical Chemistry. 96: 6949-6957. |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 1992 |
Anderson WP, Behm P, Glennon TM, Graves SH, Zerner MC. Computational studies of complexes of 9-crown-3 and trithia-9-crown-3 American Chemical Society, Division of Petroleum Chemistry, Preprints. 37: 580-585. |
0.96 |
|
| 1991 |
Kanis DR, Ratner MA, Marks TJ, Zerner MC. Nonlinear optical characteristics of novel inorganic chromophores using the zindo formalism Chemistry of Materials. 3: 19-22. |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 1991 |
Baker JD, Zerner MC. Characterization of the random phase approximation with the intermediate neglect of differential overlap Hamiltonian for electronic spectroscopy Journal of Physical Chemistry. 95: 8614-8619. |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 1991 |
Parkinson WA, Zerner MC. Hyperpolarizability determined from the intermediate neglect of differential overlap model The Journal of Chemical Physics. 94: 478-483. |
0.96 |
|
| 1991 |
Karelson M, Katritzky AR, Zerner MC. AM1, PM3, and MNDO calculations of radical formation energies in the gas phase and in solution Journal of Organic Chemistry. 56: 134-137. |
0.96 |
|
| 1991 |
Baker JD, Zerner MC. A charge-iterative Hamiltonian for molecular electronic spectra Journal of Physical Chemistry. 95: 2307-2311. |
0.96 |
|
| 1991 |
Canuto S, Zerner MC, Diercksen GHF. Theoretical studies of the absorption spectra of polycyclic aromatic hydrocarbons Astrophysical Journal. 377: 150-157. |
0.96 |
|
| 1991 |
Cory MG, Zerner MC. Metal-ligand exchange coupling in transition-metal complexes Chemical Reviews. 91: 813-822. |
0.96 |
|
| 1990 |
Nilar SH, Zerner MC, Manne R. An approximate treatment of Kα X-ray emission chemical shifts in sulfur-containing molecules and ions Chemical Physics Letters. 168: 260-264. DOI: 10.1016/0009-2614(90)85607-E |
0.96 |
|
| 1990 |
Baker JD, Zerner MC. Applications of the random phase approximation with the INDO/S Hamiltonian: UVVIS spectra of free base porphin Chemical Physics Letters. 175: 192-196. DOI: 10.1016/0009-2614(90)85541-J |
0.96 |
|
| 1990 |
Karelson M, Zerner MC. On the n-π* blue shift accompanying solvation Journal of the American Chemical Society. 112: 9405-9406. |
0.96 |
|
| 1990 |
Baker JD, Zerner MC. Charge-dependent Hamiltonian for first- and second-row atomic properties Journal of Physical Chemistry. 94: 2866-2872. |
0.96 |
|
| 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 2. 195-201. |
0.96 |
|
| 1990 |
Thompson MA, Zerner MC, Fajer J. Electronic structure of bacteriochlorophyll dimers. Bacteriochlorin models Journal of Physical Chemistry. 94: 3820-3828. |
0.96 |
|
| 1990 |
Weiner B, Williams CJ, Heaney D, Zerner MC. Structures of C5H3 + Journal of Physical Chemistry. 94: 7001-7007. |
0.96 |
|
| 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. |
0.96 |
|
| 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. |
0.96 |
|
| 1989 |
Butler GB, Do CH, Zerner MC. The stereochemistry of styrene-maleic anhydride copolymers: 13C-NMR study and pvcilo and indo/1 calculations Journal of Macromolecular Science: Part a - Chemistry. 26: 1115-1135. DOI: 10.1080/00222338908052038 |
0.96 |
|
| 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 |
0.96 |
|
| 1989 |
Karelson MM, Tamm T, Katritzky AR, Cato SJ, Zerner MC. 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: 295-304. DOI: 10.1016/0898-5529(89)90036-5 |
0.96 |
|
| 1989 |
Edwards WD, Diercksen GHF, Zerner MC. Spin coupling in Cu porphyrin π-cation radicals Journal of Molecular Structure: Theochem. 199: 137-148. DOI: 10.1016/0166-1280(89)80047-8 |
0.96 |
|
| 1989 |
Kotzian M, Rösch N, Pitzer RM, Zerner MC. A spin-orbit interaction enhanced INDO/S-CI technique: applications to main group and transition metal heteronuclear diatomic molecules Chemical Physics Letters. 160: 168-174. DOI: 10.1016/0009-2614(89)87577-3 |
0.96 |
|
| 1989 |
Leszczynski J, Zerner MC. Molecular structure and vibrational spectra of dithionite ion by ab initio calculations Chemical Physics Letters. 159: 143-147. DOI: 10.1016/0009-2614(89)87398-1 |
0.96 |
|
| 1989 |
Canuto S, Zerner MC. On the inter-ring separation of the lowest excited and ionized states of [2.2]paracyclophane Chemical Physics Letters. 157: 353-358. DOI: 10.1016/0009-2614(89)87261-6 |
0.96 |
|
| 1989 |
Cameron A, Leszczynski J, Zerner MC, Weiner B. Structure and properties of C3H3 + cations Journal of Physical Chemistry. 93: 139-144. |
0.96 |
|
| 1989 |
Feng J, Leszczynski J, Weiner B, Zerner MC. The reaction C3H3 + + C2H2 and the structural isomers of C5H5 + Journal of the American Chemical Society. 111: 4648-4655. |
0.96 |
|
| 1989 |
Karelson MM, Katritzky AR, Szafran M, Zerner MC. 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 Journal of Organic Chemistry. 54: 6030-6034. |
0.96 |
|
| 1989 |
Parkinson WA, Zerner MC. The calculation of dynamic molecular polarizability The Journal of Chemical Physics. 90: 5606-5611. |
0.96 |
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| 1988 |
Cameron AD, Fitzgerald G, Zerner MC. The geometry of [TiH6]2- [1] Inorganic Chemistry. 27: 3437-3439. |
0.96 |
|
| 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. |
0.96 |
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| 1988 |
Cundari TR, Zerner MC, Drago RS. Electronic causes of dissymmetry in side-on-bonded dioxygen complexes Inorganic Chemistry. 27: 4239-4241. |
0.96 |
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| 1988 |
Thompson MA, Zerner MC. On the red shift of the bacteriochlorophyll-b dimer spectra Journal of the American Chemical Society. 110: 606-607. |
0.96 |
|
| 1987 |
Parkinson WA, Zerner MC. Calculation of molecular polarizabilities for large systems within the random phase approximation Chemical Physics Letters. 139: 563-570. DOI: 10.1016/0009-2614(87)87343-8 |
0.96 |
|
| 1987 |
Edwards WD, Zerner MC. A generalized restricted open-shell Fock operator Theoretica Chimica Acta. 72: 347-361. DOI: 10.1007/BF01192227 |
0.96 |
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| 1987 |
Culberson JC, Knappe P, Rösch N, Zerner MC. An intermediate neglect of differential overlap (INDO) technique for lanthanide complexes: studies on lanthanide halides Theoretica Chimica Acta. 71: 21-39. DOI: 10.1007/BF00538479 |
0.96 |
|
| 1987 |
Hanson LK, Fajer J, Thompson MA, Zerner MC. Electrochromic effects of charge separation in bacterial photosynthesis: Theoretical models Journal of the American Chemical Society. 109: 4728-4730. |
0.96 |
|
| 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 2. 1701-1705. |
0.96 |
|
| 1986 |
Edwards WD, Weiner B, Zerner MC. On the low-lying states and electronic spectroscopy of iron(II) porphine. Journal of the American Chemical Society. 108: 2196-204. PMID 22175559 DOI: 10.1021/ja00269a012 |
0.96 |
|
| 1986 |
Taylor CA, Zerner MC, Ramsey B. Ab initio electronic structure calculations of the C2H5B potential energy surface: The stability of borirane Journal of Organometallic Chemistry. 317: 1-10. DOI: 10.1016/S0022-328X(00)99339-2 |
0.96 |
|
| 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 |
0.96 |
|
| 1986 |
Cullen JM, Lipscomb WN, Zerner MC. An integral-partitioned multiple perturbation theory: calculations on boron hydrides Chemical Physics Letters. 125: 313-318. DOI: 10.1016/0009-2614(86)85163-6 |
0.96 |
|
| 1986 |
Katritzky AR, Zerner MC, Karelson MM. A quantitative assessment of the merostabilization energy of carbon-centered radicals Journal of the American Chemical Society. 108: 7213-7214. |
0.96 |
|
| 1986 |
Feng J, Zheng X, Zerner MC. Theoretical study of ipso attack in aromatic nitration Journal of Organic Chemistry. 51: 4531-4536. |
0.96 |
|
| 1986 |
Anderson WP, Edwards WD, Zerner MC. Calculated spectra of hydrated ions of the first transition-metal series Inorganic Chemistry. 25: 2728-2732. |
0.96 |
|
| 1986 |
Larsson S, Ståhl K, Zerner MC. Hexaamminecobalt electron-self-exchange reaction Inorganic Chemistry. 25: 3033-3037. |
0.96 |
|
| 1985 |
Culberson JC, Zerner MC. Calculation of molecular electrostatic potentials within the indo framework Chemical Physics Letters. 122: 436-441. DOI: 10.1016/0009-2614(85)87242-0 |
0.96 |
|
| 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 |
0.96 |
|
| 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. |
0.96 |
|
| 1985 |
Forber CL, Kelusky EC, Bunce NJ, Zerner MC. Electronic spectra of cis- and trans-azobenzenes: Consequences of ortho substitution Journal of the American Chemical Society. 107: 5884-5890. |
0.96 |
|
| 1982 |
Matos M, Maffeo B, Zerner MC. On the parametrisation of semi-empirical methods for ionic crystals Journal of Physics C: Solid State Physics. 15: 7351-7354. DOI: 10.1088/0022-3719/15/36/016 |
0.96 |
|
| 1982 |
Anderson WP, Edwards WD, Zerner MC, Canuto S. A comparison of theoretical models for interpreting the photoelectron spectrum of borazine Chemical Physics Letters. 88: 185-192. DOI: 10.1016/0009-2614(82)83365-4 |
0.96 |
|
| 1982 |
Cullen JM, Zerner MC. A diagrammatic construction of the direct configuration interaction method Chemical Physics Letters. 88: 448-454. DOI: 10.1016/0009-2614(82)83151-5 |
0.96 |
|
| 1982 |
Cullen JM, Zerner MC. A constant denominator perturbation theory for molecular energy Theoretica Chimica Acta. 61: 203-226. DOI: 10.1007/BF00550967 |
0.96 |
|
| 1982 |
De Mello PC, Edwards WD, Zerner MC. A theoretical study of the Cr-Cr quadruple bond Journal of the American Chemical Society. 104: 1440-1442. |
0.96 |
|
| 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. |
0.96 |
|
| 1982 |
Cullen JM, Zerner MC. The linked singles and doubles model: An approximate theory of electron correlation based on the coupled-cluster ansatz The Journal of Chemical Physics. 77: 4088-4109. |
0.96 |
|
| 1982 |
Edwards WD, Head JD, Zerner MC. On the electronic excited states of model chlorophyll Journal of the American Chemical Society. 104: 5833-5834. |
0.96 |
|
| 1980 |
Zerner MC, Loew GH, Kirchner RF, Mueller-Westerhoff UT. An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene Journal of the American Chemical Society. 102: 589-599. |
0.96 |
|
| 1979 |
Ridley JE, Zerner MC. Calculated spectra of benzaldehyde and benzoic acid Journal of Molecular Spectroscopy. 76: 71-85. DOI: 10.1016/0022-2852(79)90218-2 |
0.96 |
|
| 1979 |
Zerner MC, Hehenberger M. A dynamical damping scheme for converging molecular scf calculations Chemical Physics Letters. 62: 550-554. DOI: 10.1016/0009-2614(79)80761-7 |
0.96 |
|
| 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 |
0.96 |
|
| 1978 |
Zerner MC, Parr RG. Simple molecular orbital treatment of diatomic force constants The Journal of Chemical Physics. 69: 3858-3867. |
0.96 |
|
| 1977 |
Singh SR, Zerner MC. The collocation variational method for solving Fredholm integral equations and an application to potential scattering Journal of Physics a: General Physics. 10: 1281-1286. DOI: 10.1088/0305-4470/10/8/006 |
0.96 |
|
| 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 |
0.96 |
|
| 1977 |
Bunce NJ, Schoch JP, Zerner MC. Photorearrangement of azoxybenzene to 2-hydroxyazobenzene. Evidence for electrophilic substitution by oxygen Journal of the American Chemical Society. 99: 7986-7991. |
0.96 |
|
| 1976 |
Singh SR, Zerner MC. On the inversion of the classical second virial coefficient Journal of Statistical Physics. 14: 351-357. DOI: 10.1007/BF01030199 |
0.96 |
|
| 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 |
0.96 |
|
| 1975 |
Cullen J, Zerner MC. An approximate variational perturbation method Chemical Physics Letters. 34: 591-593. DOI: 10.1016/0009-2614(75)85569-2 |
0.96 |
|
| 1975 |
Singh SR, Zerner MC. An application of the method of the Padé approximants to sum the virial series Lettere Al Nuovo Cimento. 12: 325-328. DOI: 10.1007/BF02790611 |
0.96 |
|
| 1975 |
Hartman A, Zerner MC. Inner-shell Eigenvalues from valence orbital only calculations Theoretica Chimica Acta. 37: 47-65. DOI: 10.1007/BF00549770 |
0.96 |
|
| 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 |
0.96 |
|
| 1972 |
Zerner MC. Removal of core orbitals in ‘valence orbital only’ calculations Molecular Physics. 23: 963-978. DOI: 10.1080/00268977200100961 |
0.96 |
|
| 1967 |
Zerner M, Gouterman M. Porphyrins - X. Extended Hückel calculations on alkaline earth complexes Theoretica Chimica Acta. 8: 26-34. DOI: 10.1007/BF00533622 |
0.96 |
|
| 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 |
0.96 |
|
| 1966 |
Zerner M, Gouterman M. Porphyrins - IV. Extended Hückel calculations on transition metal complexes Theoretica Chimica Acta. 4: 44-63. DOI: 10.1007/BF00526010 |
0.96 |
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