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Reconsideration of solvent effects calculated by semiempirical quantum chemical methods.
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- Journal of Computational Chemistry, 1993, v. 14, n. 3, p. 371, doi. 10.1002/jcc.540140312
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An approximate variational perturbation model for molecular energy.
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- International Journal of Quantum Chemistry, 1975, v. 9, p. 343, doi. 10.1002/qua.560090843
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Determination of one-centre core integrals from the average energies of atomic configurations.
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- International Journal of Quantum Chemistry, 1973, v. 7, n. 1, p. 35, doi. 10.1002/qua.560070106
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INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces.
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- Journal of Computational Chemistry, 2000, v. 21, n. 14, p. 1221, doi. 10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#
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APPROXIMATE QUANTUM MECHANICAL METHODS FOR LARGE MOLECULES.
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- Annals of the New York Academy of Sciences, 1981, v. 367, n. 1, p. 35, doi. 10.1111/j.1749-6632.1981.tb50560.x
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- Article
Is there a bridging ligand in metal-substituted zinc β-lactamases? A spectroscopic and theoretical answer.
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- International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 118, doi. 10.1002/qua.10098
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New parametrization scheme for the resonance integrals ( H.
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- International Journal of Quantum Chemistry, 2001, v. 81, n. 3, p. 187, doi. 10.1002/1097-461X(2001)81:3<187::AID-QUA1>3.0.CO;2-B
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Nonlinear optical properties of dicyanomethylene-derived heteroaromatic dyes: Semiempirical molecular orbital calculations and experimental investigations.
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- International Journal of Quantum Chemistry, 2000, v. 79, n. 4, p. 253, doi. 10.1002/1097-461X(2000)79:4<253::AID-QUA6>3.0.CO;2-K
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Theoretical investigation of the heterofullerenes C<sub>59</sub>N and C<sub>69</sub>N and their dimers.
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- International Journal of Quantum Chemistry, 2000, v. 78, n. 6, p. 422, doi. 10.1002/(SICI)1097-461X(2000)78:6<422::AID-QUA3>3.0.CO;2-Q
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Introduction: Klaus Rüdenberg.
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- International Journal of Quantum Chemistry, 2000, v. 76, n. 2, p. 115, doi. 10.1002/(SICI)1097-461X(2000)76:2<115::AID-QUA2>3.0.CO;2-B
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Theoretical studies on the structure and electronic spectra of some isomeric fullerene derivatives C<sub>60</sub>O<sub> n</sub> ( n=2, 3).
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- International Journal of Quantum Chemistry, 2000, v. 76, n. 1, p. 23, doi. 10.1002/(SICI)1097-461X(2000)76:1<23::AID-QUA3>3.0.CO;2-P
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Calculating ESR G tensors of doublet radicals by the semiempirical INDO/S method.
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- International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 577, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<577::AID-QUA22>3.0.CO;2-P
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Generalized symmetry-adapted interpolation procedure for finding transition states in internal rotations.
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- International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 563, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<563::AID-QUA21>3.0.CO;2-Z
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Book Review.
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- International Journal of Quantum Chemistry, 1999, v. 72, n. 5, p. 533, doi. 10.1002/(SICI)1097-461X(1999)72:5<533::AID-QUA6>3.0.CO;2-Q
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Book review.
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- International Journal of Quantum Chemistry, 1999, v. 71, n. 2, p. 215, doi. 10.1002/(SICI)1097-461X(1999)71:2<215::AID-QUA11>3.0.CO;2-N
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Books received.
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- International Journal of Quantum Chemistry, 1998, v. 69, n. 5, p. 691, doi. 10.1002/(SICI)1097-461X(1998)69:5<691::AID-QUA8>3.0.CO;2-Q
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Studies on the hydrogenation steps of the nitrogen molecule at the Azotobacter vinelandii nitrogenase site.
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- International Journal of Quantum Chemistry, 1998, v. 70, n. 6, p. 1159, doi. 10.1002/(SICI)1097-461X(1998)70:6<1159::AID-QUA5>3.0.CO;2-Z
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List of participants.
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- International Journal of Quantum Chemistry, 1998, v. 70, n. 1, p. 3, doi. 10.1002/(SICI)1097-461X(1998)70:1<3::AID-QUA2>3.0.CO;2-Y
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Spin-averaged Hartree-Fock procedure for spectroscopic calculations: The absorption spectrum of Mn<sup>2+</sup> in ZnS crystals.
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- International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 877, doi. 10.1002/(SICI)1097-461X(1997)65:5<877::AID-QUA51>3.0.CO;2-T
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Using theoretical descriptors to model solvent effects in the isomerization of cis-stilbene.
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- International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1595, doi. 10.1002/(SICI)1097-461X(1996)60:7<1595::AID-QUA41>3.0.CO;2-Z
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Comparison of theoretical models of solvation.
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- International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1585, doi. 10.1002/(SICI)1097-461X(1996)60:7<1585::AID-QUA40>3.0.CO;2-Z
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An examination of the electronic structure and spectroscopy of high- and low-spin model ferredoxin via several SCF and CI techniques.
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- International Journal of Quantum Chemistry, 1996, v. 63, n. 3, p. 781, doi. 10.1002/(SICI)1097-461X(1997)63:3<781::AID-QUA18>3.0.CO;2-7
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A Theoretical Model for the Active Site of Nitrogenase.
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- Chemistry - A European Journal, 1996, v. 2, n. 1, p. 83, doi. 10.1002/chem.19960020115
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- Article
Effect of Height on the Competitive Ability of Wheat with Oats.
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- Agronomy Journal, 2008, v. 100, n. 6, p. 1729, doi. 10.2134/agronj2008.0068
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Searching for transition states: The line- then- plane (.
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- International Journal of Quantum Chemistry, 1995, v. 55, n. 6, p. 429, doi. 10.1002/qua.560550602
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Theoretical predictions of the structures and electronic spectra of C<sub>60</sub>NH.
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- International Journal of Quantum Chemistry, 1995, v. 55, n. 1, p. 35, doi. 10.1002/qua.560550106
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Absorption and ionization spectra of model rubredoxins.
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- International Journal of Quantum Chemistry, 1995, v. 56, n. S22, p. 155, doi. 10.1002/qua.560560716
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An efficient method for calculating static polarizabilities from a correlated wave function.
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- International Journal of Quantum Chemistry, 1994, v. 49, n. 5, p. 601, doi. 10.1002/qua.560490506
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Solvent effects on the electronic spectrum of Reichardt's dye.
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- International Journal of Quantum Chemistry, 1994, v. 52, p. 361, doi. 10.1002/qua.560520836
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Multicavity SCRF calculation of ion hydration energies.
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- International Journal of Quantum Chemistry, 1994, v. 52, p. 339, doi. 10.1002/qua.560520834
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Introduction to a paper symposium on 'the role of Quantum Chemistry as a foundation for the principles of chemistry'.
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- International Journal of Quantum Chemistry, 1994, v. 49, n. 3, p. 129, doi. 10.1002/qua.560490302
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Perturbation-variational methods revisited.
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- International Journal of Quantum Chemistry, 1993, v. 47, n. 2, p. 103, doi. 10.1002/qua.560470202
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Electric multipole moment integrals evaluated over slater-type orbitals.
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- International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 431, doi. 10.1002/qua.560480843
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Electronic and geometric characteristics of precrystalline structures in highly dispersed Rh catalysts.
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- International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 195, doi. 10.1002/qua.560480822
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On the implications of the structure of 3′-azido-3′-deoxythymidine and related compounds to antiviral activity.
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- International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 743, doi. 10.1002/qua.560440506
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Calculation of <sup>13</sup>C-NMR chemical shift using the intermediate neglect of differential overlap model.
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- International Journal of Quantum Chemistry, 1992, v. 43, n. 3, p. 327, doi. 10.1002/qua.560430304
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Studies on CO bonding to Rh clusters using an intermediate neglect of differential overlap theory to model heterogeneous catalytic reactions.
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- International Journal of Quantum Chemistry, 1992, v. 44, p. 587, doi. 10.1002/qua.560440853
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On the calculation of oscillator strength for electronic transitions using 'effective core' methods.
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- International Journal of Quantum Chemistry, 1992, v. 44, p. 475, doi. 10.1002/qua.560440843
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Quantum chemical calculations on buckminsterfullerene and related structures. II. The electronic structure and spectra of some C<sub> n</sub> and C<sub> n</sub>Ca<sup>2+</sup> cages.
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- International Journal of Quantum Chemistry, 1991, v. 39, n. 3, p. 331, doi. 10.1002/qua.560390311
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Calculations on the electronic structure and spectroscopy of C<sub>60</sub> and C<sub>70</sub> cage structures.
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- International Journal of Quantum Chemistry, 1991, v. 40, p. 557, doi. 10.1002/qua.560400849
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An intermediate neglect of differential overlap model for second-row transition metal species.
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- International Journal of Quantum Chemistry, 1991, v. 39, n. 1, p. 31, doi. 10.1002/qua.560390106
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Quantum-chemical investigation of Buckminsterfullerene and related carbon clusters (I): The electronic structure and UV spectra of Buckminsterfullerene, and other C<sub>60</sub> cages.
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- International Journal of Quantum Chemistry, 1990, v. 37, n. 4, p. 599, doi. 10.1002/qua.560370426
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Reaction field effects on the electronic structure of carbon radical and ionic centers.
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- International Journal of Quantum Chemistry, 1990, v. 37, n. 1, p. 1, doi. 10.1002/qua.560370102
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A configuration-averaged Hartree-Fock procedure.
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- International Journal of Quantum Chemistry, 1989, v. 35, n. 4, p. 567, doi. 10.1002/qua.560350409
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An examination of perturbation-variational theory and scaling at fifth order.
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- International Journal of Quantum Chemistry, 1988, v. 33, n. 5, p. 373, doi. 10.1002/qua.560330502
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Toward an ionic mechanism of soot particle formation: Reactions between acetylene and tautomeric forms of the C.
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- International Journal of Quantum Chemistry, 1988, v. 34, p. 117, doi. 10.1002/qua.560340816
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A survey of optimization procedures for stable structures and transition states.
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- International Journal of Quantum Chemistry, 1988, v. 33, n. 3, p. 177, doi. 10.1002/qua.560330303
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Conceptual quantum chemistry: Models and applications. Special Subject Issues of Croatica Chemica Acta, Vol. 57, Nos. 5 and 6, pages 765-1674, 1984 Volumes Edited by Zvonimier B. Maksić.
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- International Journal of Quantum Chemistry, 1987, v. 31, n. 4, p. 693, doi. 10.1002/qua.560310414
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A theoretical analysis of photoaddition reactions of hydroxylazoaromatic compounds and the related thione analogs with olefins.
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- International Journal of Quantum Chemistry, 1987, v. 32, p. 283, doi. 10.1002/qua.560320730
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A quantum mechanical investigation into the fine specificity of the antibodies to soman, BE2, and CC1.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 6, p. 1845, doi. 10.1002/qua.560290618
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- Article