Zobrazeno 1 - 10
of 245
pro vyhledávání: '"Michael C. Zerner"'
Autor:
Michael C. Zerner, John M. Cullen
Publikováno v:
International Journal of Quantum Chemistry. 22:301-317
A constant denominator perturbation theory based on a zeroth-order Hamiltonian characterized by degenerate subsets of orbitals is developed to fourth order. This formulation allows a decoupling of the numerators of the perturbation sequence, allowing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63727396e292c83bc21c856913dadbfd
https://doi.org/10.1002/qua.560220832
https://doi.org/10.1002/qua.560220832
Publikováno v:
International Journal of Quantum Chemistry. 30:267-276
We examine 19-pinacolyl (methyl) phosphonofluoridate (soman) [CH3P(O)(F)OCH(CH3)-C(CH3)3] analogues and correlate their fine specificity toward the antibody BE2 using electrostatic potentials (EP) based on INDO/S calculations. It is found that the sh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bba6ce125ceee79fe2154a6537b3286
https://doi.org/10.1002/qua.560300826
https://doi.org/10.1002/qua.560300826
Autor:
Michael C. Zerner, John Cullen
Publikováno v:
International Journal of Quantum Chemistry. 9:343-350
A variational procedure is applied to the perturbation treatment of the configuration interaction matrix of Diner, Malrieu, and Claverie (PCILO) to yield a method that appears to better reproduce the exact energy surface for small molecules. In addit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::db94625cf9da122e32e18523c09b7d35
https://doi.org/10.1002/qua.560090843
https://doi.org/10.1002/qua.560090843
Publikováno v:
International Journal of Quantum Chemistry. 88:118-132
The spectral features of Co(II)-substituted metallo-β-lactamases were analyzed. Nuclear magnetic resonance (NMR) evidence is provided that shows no magnetic coupling between the two metal ions in Co(II),Co(II)-βLII (β-lactamase II from Bacillus ce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::362a02332df6f112388b7e645b087960
https://doi.org/10.1002/qua.10098
https://doi.org/10.1002/qua.10098
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 543:129-146
The effect of structural variations of either the donor (number and position of methoxy groups, replacement of the aryl by Fischer's base) or the acceptor moiety (bisacylation of the amino group, extension of the conjugated system by condensation wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::99c4934299173b04033d9fba70d82776
https://doi.org/10.1016/s0166-1280(00)00851-4
https://doi.org/10.1016/s0166-1280(00)00851-4
Publikováno v:
Inorganic Chemistry. 40:1837-1845
Important structural and mechanistic details concerning the non-heme, low-spin Fe(III) center in nitrile hydratase (NHase) remain poorly understood. We now report projection unrestricted Hartree-Fock (PUHF) calculations on the spin preferences of a s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebda5f50d4367868e7f6844635200d01
https://doi.org/10.1021/ic0009021
https://doi.org/10.1021/ic0009021
Publikováno v:
Scopus-Elsevier
A new parameterization for copper at the INDO/CI level is presented. Results for excitation energies, ionization potentials, and electron detachment energies are presented for selected copper clust ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb2bfb1277faf7cbdadbf8a66bf5c736
https://doi.org/10.1002/1096-987x(20001115)21:14<1221::aid-jcc1>3.0.co
https://doi.org/10.1002/1096-987x(20001115)21:14<1221::aid-jcc1>3.0.co
Publikováno v:
The Journal of Chemical Physics. 113:2203-2213
Ground state spin–orbit effects in the molecules V2, VNb, and Nb2 have been investigated using self-consistent field configuration interaction (SCF/CI) calculations based on the intermediate neglect of differential overlap Hamiltonian parameterized
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61a3a48f18c64f7237fd55b3fc3ba5a8
https://doi.org/10.1063/1.482034
https://doi.org/10.1063/1.482034
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 527:193-202
The Al3+-anhydrotetracycline (AHTC) complexation process is analyzed using the calculated UV/VIS electronic spectra for the free ligand and several distinct complexed forms. The results obtained for the free ligand suggest two possible chemical proce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ad93ab9decff98484f8f252978def29
https://doi.org/10.1016/s0166-1280(00)00492-9
https://doi.org/10.1016/s0166-1280(00)00492-9
Publikováno v:
The Journal of Chemical Physics. 112:9874-9880
We examine the spectroscopic red shifts that occur when benzene is dissolved in (liquid) benzene, in cyclohexane, in carbon tetrachloride, and in water. For this we develop a mixed classical/quantum model in which uncorrelated structures are obtained
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b8e5fe303c2b718c15ce83d4bbe0a29e
https://doi.org/10.1063/1.481624
https://doi.org/10.1063/1.481624