Zobrazeno 1 - 10 of 21 pro vyhledávání: '"Herbert E. Popkie"'
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Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures. V. Ab initio and MODPOT LCAO-MO-SCF calculations on the chlorofluoromethanes
Autor: Herbert E. Popkie, Joyce J. Kaufman
Publikováno v: International Journal of Quantum Chemistry. 12:433-443
Ab initio LCAO-MO-SCF calculations were carried out on the chlorofluoromethanes CF4, CF3Cl, CF2Cl2, CFCl3, and CCl4 both with a minimum STO 4–3G basis set and with a larger, extended s. p basis set. Ab initio effective core model potential (31G/MOD
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dd7dfdb19a930826db85e55acd063b04
https://doi.org/10.1002/qua.560120851
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3
Nonempirical ab initio MODPOT, VRDDO, and MODPOT/VRDDO calculations. X. The attack of the simplest ultimate carcinogen, CH3+, on guanine by a MERGE technique and a possible fundamental difference between methylating versus ethylating ultimate carcinogens
Autor: Herbert E. Popkie, P. C. Hariharan, Joyce J. Kaufman
Publikováno v: International Journal of Quantum Chemistry. 16:255-265
Ab initio MODPOT/VRDDO/MERGE SCF calculations have been carried out for the attack of CH3+ on O6 and N7 of guanine (for both planar and pyramidal CH3+). There are minima in the potential energy surfaces at about 3 bohr. As expected, there is a crossi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b2a809c5404ca44e1efc2a7f00668dfa
https://doi.org/10.1002/qua.560160827
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4
Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures: I. HF, F2, HCl, Cl2, formamide, pyrrole, pyridine, and nitrobenzene
Autor: Joyce J. Kaufman, Herbert E. Popkie
Publikováno v: International Journal of Quantum Chemistry. 10:47-57
The nonempirical valence electron LCAO-MO-SCF model potential (MODPOT) procedure of Bonifacic and Huzinaga has been applied to the HF, F2, HCl, Cl2, formamide, pyrrole, pyridine, and nitrobenzene molecules. The results indicate that the method gives
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2fde3a82b82b23b6ddc4387911c18a7e
https://doi.org/10.1002/qua.560100805
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5
Ab initio and nonempirical MODPOT/VRDDO calculations on drugs, carcinogens, suspected teratogens, and biomolecules
Autor: Harry J. T. Preston, Herbert E. Popkie, Joyce J. Kaufman
Publikováno v: International Journal of Quantum Chemistry. 14:201-218
In this paper are presented our recent nonempirical ab initio MODPOT/VRDDO calculations on a variety of drugs and biomolecules: nucleic acid constituents, normal neurotransmitters and their metabolites, carcinogens and their activated metabolites, an
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9530b57ad6149618eb655939f9a5d736
https://doi.org/10.1002/qua.560140721
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7
Ab-initio and approximately rigorous calculations on small, medium, and large systems
Autor: Harry J. T. Preston, Herbert E. Popkie, Joyce J. Kaufman
Publikováno v: International Journal of Quantum Chemistry. 11:1005-1015
We have explored two areas of approximately rigorous calculations for computing nonempirical wave functions for heavy and/or large molecules orders of magnitude faster than with conventional ab-initio methods but with the same chemical accuracy. Firs
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3d6aa2339d0ff2083441bfc21aca7044
https://doi.org/10.1002/qua.560110613
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8
Molecular calculations with the nonempiricalab initioMODPOT,VRDDO, andMODPOT/VRDDO procedures. IX. Carcinogenic benzo(a)pyrene and its metabolites using a MERGE technique
Autor: Surat Palalikit, P. C. Hariharan, Joyce J. Kaufman, Herbert E. Popkie
Publikováno v: International Journal of Quantum Chemistry. 14:793-800
Ab initioMODPOT/VRDDO/MERGE calculations were carried out on carcinogenic 3-methylcholanthrene (3-MCA) and its metabolites. The results for 3-MCA were compared to our earlier similar calculations for carcinogenic benzo(a)pyrene (BP). Both compounds 3
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::65d7e6689cb5234312f7d891d2853b98
https://doi.org/10.1002/qua.560140611
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9
Molecular calculations with the VRDDO, MODPOT and MODPOT/VRDDO procedures. MODPOT/SCF + CI calculations to determine electron affinities of alkali metal atoms
Autor: Joyce J. Kaufman, Herbert E. Popkie
Publikováno v: Chemical Physics Letters. 47:55-58
Self-consistent field model potential (MODPOT/SCF) and model potential configuration interaction (MODPOT/CI) calculations have been carried out on the Li, Na and K atoms and on the Li − , Na − and K − anions. Only the valence electrons were con
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0140fcf578547f5ab2095af6965b1d2f
https://doi.org/10.1016/0009-2614(77)85305-0
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10
Molecular calculations with the nonempiricalab initioMODPOT,VRDDO, andMODPOT/VRDDO procedures. XI. Theoretical study of the [C6H5OH?OC6H5]? molecular complex:Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps
Autor: W. A. Sokalski, Herbert E. Popkie, P. C. Hariharan, Joyce J. Kaufman, Carlo Petrongolo
Publikováno v: International Journal of Quantum Chemistry. 18:173-184
The transport of C6H5O− (or similarly charged moieties) through a lipoidal membrane may possibly be facilitated by forming complexes with the neutral compound. Thus, theoretical studies were performed on the model [C6H5OH OC6H5]− molecular comple
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2857ff484076552def1fcc4c595a364d
https://doi.org/10.1002/qua.560180124
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