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排序方式: 共有97条查询结果,搜索用时 31 毫秒
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Soderstrom E McKenna JA Abrams GS Adolphsen CE Averill D Ballam J Barish BC Barklow T Barnett BA Bartelt J Bethke S Blockus D Bonvicini G Boyarski A Brabson B Breakstone A Bulos F Burchat PR Burke DL Cence RJ Chapman J Chmeissani M Cords D Coupal DP Dauncey P DeStaebler HC Dorfan DE Dorfan JM Drewer DC Elia R Feldman GJ Fernandes D Field RC Ford WT Fordham C Frey R Fujino D Gan KK Gero E Gidal G Glanzman T Goldhaber G Gomez Cadenas JJ Gratta G Grindhammer G Grosse-Wiesmann P Hanson G Harr R 《Physical review letters》1990,64(25):2980-2983
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Komamiya S Abrams GS Adolphsen CE Averill D Ballam J Barish BC Barklow T Barnett BA Bartelt J Bethke S Blockus D Bonvicini G Boyarski A Brabson B Breakstone A Bulos F Burchat PR Burke DL Cence RJ Chapman J Chmeissani M Cords D Coupal DP Dauncey P DeStaebler HC Dorfan DE Dorfan JM Drewer DC Elia R Feldman GJ Fernandes D Field RC Ford WT Fordham C Frey R Fujino D Gan KK Gatto C Gero E Gidal G Glanzman T Goldhaber G Gomez Cadenas JJ Gratta G Grindhammer G Grosse-Wiesmann P Hanson G Harr R 《Physical review letters》1990,64(24):2881-2884
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Hannan EL 《The Journal of the Operational Research Society》1984,35(2):117-129
The cost allocation process in hospitals typically entails an accounting step-down procedure whereby costs are allocated from non-revenue producing service centres to revenue centres. The resulting revenue centre costs are then compared with the third party (Blue Cross, Medicare, Medicaid) allowable costs. Any costs in excess of the allowable costs are not reimbursable. This procedure has been conceptualized using a Markov chain in a recent journal article. The purpose of this paper is to demonstrate how the Markov model may be used to assess the impact of various changes in the original data without having to recalculate the entire step-down process via a Markov model or any other procedure. The changes include an alternate step-down model, a different cost allocation basis for one or more service centres, and the expansion or contraction of one or more service centres. 相似文献
10.
R. Q. Topper K. Chung C. M. Boelke D. Louie J. S. Kang R. Hannan T. Kiang L. H. Chan 《Theoretical chemistry accounts》2003,109(4):233-238
2-(Acetylamino)fluorene (AAF), a potent mutagen and a prototypical example of the mutagenic aromatic amines, forms covalent
adducts to DNA after metabolic activation in the liver. A benchmark study of AAF is presented using a number of the most widely
used molecular mechanics and semiempirical computational methods and models. The results are compared to higher-level quantum
calculations and to experimentally obtained crystal structures. Hydrogen bonding between AAF molecules in the crystal phase
complicates the direct comparison of gas-phase theoretical calculations with experiment, so Hartree–Fock (HF) and Becke–Perdew
(BP) density functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.
Systematic conformer searches and dihedral energy landscapes were carried out for AAF using the SYBYL and MMFF94 molecular
mechanics force fields; the AM1, PM3 and MNDO semiempirical quantum mechanics methods; HF using the 3-21G*and 6-31G* basis
sets; and DFT using the nonlocal BP functional and double numerical polarization basis sets. MMFF94, AM1, HF and DFT calculations
all predict the same planar structures, whereas SYBYL, MNDO and PM3 all predict various nonplanar geometries. The AM1 energy
landscape is in substantial agreement with HF and DFT predictions; MMFF94 is qualitatively similar to HF and DFT; and the
MNDO, PM3 and SYBYL results are qualitatively different from the HF and DFT results and from each other. These results are
attributed to deficiencies in MNDO, PM3 and SYBYL. The MNDO, PM3 and SYBYL models may be unreliable for compounds in which
an amide group is immediately adjacent to an aromatic ring.
Received: 26 May 2002 / Accepted: 12 December 2002 /
Published online: 14 February 2003 相似文献