排序方式: 共有35条查询结果,搜索用时 15 毫秒
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Becker-Szendy R Bratton CB Cady R Casper D Dye ST Gajewski W Goldhaber M Haines TJ Halverson PG Jones TW Kielczewska D Kropp WR Learned JG LoSecco JM Matsuno S McGrew C Mudan MS Price L Reines F Schultz J Sobel HW Stone JL Sulak LR Svoboda R Wittel F 《Physical review D: Particles and fields》1991,43(4):1413-1415
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CLAUDIA L. PARKER OSCAR N. VENTURA STAN K. BURT RAÚL E. CACHAU 《Molecular physics》2013,111(17):2659-2668
We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields. 相似文献
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Abstract We analyze the efficiency of the international management of the Bay of Biscay anchovy. While a sharing agreement between France and Spain has been in place since 1992, the fish stock collapsed in 2005 and the fishery closed from 2005 to spring 2010. We consider differences in production technologies between both countries and calibrate our model using data from 1987 to 2009. Our results suggest two sources of rent dissipation under the existing sharing agreement: inefficient quota allocation and production inefficiencies due to inflexible national regulations. We discuss several alternatives to improve management. 相似文献
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A newly developed interface coupling a CHN combustion device (elemental analyser 'EA') to an isotope ratio mass spectrometer is described and evaluated. The purpose of the device is to extend the dynamic range of delta(13)C and delta(15)N analysis from less than 2 orders of magnitude to more than 3 orders of magnitude. Carbon isotope ratio measurements of atropine as a model compound have been performed analysing between 1 μg to 5 mg C with acceptable to excellent precision (0.6 to 0.06 per thousand, delta-notation). The correction due to the blank signal is critical for sample amounts smaller than 4 μg C. The maximum sample weight is determined by the combustion capacity of the EA. Larger sample amounts are measured using dilution of a small part of the EA effluent with helium. The dilution mechanism works virtually free of isotope fractionation. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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Becker-Szendy R Bratton CB Breault J Casper D Dye ST Ganezer K Gajewski W Goldhaber M Haines TJ Halverson PG Kielczewska D Kropp WR Learned JG LoSecco J Matsuno S McGrath G McGrew C Miller RS Price L Reines F Schultz J Sobel HW Stone JL Sulak LR Svoboda R 《Physical review D: Particles and fields》1994,49(5):2169-2173