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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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E L Lebeau R A Binstead T J Meyer 《Journal of the American Chemical Society》2001,123(43):10535-10544
The kinetics of electron transfer for the reactions cis-[Ru(IV)(bpy)2(py)(O)]2+ + H+ + [Os(II)(bpy)3]2+ <==> cis-[Ru(III)(bpy)2(py)(OH)]2+ + [Os(III)(bpy)3]3+ and cis-[Ru(III)(bpy)2(py)(OH)]2+ + H+ + [Os(II)(bpy)3]2+ <==> cis-[Ru(II)(bpy)2(py)(H2O)]2+ + [Os(III)(bpy)3]3+ have been studied in both directions by varying the pH from 1 to 8. The kinetics are complex but can be fit to a double "square scheme" involving stepwise electron and proton transfer by including the disproportionation equilibrium, 2cis-[Ru(III)(bpy)2(py)(OH)]2+ <==> (3 x 10(3) M(-1) x s(-1) forward, 2.1 x 10(5) M(-1) x s(-1) reverse) cis-[Ru(IV)(bpy)2(py)(O)]2+ + cis-[Ru(II)(bpy)2(py)(H2O)]2+. Electron transfer is outer-sphere and uncoupled from proton transfer. The kinetic study has revealed (1) pH-dependent reactions where the pH dependence arises from the distribution between acid and base forms and not from variations in the driving force; (2) competing pathways involving initial electron transfer or initial proton transfer whose relative importance depends on pH; (3) a significant inhibition to outer-sphere electron transfer for the Ru(IV)=O2+/Ru(III)-OH2+ couple because of the large difference in pK(a) values between Ru(IV)=OH3+ (pK(a) < 0) and Ru(III)-OH2+ (pK(a) > 14); and (4) regions where proton loss from cis-[Ru(II)(bpy)2(py)(H2O)]2+ or cis-[Ru(III)(bpy)2(py)(OH)]2+ is rate limiting. The difference in pK(a) values favors more complex pathways such as proton-coupled electron transfer. 相似文献
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Electro‐assembly of a Chromophore–Catalyst Bilayer for Water Oxidation and Photocatalytic Water Splitting 下载免费PDF全文
Dr. Dennis L. Ashford Dr. Benjamin D. Sherman Dr. Robert A. Binstead Prof. Joseph L. Templeton Prof. Thomas J. Meyer 《Angewandte Chemie (International ed. in English)》2015,54(16):4778-4781
The use of electropolymerization to prepare electrocatalytically and photocatalytically active electrodes for water oxidation is described. Electropolymerization of the catalyst RuII(bda)(4‐vinylpyridine)2 (bda=2,2′‐bipyridine‐6,6′‐dicarboxylate) on planar electrodes results in films containing semirigid polymer networks. In these films there is a change in the water oxidation mechanism compared to the solution analogue from bimolecular to single‐site. Electro‐assembly construction of a chromophore–catalyst structure on mesoporous, nanoparticle TiO2 films provides the basis for a dye‐sensitized photoelectrosynthesis cell (DSPEC) for sustained water splitting in a pH 7 phosphate buffer solution. Photogenerated oxygen was measured in real‐time by use of a two‐electrode cell design. 相似文献
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LUDVÍK BENEŠ KLÁRA MELÁNOVÁ JAN SVOBODA VÍTĚZSLAV ZIMA 《Journal of inclusion phenomena and macrocyclic chemistry》2006,55(3-4):289-293
Intercalates of o-, m-, and p-toluidine into α-Zr(HPO4)2 · H2O were prepared and characterized by powder X-ray diffraction, thermogravimetric analysis and infrared spectroscopy. As follows from IR, toludine molecules are protonated in the interlayer space. Toluidine molecules are arranged in a bimolecular way in the intercalates containing more than 1.5 toluidine molecules per Zr atom. On the other hand, a monolayer of the toluidine molecules is supposed in the intercalates with less than one toluidine molecule per Zr atom. 相似文献