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21.
We consider a SDE with a smooth multiplicative non-degenerate noise and a possibly unbounded Hölder continuous drift term. We prove the existence of a global flow of diffeomorphisms by means of a special transformation of the drift of Itô-Tanaka type. The proof requires non-standard elliptic estimates in Hölder spaces. As an application of the stochastic flow, we obtain a Bismut-Elworthy-Li type formula for the first derivatives of the associated diffusion semigroup. 相似文献
22.
23.
从原子到大分子体系的计算机模拟——计算化学50年 总被引:2,自引:0,他引:2
本文综述并修订了从20世纪50年代末至今,我们在计算化学领域所做的一些有意义的工作。序言部分把我们的工作置于当代科学的背景之下。然后我们以一种经典的基准测试体系——一种新的单粒子表象(即替代传统的原子和分子自旋轨道的化学自旋轨道)所构建的氢分子(H2)波函数——作为开始。用Hartree-Fock-Heitler-Lo... 相似文献
24.
Partial molar enthalpies and excess enthalpies HE of binary mixtures of heptane + secondary and tertiary n-alkyl, primary cycloalkyl, and secondary (hetero)cyclic amines have been determined at 298.15 K by isothermal titration calorimetry in the whole composition range. All mixtures showed positive HE values which decrease with increasing amine size in each category, and decrease in the order cyclic primary > cyclic secondary > linear primary [1] > secondary > tertiary when comparing amines of similar size in different categories. From partial molar enthalpies at infinite dilution and known enthalpies of vaporization, the solvation enthalpies have been calculated either for heptane in amines and for amines in heptane. These quantities, together with their cavitational and interactional terms obtained applying the scaled particle theory, are discussed to get insight into the types and relative strength of solute-solvent interactions and into their effects on molecular structure features such as branching and cyclization. 相似文献
25.
Secco Andrea Carniato Fabio Gatti Giorgio Marabello Domenica Sappa Enrico 《Journal of Sol-Gel Science and Technology》2011,58(2):564-571
Abstract
The triruthenium complexes containing alkynols ligands have been reacted with 2(diphenylphosphino)ethyl-triethoxysilane (dpts), obtaining novel chemically stable disubstituted complexes. The same disubstituted Ru complexes above described were also synthesized following another approach based on the reaction from the phosphine substituted complex Ru3(CO)10(dpts)2 and the same alkynols ligands used to obtain the above triruthenium complexes. One of these stable complexes, the HRu3(CO)7[C≡C(Me)2(OH)](dpts)2 compound was grafted on the mesoporous silica SBA-15 and on γ-Al2O3 surface in order to obtain novel hybrid materials to employ in heterogeneous catalysis. The resulting materials have been characterized by multidisciplinary approach based on inductively coupled plasma-mass spectrometry (ICP-MS), FT-IR, XRD, physisorption measurements and DR-UV–Visible spectroscopy. 相似文献26.
Alessandro Lo Giudice Paolo Olivero Claudio Manfredotti Marco Marinelli Enrico Milani Federico Picollo Giuseppe Prestopino Alessandro Re Valentino Rigato Claudio Verona Gianluca Verona‐Rinati Ettore Vittone 《固体物理学:研究快报》2011,5(2):80-82
In order to evaluate the charge collection efficiency (CCE) profile of single‐crystal diamond devices based on a p‐type/intrinsic/metal configuration, a lateral Ion Beam Induced Charge (IBIC) analysis was performed over their cleaved cross sections using a 2 MeV proton microbeam. CCE profiles in the depth direction were extracted from the cross‐sectional maps at variable bias voltage. IBIC spectra relevant to the depletion region extending beneath the frontal Schottky electrode show a 100% CCE, with a spectral resolution of about 1.5%. The dependence of the width of the high efficiency region from applied bias voltage allows the constant residual doping concentration of the active region to be evaluated. The region where the electric field is absent shows an exponentially decreasing CCE profile, from which it is possible to estimate the diffusion length of the minority carriers by means of a drift–diffusion model. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
27.
Denis Bonheure Enrico Serra 《NoDEA : Nonlinear Differential Equations and Applications》2011,18(2):217-235
We consider a classical semilinear elliptic equation with Neumann boundary conditions on an annulus in R
N
. The nonlinear term is the product of a radially symmetric coefficient with a pure power. We prove that if the power is sufficiently
large, the problem admits at least three distinct positive and radial solutions. In case the coefficient is constant, we show
that none of the three solutions is constant. The methods are variational and are based on the study of a suitable limit problem. 相似文献
28.
An alleged weakness of heuristic optimisation methods is the stochastic character of their solutions: instead of finding the
truly optimal solution, they only provide a stochastic approximation of this optimum. In this paper we look into a particular
application, portfolio optimisation. We demonstrate that the randomness of the ‘optimal’ solution obtained from the algorithm
can be made so small that for all practical purposes it can be neglected. More importantly, we look at the relevance of the
remaining uncertainty in the out-of-sample period. The relationship between in-sample fit and out-of-sample performance is
not monotonous, but still, we observe that up to a point better solutions in-sample lead to better solutions out-of-sample.
Beyond this point there is no more cause for improving the solution any further: any in-sample improvement leads out-of-sample
only to financially meaningless improvements and unpredictable changes (noise) in performance. 相似文献
29.
Enrico Luchinat Letizia Barbieri Matteo Cremonini Alessio Nocentini Claudiu T. Supuran Lucia Banci 《Angewandte Chemie (International ed. in English)》2020,59(16):6535-6539
Structure‐based drug development is often hampered by the lack of in vivo activity of promising compounds screened in vitro, due to low membrane permeability or poor intracellular binding selectivity. Herein, we show that ligand screening can be performed in living human cells by “intracellular protein‐observed” NMR spectroscopy, without requiring enzymatic activity measurements or other cellular assays. Quantitative binding information is obtained by fast, inexpensive 1H NMR experiments, providing intracellular dose‐ and time‐dependent ligand binding curves, from which kinetic and thermodynamic parameters linked to cell permeability and binding affinity and selectivity are obtained. The approach was applied to carbonic anhydrase and, in principle, can be extended to any NMR‐observable intracellular target. The results obtained are directly related to the potency of candidate drugs, that is, the required dose. The application of this approach at an early stage of the drug design pipeline could greatly increase the low success rate of modern drug development. 相似文献
30.