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Partovi MH 《Physical review letters》2002,89(14):144101
A Hamilton-Jacobi formulation of the Lyapunov spectrum and Kolmogorov-Sinai (KS) entropy is developed. It is numerically efficient and reveals a close relation between the KS invariant and the classical action. This formulation is extended to the quantum domain using the Madelung-Bohm orbits associated with the Schroedinger equation. The resulting quantum KS invariant for a given orbit equals the mean decay rate of the probability density along the orbit, while its ensemble average measures the mean growth rate of configuration-space information for the quantum system. 相似文献
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This study examines the difficulties college students experience when creating and interpreting graphs in which speed is one of the variables. Nineteen students, all preservice elementary or middle school teachers, completed an upper‐level course exploring algebraic concepts. Although all of these preservice teachers had previously completed several mathematics courses, including calculus, they demonstrated widespread misconceptions about the variable speed. This study identifies four cognitive obstacles held by the students, provides excerpts of their graphical constructions and verbal interpretations, and discusses potential causes for the confusion. In particular, misconceptions arose when students interpreted the behavior and nature of speed within a graphical context, as well as in situations where they were required to construct a graph involving speed as a variable. The study concludes by offering implications for the teaching and learning of speed and its interpretation within a graphical setting. 相似文献
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Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory 下载免费PDF全文
Pouya Partovi‐Azar Matthias Berg Simone Sanna Thomas D. Kühne 《International journal of quantum chemistry》2016,116(15):1160-1165
Recently, the quantum harmonic oscillator model has been combined with maximally localized Wannier functions to account for long‐range dispersion interactions in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013, 139, 054106). Here, we present a new, improved set of values for the three parameters involved in this scheme. To test the new parameter set we have computed the potential energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers interacting within different configurations, and a water molecule physisorbed on pristine graphene. While the original set of parameters generally overestimates the interaction energies and underestimates the equilibrium distances, the new parameterization substantially improves the agreement with experimental and theoretical reference values. © 2016 Wiley Periodicals, Inc. 相似文献
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CM Silva MF Duarte ML Mira MH Florêncio K Versluis AJ Heck 《Rapid communications in mass spectrometry : RCM》1999,13(12):1098-1103
Fast atom bombardment, combined with high-energy collision-induced tandem mass spectrometry, has been used to investigate gas-phase metal-ion interactions with captopril, enalaprilat and lisinopril, all angiotensin-converting enzyme inhibitors.Suggestions for the location of metal-binding sites are presented. For captopril, metal binding occurs most likely at both the sulphur and the nitrogen atom. For enalaprilat and lisinopril, binding preferably occurs at the amine nitrogen. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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Fei Li Bin Su Fernando Cortes Salazar Raheleh Partovi Nia Hubert H. Girault 《Electrochemistry communications》2009,11(2):473-476
Scanning electrochemical microscopy (SECM) was used to monitor in situ hydrogen peroxide (H2O2) produced at a polarized water/1,2-dichloroethane (DCE) interface. The water/DCE interface was formed between a DCE droplet containing decamethylferrocene (DMFc) supported on a solid electrode and an acidic aqueous solution. H2O2 was generated by reducing oxygen with DMFc at the water/DCE interface, and was detected with a SECM tip positioned in the vicinity of the interface using a substrate generation/tip collection mode. This work shows unambiguously how the H2O2 generation depends on the polarization of the liquid/liquid interface, and how proton-coupled electron transfer reactions can be controlled at liquid/liquid interfaces. 相似文献
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Imren Hatay Bin Su Dr. Fei Li Dr. Raheleh Partovi‐Nia Heron Vrubel Xile Hu Prof. Mustafa Ersoz Prof. Hubert H. Girault Prof. 《Angewandte Chemie (International ed. in English)》2009,48(28):5139-5142
Blowing bubbles : Hydrogen evolution by proton reduction with [(C5Me5)2Fe] occurs at a soft interface between water and 1,2‐dichloroethane (DCE). The reaction proceeds by proton transfer assisted by [(C5Me5)2Fe] across the water–DCE interface with subsequent proton reduction in DCE. The interface essentially acts as a proton pump, allowing hydrogen evolution by directly using the aqueous proton.