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1.
The binding of a set of 10 triphenoxypyridine derivatives to two serine proteases, factor Xa and trypsin, has been used to analyze factors related to sampling and convergence in free energy calculations based on molecular dynamics simulation techniques. The inhibitors investigated were initially proposed as part of the Critical Assessment of Techniques for Free Energy Evaluation (CATFEE) project for which no experimental results nor any assessment of the predictions submitted by various groups have ever been published. The inhibitors studied represent a severe challenge for explicit free energy calculations. The mutations from one compound to another involve up to 19 atoms, the creation and annihilation of net charge and several alternate binding modes. Nevertheless, we demonstrate that it is possible to obtain highly converged results (+/- 5-10 kJ/mol) even for such complex multi-atom mutations by simulating on a nanosecond time scale. This is achieved by using soft-core potentials to facilitate the creation and deletion of atoms and by a careful choice of mutation pathway. The results show that given modest computational resources, explicit free energy calculations can be successfully applied to realistic problems in drug design. 相似文献
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Y. Ronen 《Journal of Radioanalytical and Nuclear Chemistry》1994,182(2):267-279
The 2Z–N correlations are indications for the deuteron-triton (d-t) cluster structure of most of the nuclei. For N=Z nuclei this approach indicates deuteron (d) clusters only. The space-dependent Schrödinger equation for neutron and proton in the same shell for N=Z nuclei shows that part of the time these particles behave like single particles and part of the time as a deuteron clusters. The 2N–N correlations are used to predict some nuclear properties of many actinides. 相似文献
5.
David Ronen 《European Journal of Operational Research》1983,12(2):119-126
When a ship costs thousands of dollars per day, significant savings can be achieved by proper fleet routing and scheduling. In contrast to vehicle scheduling, relatively little work has been done in ship routing and scheduling. This paper discusses briefly the differences between vehicle and ship routing and scheduling and the reasons for the low attention to ship scheduling in the past. The various modes of operation of cargo ships are described and a classification scheme for ship routing and scheduling models and problems is proposed. A review of ship routing, scheduling and related models is provided. The review is broken down into the following categories: transportation system models, liner operations, tramp shipping, industrial operations and other models. Finally, recent trends in ship scheduling, shortcomings in existing models and requirements from realistic models are discussed. 相似文献
6.
We report results from molecular dynamics simulations of cooperative motion in a quasi-two-dimensional system of colloid particles. We find that the onset of the deviation of the single-particle displacement distribution from Gaussian form starts in the liquid phase and extends, with increasing magnitude, through the hexatic phase into the crystalline phase. The time for which the deviation is maximum increases exponentially with the density. As the density increases toward the hexatic phase a third dynamical relaxation mode emerges. We argue that the collective motion is generated by superpositions of instantaneous normal mode vibrations, with lifetimes that increase with the density, along paths with strong bond-orientation correlation. 相似文献
7.
In vivo mapping of functional domains and axonal connectivity in cat visual cortex using magnetic resonance imaging 总被引:5,自引:0,他引:5
Kim DS Kim M Ronen I Formisano E Kim KH Ugurbil K Mori S Goebel R 《Magnetic resonance imaging》2003,21(10):1131-1140
Noninvasive cognitive neuroimaging studies based on functional magnetic resonance imaging (fMRI) are of ever-increasing importance for basic and clinical neurosciences. The explanatory power of fMRI could be greatly expanded, however, if the pattern of the neuronal circuitry underlying functional activation could be made visible in an equally noninvasive manner. In this study, blood oxygenation level-dependent (BOLD)-based fMRI and diffusion tensor imaging (DTI) were performed in the same cat visual cortex, and the foci of fMRI activation utilized as seeding points for 3D DTI fiber reconstruction algorithms, thus providing the map of the axonal circuitry underlying visual information processing. The methods developed in this study will lay the foundation for in vivo neuroanatomy and the ability for noninvasive longitudinal studies of brain development. 相似文献
8.
Ronen S 《Physical review letters》2003,91(12):123002
It is proved that a recent conjecture that the exact ground-state wave function of an arbitrary many-fermion system with one- and two-body interactions may be represented by an exponential cluster expansion employing finite two-body operators, starting from any reference function sufficiently close to the exact eigenfunction, is not valid. We show that the space of initial reference functions which lead to the exact ground state is of dimension equal to the number of two-body operators. If the dimension of the multiparticle space is greater than the number of two-body operators, then the space of good reference functions is of measure zero in it. 相似文献
9.
Ordinarily, in vitro neurons self-organize into homogeneous networks of single neurons linked by dendrites and axons. We show that under special conditions they can also self-organize into neuronal clusters, which are linked by bundles of axons. Multielectrode array measurement reveals that the clusterized networks are also electrically active and exhibit synchronized bursting events similar to those observed in the homogeneous networks. From time-lapse recording, we deduced the features required for the neuronal clusterized versus homogeneous self-organization and developed a simple model for testing their validity. 相似文献
10.
D. Shaltiel H.-A. Krug von Nidda B.Ya. Shapiro B. Bogoslavsky B. Rosenstein I. Shapiro T. Tamegai 《Physica C: Superconductivity and its Applications》2010,470(21):1937-1942
Following the discovery of high Tc superconductors, many researchers have applied EPR spectrometers to investigate their properties using the regular instructions to operate the spectrometer. As no substantial information was obtained it was soon practically abandoned. Investigations performed recently with the EPR technique, using a different operating method than the conventional one and the introduction of a detailed theoretical study related to the interaction of the JV with the microwave magnetic field lead to new and important results related to properties of high anisotropy superconductors indicating that the EPR spectrometer can be used to investigate properties of high anisotropy superconductors. The failures when using conventional operating method to obtain meaningful results and the method used in the present work to carry out the measurements in a proper manner are presented. Some important results obtained in investigating high anisotropy superconductors by the EPR technique are presented. 相似文献