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A theory for the reliable prediction of the EPR g tensor for paramagnetic defects in solids is presented. It is based on density functional theory and on the gauge including projector augmented wave approach to the calculation of all-electron magnetic response. The method is validated by comparison with existing quantum chemical and experimental data for a selection of diatomic radicals. We then perform the first prediction of EPR g tensors in the solid state and find the results to be in excellent agreement with experiment for the E(1)(prime) and substitutional phosphorus defect centers in quartz. 相似文献
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We show how to describe the coupling of electrons to nonuniform magnetic fields in the framework of the widely used norm-conserving pseudopotential approximation for electronic structure calculations. Our derivation applies to magnetic fields that are smooth on the scale of the core region. The method is validated by application to the calculation of the magnetic susceptibility of molecules within density functional theory (DFT) in the local density approximation. Our results are compared with high-quality all-electron DFT results obtained using Gaussian basis sets and another recently proposed pseudopotential formalism. 相似文献
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R.?BenocciEmail author A.?Galassi L.?Mauri M.?Piselli M.?Sciascia 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,25(2):157-160
This paper presents the experimental pressure dependence, in the range 1.01 x 105-1.6 x 105 Pa, of the I-V characteristic of a N2 positive corona discharge. The pressure raise is related to the gas flow increase into the chamber where the corona is ignited. Experimental measurements confirm Townsends I-V characteristic. For a fixed potential difference between the electrodes, corona currents decrease as the gas flow increases (pressure increase): this has been ascribed to a lower ionization rate close to the stressed electrode and a lower charge mobility in the drift region. Both these processes result in a lower current generated by the discharge.Received: 5 February 2003, Published online: 30 July 2003PACS:
52.80.Hc Glow; corona 相似文献
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Folliet N Roiland C Bégu S Aubert A Mineva T Goursot A Selvaraj K Duma L Tielens F Mauri F Laurent G Bonhomme C Gervais C Babonneau F Azaïs T 《Journal of the American Chemical Society》2011,133(42):16815-16827
In the context of nanomedicine, liposils (liposomes and silica) have a strong potential for drug storage and release schemes: such materials combine the intrinsic properties of liposome (encapsulation) and silica (increased rigidity, protective coating, pH degradability). In this work, an original approach combining solid state NMR, molecular dynamics, first principles geometry optimization, and NMR parameters calculation allows the building of a precise representation of the organic/inorganic interface in liposils. {(1)H-(29)Si}(1)H and {(1)H-(31)P}(1)H Double Cross-Polarization (CP) MAS NMR experiments were implemented in order to explore the proton chemical environments around the silica and the phospholipids, respectively. Using VASP (Vienna Ab Initio Simulation Package), DFT calculations including molecular dynamics, and geometry optimization lead to the determination of energetically favorable configurations of a DPPC (dipalmitoylphosphatidylcholine) headgroup adsorbed onto a hydroxylated silica surface that corresponds to a realistic model of an amorphous silica slab. These data combined with first principles NMR parameters calculations by GIPAW (Gauge Included Projected Augmented Wave) show that the phosphate moieties are not directly interacting with silanols. The stabilization of the interface is achieved through the presence of water molecules located in-between the head groups of the phospholipids and the silica surface forming an interfacial H-bonded water layer. A detailed study of the (31)P chemical shift anisotropy (CSA) parameters allows us to interpret the local dynamics of DPPC in liposils. Finally, the VASP/solid state NMR/GIPAW combined approach can be extended to a large variety of organic-inorganic hybrid interfaces. 相似文献
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Antonella De Palma Antonella Roveri Mattia Zaccarin Louise Benazzi Simone Daminelli Giorgia Pantano Mauro Buttarello Fulvio Ursini Massimo Gion Pier Luigi Mauri 《Journal of chromatography. A》2010,1217(33):5328-5336
Since red blood cells (RBCs) lack nuclei and organelles, cell membrane is their main load-bearing component and, according to a dynamic interaction with the cytoskeleton compartment, plays a pivotal role in their functioning. Even if erythrocyte membranes are available in large quantities, the low abundance and the hydrophobic nature of cell membrane proteins complicate their purification and detection by conventional 2D gel-based proteomic approaches. So, in order to increase the efficiency of RBC membrane proteome identification, here we took advantage of a simple and reproducible membrane sub-fractionation method coupled to Multidimensional Protein Identification Technology (MudPIT). In addition, the adoption of a stringent RBC filtration strategy from the whole blood, permitted to remove exhaustively contaminants, such as platelets and white blood cells, and to identify a total of 275 proteins in the three RBC membrane fractions collected and analysed. Finally, by means of software for the elaboration of the great quantity of data obtained and programs for statistical analysis and protein classification, it was possible to determine the validity of the entire system workflow and to assign the proper sub-cellular localization and function for the greatest number of the identified proteins. 相似文献
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Alberto Bianchi Michele Mauri Simone Bonetti Kaloian Koynov Michael Kappl Ingo Lieberwirth Hans‐Jürgen Butt Roberto Simonutti 《Macromolecular rapid communications》2014,35(23):1994-1999
The hierarchical self‐assembly of an amphiphilic block copolymer, poly(N,N‐dimethylacrylamide)‐block‐polystyrene with a very short hydrophilic block (PDMA10‐b‐PS62), in large granular nanoparticles is reported. While these nanoparticles are stable in water, their disaggregation can be induced either mechanically (i.e., by applying a force via the tip of the cantilever of an atomic force microscope (AFM)) or by partial hydrolysis of the acrylamide groups. AFM force spectroscopy images show the rupture of the particle as a combination of collapse and flow, while scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images of partly hydrolyzed nanoparticles provide a clear picture of the granular structure.