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91.
Anna Tashchilova Nadezhda Podoplelova Alexey Sulimov Danil Kutov Ivan Ilin Mikhail Panteleev Khidmet Shikhaliev Svetlana Medvedeva Nadezhda Novichikhina Andrey Potapov Vladimir Sulimov 《Molecules (Basel, Switzerland)》2022,27(4)
In the modern world, complications caused by disorders in the blood coagulation system are found in almost all areas of medicine. Thus, the development of new, more advanced drugs that can prevent pathological conditions without disrupting normal hemostasis is an urgent task. The blood coagulation factor XIIa is one of the most promising therapeutic targets for the development of anticoagulants based on its inhibitors. The initial stage of drug development is directly related to computational methods of searching for a lead compound. In this study, docking followed by quantum chemical calculations was used to search for noncovalent low-molecular-weight factor XIIa inhibitors in a focused library of druglike compounds. As a result of the study, four low-molecular-weight compounds were experimentally confirmed as factor XIIa inhibitors. Selectivity testing revealed that two of the identified factor XIIa inhibitors were selective over the coagulation factors Xa and XIa. 相似文献
92.
Maxim V. Musalov Vladimir A. Potapov Arkady A. Maylyan Alfiya G. Khabibulina Sergey V. Zinchenko Svetlana V. Amosova 《Molecules (Basel, Switzerland)》2022,27(3)
Highly efficient stereoselective syntheses of novel bis(E-2-chlorovinyl) selenides and bis(E-2-bromovinyl) selenides in quantitative yields by reactions of selenium dichloride and dibromide with alkynes were developed. The reactions proceeded at room temperature as anti-addition giving products exclusively with (E)-stereochemistry. The glutathione peroxidase-like activity of the obtained products was estimated and compounds with high activity were found. The influence of substituents in the products on their glutathione peroxidase-like activity was discussed. 相似文献
93.
Leal Allan M. M. Kyas Svetlana Kulik Dmitrii A. Saar Martin O. 《Transport in Porous Media》2020,133(2):205-206
Transport in Porous Media - In the original publication of the article, Table 2 was published incorrectly. 相似文献
94.
Andrei Gaidash Anton Kozubov Svetlana Medvedeva George Miroshnichenko 《Entropy (Basel, Switzerland)》2020,22(12)
In this paper, we consider the influence of a divergence of polarization of a quantum signal transmitted through an optical fiber channel on the quantum bit error rate of the subcarrier wave quantum key distribution protocol. Firstly, we investigate the dependence of the optical power of the signal on the modulation indices’ difference after the second phase modulation of the signal. Then we consider the Liouville equation with regard to relaxation in order to develop expressions of the dynamics of the Stokes parameters. As a result, we propose a model that describes quantum bit error rate for the subcarrier wave quantum key distribution depending on the characteristics of the optical fiber. Finally, we propose several methods for minimizing quantum bit error rate. 相似文献
95.
Dr. Zhengxing Qin Dr. Georgian Melinte Prof. Jean‐Pierre Gilson Prof. Maguy Jaber Prof. Krassimir Bozhilov Dr. Philippe Boullay Dr. Svetlana Mintova Prof. Ovidiu Ersen Dr. Valentin Valtchev 《Angewandte Chemie (International ed. in English)》2016,55(48):15049-15052
Zeolites are widely used in many commercial processes, mostly as catalysts or adsorbents. Understanding their intimate structure at the nanoscale is the key to control their properties and design the best materials for their ever increasing uses. Herein, we report a new and controllable fluoride treatment for the non‐discriminate extraction of zeolite framework cations. This sheds new light on the sub‐structure of commercially relevant zeolite crystals: they are segmented along defect zones exposing numerous nanometer‐sized crystalline domains, separated by low‐angle boundaries, in what were apparent single‐crystals. The concentration, morphology, and distribution of such domains analyzed by electron tomography indicate that this is a common phenomenon in zeolites, independent of their structure and chemical composition. This is a milestone to better understand their growth mechanism and rationally design superior catalysts and adsorbents. 相似文献
96.
Svetlana Ignatova David HawesRemco van den Heuvel Peter HewitsonIan A. Sutherland 《Journal of chromatography. A》2010,1217(1):34-39
A new and significantly more robust design of non-synchronous coil planet centrifuge is introduced where the degree of mixing between two immiscible phases can be changed independently from the “g” field required to separate out the phases. A hypothesis that an optimum ratio between the speed of the bobbin and the speed of the rotor can be found to optimise the efficiency of the separation for a given force field is upheld for an intermediate polarity phase system. This paves the way for extensive further research to find the optimum non-synchronous conditions for a range of different phase systems that are desirable for the separation of large molecules, proteins and biologics but can tend to emulsify in the standard “J” type centrifuge systems currently available and routinely in use for aqueous organic phase systems. A step change of up to 30% in resolution and 90% in plate efficiency is demonstrated. 相似文献
97.
Svetlana V. Kirpichenko Bagrat A. Shainyan Erich Kleinpeter 《Journal of Physical Organic Chemistry》2012,25(12):1321-1327
The conformational analysis of the first representative of the Si‐alkoxy substituted six‐membered Si,N‐heterocycles, 1,3‐dimethyl‐3‐isopropoxy‐3‐silapiperidine, was performed by low‐temperature 1H and 13C NMR spectroscopy and DFT theoretical calculations. In contrast to the expectations from the conformational energies of methyl and alkoxy substituents, the Meaxi‐PrOeq conformer was found to predominate in the conformational equilibrium in the ratio Meaxi‐PrOeq : Meeqi‐PrOax of ca. 2 : 1 as from the 1H and 13C NMR study. The thermodynamic parameters obtained by the complete line shape analysis showed that the main contribution to the barrier to ring inversion originates from the entropy term of the free energy of activation. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
98.
Alexei S. Komolov Eleonora F. Lazneva Svetlana N. Akhremtchik 《Applied Surface Science》2010,256(8):2419-2422
Ultrathin conjugated layers of Pyronine B were thermally deposited in UHV on the surface of perylene tetracarboxylic acid dianhydride (PTCDA) film. The structure of unoccupied electron states located 5-20 eV above the Fermi level (EF) and the surface potential were monitored during the Pyronine B overlayer deposition, using an incident beam of low-energy electrons according to the total current electron spectroscopy (TCS) method. Electronic work function of the PTCDA surface changed from 4.9 ± 0.1 eV, during the Pyronine B deposition due to the change of the contents of the surface layer, until it reached a stable value 4.6 ± 0.1 eV at the Pyronine B film thickness 8-10 nm. The interface dipole corresponds to electron transfer from the Pyronine B overlayer to the PTCDA surface and the polarization in the Pyronine B overlayer was found confined within approximately 1 nm near the interfaces. The edges of major bands of density of unoccupied electronic states (DOUS) of PTCDA substrate and of the Pyronine B overlayer were unaffected by the process of the interface formation. The major TCS spectral features of the Pyronine B film corresponding to the DOUS band edges were identified and the assignment of the π*, σ*(C-C) and σ*(CC) character was suggested. 相似文献
99.
Svetlana Boyarchenko 《Applied Mathematical Finance》2013,20(1):26-49
Abstract We consider the Heston model with the stochastic interest rate of Cox–Ingersoll–Ross (CIR) type and more general models with stochastic volatility and interest rates depending on two CIR-factors; the price, volatility and interest rate may correlate. Time-derivative and infinitesimal generator of the process for factors that determine the dynamics of the interest rate and/or volatility are discretized. The result is a sequence of embedded perpetual options arising in the time discretization of a Markov-modulated Lévy model. Options in this sequence are solved using an iteration method based on the Wiener–Hopf factorization. Typical shapes of the early exercise boundary are shown, and good agreement of option prices with prices calculated with the Longstaff–Schwartz method and Medvedev–Scaillet asymptotic method is demonstrated. 相似文献
100.
Vijay Singh R.P.S. Chakradhar Isabelle Ledoux-Rak Laurent Badie Fabienne Pelle Svetlana Ivanova 《Journal of luminescence》2009,129(11):1375-1380
New near-infrared luminescent, monoclinic CaAl2O4:Er3+ phosphor was prepared by using the combustion route at furnace temperatures as low as 500 °C in a few minutes. Combustion synthesized phosphor has been well characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy-dispersive analysis of X-ray (EDAX) mapping studies. The luminescence spectra of Er3+-doped calcium aluminate were studied at UV (380 nm), vis (488 nm) and IR (980 nm) excitation. Upon UV and vis excitation, the CaAl2O4:Er3+ phosphor exhibits emission bands at ~523 nm and at ~547 nm, corresponding to transitions from the 2H11/2 and 4S3/2 erbium levels to the 4I15/2 ground state. A strong luminescence at 1.55 μm in the infrared (IR) region due to 4I13/2→4I15/2 transition has been observed in CaAl2O4:Er3+ phosphor upon 980 nm CW pumping. In the spectrum of IR-excited up-conversion luminescence, green (~523 and ~547 nm) and red (662 nm) luminescence bands were present, the latter associated with the 4F9/2→4I15/2 transitions of Er3+ ions. Both excited state absorption and energy transfer may be proposed as processes responsible for the population of the 4S3/2 and 4F9/2 erbium levels upon IR excitation. The mechanisms responsible for the up-conversion luminescence are discussed. 相似文献