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51.
Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding 下载免费PDF全文
Natalia I. Borzdun Sergey V. Larin Stanislav G. Falkovich Victor M. Nazarychev Igor V. Volgin Alexander V. Yakimansky Alexey V. Lyulin Vikas Negi Peter A. Bobbert Sergey V. Lyulin 《Journal of Polymer Science.Polymer Physics》2016,54(23):2448-2456
The stability of poly(3‐hexylthiophene) (P3HT) helical structure has been investigated in vacuo and in amorphous polymer surrounding via molecular dynamics‐based simulations at temperatures below and above the P3HT melting point. The results show that the helical chain remains stable at room temperature both in vacuo and in amorphous surrounding, and promptly loses its structure at elevated temperatures. However, the amorphous surrounding inhibits the destruction of the helix at higher temperatures. In addition, it is shown that the electrostatic interactions do not significantly affect the stability of the helical structure. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 2448–2456 相似文献
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Dr. Vadim B. Krylov Dr. Alexey G. Gerbst Dmitry A. Argunov Dr. Andrey S. Dmitrenok Prof. Dr. Alexander S. Shashkov Prof. Dr. Zbigniew Kaczynski Prof. Dr. Johannes Huebner Prof. Dr. Otto Holst Prof. Dr. Nikolay E. Nifantiev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(4):1749-1754
Enterococcus faecalis is one of most important nosocomial and often multi‐antibiotic resistant pathogens responsible for infections that are difficult to treat. Previously, a cell‐wall polysaccharide termed diheteroglycan (DHG) was isolated and characterized as a promising vaccine candidate. However, the configuration of its lactic acid (LA) residue attached to the galactofuranoside unit was not assessed, although it influences conformation of DHG chain in terms of biological recognition and immune evasion. This study proves the R configuration of the LA residue by means of chemical analysis, investigation of intramolecular NMR nuclear Overhauser effects and molecular dynamics simulations of native DHG and corresponding R and S models, which were obtained by using pyranoside‐into‐furanoside rearrangement. As alternative treatment and prevention strategies for E. faecalis are desperately needed, this discovery may offer the prospect of a synthetic vaccine to actively immunize patients at risk. 相似文献
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Alexey Bobrovsky Valery Shibaev Martin Cigl Vra Hamplov Vladimíra Novotn 《Journal of Polymer Science.Polymer Physics》2019,57(19):1337-1342
New photochromic polymethacrylates with different spacer length having azobenzene side groups and lateral methyl substituents were synthesized. The phase behavior of polymethacrylates and their photooptical properties were studied and compared with unsubstituted analogues. It is shown that an introduction of lateral methyl substituents results in almost complete suppression of liquid crystalline (LC) phase formation and strong decrease of photoinduced dichroism values. It is found that rates of the photoinduced E‐Z isomerization and back thermal Z‐E isomerization are almost independent on spacer lengths. Due to the presence of lateral substituents, the photoinduced azobenzene Z‐form shows remarkable long lifetime, and back thermal conversion at room temperature takes more than 10 days. Specific peculiarities of the photoorientation process in polymer films under the polarized UV and visible light action were studied and their mechanism is suggested. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 1337–1342 相似文献
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Michael A. Pudovik Lyudmila Kibardina Alexey Trifonov Alexey Dobrynin Sergei Katsyuba Alexander Burilov 《Phosphorus, sulfur, and silicon and the related elements》2019,194(1-2):120-126
New O-phosphorylated pyridoxal derivatives have been synthesized through the reaction of azomethines with РV acid chlorides. 2-Chloro-2-thioxo-5,5-dimethyl-1,3,2-dioxaphosphinanes and diethylchlorothiophosphate have been employed as phosphorylating agents. Regardless of the nature of the phosphorylating agent, the reaction is regioselective at phenolic hydroxyl group. The structure of final products is determined by the nature of the substituent at the nitrogen atom. If R is alkyl or cycloalkyl group, the products of the reaction represent phosphorylated pyridoxal imines, whereas phosphorylated furopyridines are formed in the case R is aryl substituent. 相似文献
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Dr. Alexey A. Mikhaylov Dr. Alexander G. Medvedev Dr. Andrei V. Churakov Dmitry A. Grishanov Dr. Petr V. Prikhodchenko Prof. Dr. Ovadia Lev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(9):2980-2986
Tellurium–peroxo complexes in aqueous solutions have never been reported. In this work, ammonium peroxotellurates (NH4)4Te2(μ‐OO)2(μ‐O)O4(OH)2 ( 1 ) and (NH4)5Te2(μ‐OO)2(μ‐O)O5(OH)?1.28 H2O?0.72 H2O2 ( 2 ) were isolated from 5 % hydrogen peroxide aqueous solutions of ammonium tellurate and characterized by single‐crystal and powder X‐ray diffraction analysis, by Raman spectroscopy and thermal analysis. The crystal structure of 1 comprises ammonium cations and a symmetric binuclear peroxotellurate anion [Te2(μ‐OO)2(μ‐O)O4(OH)2]4?. The structure of 2 consists of an unsymmetrical [Te2(μ‐OO)2(μ‐O)O5(OH)]5? anion, ammonium cations, hydrogen peroxide, and water. Peroxotellurate anions in both 1 and 2 contain a binuclear Te2(μ‐OO)2(μ‐O) fragment with one μ‐oxo‐ and two μ‐peroxo bridging groups. 125Te NMR spectroscopic analysis shows that the peroxo bridged bitellurate anions are the dominant species in solution, with 3–40 %wt H2O2 and for pH values above 9. DFT calculations of the peroxotellurate anion confirm its higher thermodynamic stability compared with those of the oxotellurate analogues. This is the first direct evidence for tellurium–peroxide coordination in any aqueous system and the first report of inorganic tellurium–peroxo complexes. General features common to all reported p‐block element peroxides could be discerned by the characterization of aqueous and crystalline peroxotellurates. 相似文献
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Alexander A. Bredikhin Zemfira A. Bredikhina Alexey V. Kurenkov Dmitry B. Krivolapov 《Tetrahedron: Asymmetry》2017,28(3):442-446
Racemic 3-(4-indolyloxy)-1,2-propanediol 2 has been effectively resolved into (S)- and (R)-enantiomers by a preferential crystallization procedure. Non-racemic (S)-2 was converted into (S)-4-(2,3-epoxypropoxy)-1H-indole (S)-4 via a Mitsunobu reaction and then into (S)-pindolol (S)-1. The crystalline (S)-1 was studied by single crystal X-ray diffraction. A large number of symmetry independent molecules (Z′ = 6) led to a weakening of the system of strong intermolecular hydrogen bonds, which combined with a loose packing (PI = 64.6%), may be the cause of the abnormally low melting point of (S)-1 as compared with rac-1. 相似文献