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91.
Marcus V. P. dos Santos Eduardo C. Aguiar João Bosco P. da Silva Ricardo L. Longo 《Journal of computational chemistry》2013,34(8):611-621
A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating vibrational frequencies of selected modes using only the structure and energy calculations at a more demanding computational level is presented and explored. The PICVib has an excellent performance at only a small fraction of the computational demand required for a complete analytical calculation. The errors are smaller than ca. 0.5% when DFT functionals are combined with high level ab initio methods. The approach is general because it can use any quantum chemical program and electronic structure method. It is very robust because it was validated for a wide range of frequency values (ca. 20–4800 cm–1) and systems: XH3 (D3h) with X = B, Al, Ga, N, P, As, O, S, and Se, YH4 (D4h) with Y = C, Si, and Ge, conformers of RDX, SN2 and E2 reactions, [W(dppe)2(NNC5H10)] complex, carbon nanotubes, and hydrogen‐bonded complexes including guanine‐cytosine pair. © 2012 Wiley Periodicals, Inc. 相似文献
92.
Beatriz Werneck Lopes Santos Daniel Carneiro Moreira Tatiana Karla dos Santos Borges Eloisa Dutra Caldas 《Molecules (Basel, Switzerland)》2022,27(8)
Banisteriopsis caapi is used to prepare the psychoactive beverage ayahuasca, and both have therapeutic potential for the treatment of many central nervous system (CNS) conditions. This study aimed to isolate new bioactive compounds from B. caapi extract and evaluate their biological activity, and that of the known β-carboline components of the plant (harmine, harmaline, and tetrahydroharmine), in BV-2 microglial cells, the in vivo activation of which is implicated in the physiopathology of CNS disorders. B. caapi extract was fractionated using semipreparative liquid chromatography (HPLC-DAD) and the exact masses ([M + H]+ m/z) of the compounds in the 5 isolated fractions were determined by high-resolution LC-MS/MS: F1 (174.0918 and 233.1289), F2 (353.1722), F3 (304.3001), F4 (188.1081), and F5 (205.0785). Harmine (75.5–302 µM) significantly decreased cell viability after 2 h of treatment and increased the number of necrotic cells and production of reactive oxygen species at equal or lower concentrations after 24 h. F4 did not impact viability but was also cytotoxic after 24 h. Most treatments reduced proinflammatory cytokine production (IL-2, IL-6, IL-17, and/or TNF), especially harmaline and F5 at 2.5 µM and higher concentrations, tetrahydroharmine (9.3 µM and higher), and F5 (10.7 µM and higher). The results suggest that the compounds found in B. caapi extract have anti-inflammatory potential that could be explored for the development of treatments for neurodegenerative diseases. 相似文献
93.
C. dos Santos E. da Hora 《The European Physical Journal C - Particles and Fields》2010,70(4):1145-1151
In this paper we study the structure of one dimensional topological solitons in a generalized Abelian-Higgs Chern–Simons model
where the kinetic term is non-canonical. We present an example of an analytical self-dual electrically charged soliton solution
which has a finite momentum per unit length along its direction. We compared the physical properties of our soliton with those
for wall of Jackiw–Lee–Weinberg wall presented in Jackiw et al. (Phys. Rev. D 42:3488, 1990) to conclude that the non-canonical kinetic term can make the wall “thicker” redistributing uniformly the momentum flow along
it. 相似文献
94.
Lana Mara Rodrigues dos Santos Philippe Michelon Marcos Nereu Arenales Ricardo Henrique Silva Santos 《Annals of Operations Research》2011,190(1):165-180
In this article we propose a 0-1 optimization model to determine a crop rotation schedule for each plot in a cropping area.
The rotations have the same duration in all the plots and the crops are selected to maximize plot occupation. The crops may
have different production times and planting dates. The problem includes planting constraints for adjacent plots and also
for sequences of crops in the rotations. Moreover, cultivating crops for green manuring and fallow periods are scheduled into
each plot. As the model has, in general, a great number of constraints and variables, we propose a heuristics based on column
generation. To evaluate the performance of the model and the method, computational experiments using real-world data were
performed. The solutions obtained indicate that the method generates good results. 相似文献
95.
96.
Corrigendum: Effect of hexyl substituent groups on photophysical and electrochemical properties of the poly[(9,9‐dioctyfluorene)‐2,7‐Diyl‐alt‐(4,7‐bis (3‐hexylthien‐5‐Yl)‐2,1,3‐benzothiadiazole)‐2′,2″‐diyl] 下载免费PDF全文
97.
98.
Link JM Reyes M Yager PM Anjos JC Bediaga I Göbel C Magnin J Massafferi A de Miranda JM Pepe IM dos Reis AC Carrillo S Casimiro E Cuautle E Sánchez-Hernández A Uribe C Vazquez F Agostino L Cinquini L Cumalat JP O'Reilly B Ramirez JE Segoni I Butler JN Cheung HW Gaines I Garbincius PH Garren LA Gottschalk E Kasper PH Kreymer AE Kutschke R Bianco S Fabbri FL Zallo A Cawlfield C Kim DY Rahimi A Wiss J Gardner R Kryemadhi A Chung YS Kang JS Ko BR Kwak JW Lee KB Park H Alimonti G Boschini M 《Physical review letters》2002,88(16):161801
A high statistics measurement of the Lambda(+)(c) lifetime from the Fermilab fixed-target FOCUS photoproduction experiment is presented. We describe the analysis technique with particular attention to the determination of the systematic uncertainty. The measured value of 204.6 +/- 3.4 (stat) +/- 2.5 (syst) fs from 8034 +/- 122 Lambda(+)(c)-->pK(-)pi(+) decays represents a significant improvement over the present world average. 相似文献
99.
Tüdos E Fiser A Simon A Dosztányi Z Fuxreiter M Magyar C Simon I 《Journal of chemical information and computer sciences》2004,44(2):347-351
Proteins are heteropolymers with evolutionary selected native sequences of residues. These native sequences code for unique and stable 3D structures indispensable for biochemical activity and for proteolysis resistance, the latter which guarantees an appropriate lifetime for the protein in the protease rich cellular environment. Cross-links between residues close in space but far in the primary structure are required to maintain the folded structure of proteins. Some of these cross-links are covalent, most frequently disulfide bonds, but the majority of the cross-links are sets of cooperative noncovalent long-range interactions. In this paper we focus on special clusters of noncovalent long-range interactions: the Stabilization Centers (SCs). The relation between the SCs and secondary structural elements as well as the relation between SCs and functionally important regions of proteins are presented to show a detailed picture of these clusters, which are believed to be primarily responsible for major aspects of protein stability. 相似文献
100.
A microscopic theory for rare-earth ferromagnetic hexaborides, such as Eu1-xCaxB6, is proposed on the basis of the double-exchange Hamiltonian. In these systems, the reduced carrier concentrations place the Fermi level near the mobility edge, introduced in the spectral density by the disordered spin background. We show that the transport properties such as the Hall effect, magnetoresistance, frequency dependent conductivity, and dc resistivity can be quantitatively described within the model. We also make specific predictions for the behavior of the Curie temperature T(C) as a function of the plasma frequency omega(p). 相似文献