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1.
Dr. Liat Avram Dr. Václav Havel Ronit Shusterman-Krush Dr. Mark A. Iron Dr. Moritz Zaiss Prof. Vladimír Šindelář Dr. Amnon Bar-Shir 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(7):1687-1690
The accumulated knowledge regarding molecular architectures is based on established, reliable, and accessible analytical tools that provide robust structural and functional information on assemblies. However, both the dynamicity and low population of noncovalently interacting moieties within studied molecular systems limit the efficiency and accuracy of traditional methods. Herein, the use of a saturation transfer-based NMR approach to study the dynamic binding characteristics of an anion to a series of synthetic receptors derived from bambusuril macrocycles is demonstrated. The exchange rates of BF4− are mediated by the side chains on the receptor (100 s−1<kex<5000 s−1), which play a critical role in receptor-anion binding dynamics. The signal amplification obtained with this approach allows for the identification of different types of intermolecular interactions between the receptor and the anion, something that could not have been detected by techniques hitherto used to study molecular assemblies. These findings, which are supported by a computational molecular dynamic study, demonstrate the uniqueness and added value of this NMR method. 相似文献
2.
Summary In the analysis of discretization methods for stiff intial value problems, stability questions have received most part of the attention in the past.B-stability and the equivalent criterion algebraic stability are well known concepts for Runge-Kutta methods applied to dissipative problems. However, for the derivation ofB-convergence results — error bounds which are not affected by stiffness — it is not sufficient in many cases to requireB-stability alone. In this paper, necessary and sufficient conditions forB-convergence are determined.This paper was written while J. Schneid was visiting the Centre for Mathematics and Computer Science with an Erwin-Schrödinger stipend from the Fonds zur Förderung der wissenschaftlichen Forschung 相似文献
3.
4.
Impact of the internucleotide linkage modification by inserting a methylene group to the P-O bond (—O—PO
2
—
—O— chain changed for —O—PO
2
—
—CH2—O—), on the modified oligonucleotide binding ability to the natural DNA strand was studied by molecular dynamics simulation. Complex of (dT)11 with a deoxyadenosine undecamer containing alternating modified and natural internucleotide linkage was studied as a model system. The Amber force field was completed by a set of new parameters needed to model the modified part of the nucleotide. The simulations confirmed existence of a double-helical complex the melting point of which is considerably higher than 300 K. While the thymidine (unmodified) strand possesses a B-type secondary structure, the conformation of the adenosine (modified) strand is not stable at 300 K. The -ggt conformation of the modified linkages is highly preferred, temporary jumps to the -g-gt and ggt conformations were, however, observed. 相似文献
5.
Multi-objective optimization using evolutionary algorithms identifies Pareto-optimal alternatives or their close approximation by means of a sequence of successive local improvement moves. While several successful applications to combinatorial optimization problems are known, studies of underlying problem structures are still scarce. 相似文献
6.
7.
A bisstyrenebenzene with improved solubility can be obtained by a lateral phenyl substituent on the phenylene ring. The phenyl substituted bisstyrenebenzene (PBSB) was synthesized by Pd-catalyzed coupling of 2,5-dibromobiphenyl and styrene. PBSB exhibits blue fluorescence in solution. Blends of PBSB and polystyrene or polycarbonate are homogeneous over a wide concentration range of PBSB, based on differential scanning calorimetry (DSC) and scanning electron microscopy (SEM). The results were compared with the blending behavior of unsubstituted bisstyrenebenzene. 相似文献
8.
Josef Obermaier 《Journal of Approximation Theory》2003,125(2):303-312
Let
be compact with #S=∞ and let C(S) be the set of all real continuous functions on S. We ask for an algebraic polynomial sequence (Pn)n=0∞ with deg Pn=n such that every fC(S) has a unique representation f=∑i=0∞ αiPi and call such a basis Faber basis. In the special case of
, 0<q<1, we prove the existence of such a basis. A special orthonormal Faber basis is given by the so-called little q-Legendre polynomials. Moreover, these polynomials state an example with A(Sq)≠U(Sq)=C(Sq), where A(Sq) is the so-called Wiener algebra and U(Sq) is the set of all fC(Sq) which are uniquely represented by its Fourier series. 相似文献
9.
10.
Kateina Syslová Pavel imanec Josef Tichy 《Reaction Kinetics and Catalysis Letters》2005,87(1):165-169
Summary The oxidative dehydrogenation of crotonaldehyde to furan and maleic anhydride was carried out over K2HPMo12O40catalyst. A positive effect of water vapor on furan formation is explained by ability of the catalyst to isomerize 2E- to
2Z-crotonaldehyde.</o:p> 相似文献