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31.
Sebastian Spicher Prof. Stefan Grimme 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(36):15795-15803
Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal-organic frameworks or biological macromolecules involve complex architectures and a large variety of elements. Yet, a general and broadly applicable theoretical method to describe the structures and interactions of molecules beyond the 1000-atom size regime semi-quantitatively is not self-evident. For this purpose, a generic force field named GFN-FF is presented, which is completely newly developed to enable fast structure optimizations and molecular-dynamics simulations for basically any chemical structure consisting of elements up to radon. The freely available computer program requires only starting coordinates and elemental composition as input from which, fully automatically, all potential-energy terms are constructed. GFN-FF outperforms other force fields in terms of generality and accuracy, approaching the performance of much more elaborate quantum-mechanical methods in many cases. 相似文献
32.
Dr. Sebastian C. Cosgrove Dr. Matthew P. Thompson Dr. Syed T. Ahmed Dr. Fabio Parmeggiani Prof. Nicholas J. Turner 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(41):18313-18317
The combination of biocatalysis and chemo-catalysis increasingly offers chemists access to more diverse chemical architectures. Here, we describe the combination of a toolbox of chiral-amine-producing biocatalysts with a Buchwald–Hartwig cross-coupling reaction, affording a variety of α-chiral aniline derivatives. The use of a surfactant allowed reactions to be performed sequentially in the same flask, preventing the palladium catalyst from being inhibited by the high concentrations of ammonia, salts, or buffers present in the aqueous media in most cases. The methodology was further extended by combining with a dual-enzyme biocatalytic hydrogen-borrowing cascade in one pot to allow for the conversion of a racemic alcohol to a chiral aniline. 相似文献
33.
Dr. Rainer Müller Dr. Mevlut Citir Dr. Sebastian Hauke Prof. Dr. Carsten Schultz 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(2):384-389
Phosphatidylinositol (PI) is the biosynthetic precursor for seven phosphoinositides, important signaling lipids in cells. A membrane-permeant caged PI derivative featuring a photo-removable coumarinyl group masking the negative charge of the phosphate, as well as two enzymatically removable butyrate esters for increased lipophilicity and for preventing phosphate migration, were synthesized. Rapid cell entry and cellular labeling in fixed cells was demonstrated by a photo-cross-linkable diazirine followed by attachment of a fluorophore through click chemistry. Using this technique, we found that the multifunctional caged PI derivative resided predominantly at internal membranes but rapidly changed to the plasma membrane after uncaging. Accordingly, a preliminary proteomic analysis of the lipid–protein conjugates revealed that the two major PI transport proteins PITPα and β were prime targets of the photo-cross-linked PI derivative. 相似文献
34.
Positivity - We study the relationship between exact interpolation spaces for positive, linear operators, for order preserving, Lipschitz continuous operators, and for positive... 相似文献
35.
Mathias Mallmann Sebastian Wendl Prof. Dr. Wolfgang Schnick 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(9):2067-2072
Nitridophosphates are a well-studied class of compounds with high structural diversity. However, their synthesis is quite challenging, particularly due to the limited thermal stability of starting materials like P3N5. Typically, it requires even high-pressure techniques (e.g. multianvil) in most cases. Herein, we establish the ammonothermal method as a versatile synthetic tool to access nitridophosphates with different degrees of condensation. α-Li10P4N10, β-Li10P4N10, Li18P6N16, Ca2PN3, SrP8N14, and LiPN2 were synthesized in supercritical NH3 at temperatures and pressures up to 1070 K and 200 MPa employing ammonobasic conditions. The products were analyzed by powder X-ray diffraction, energy dispersive X-ray spectroscopy, and FTIR spectroscopy. Moreover, we established red phosphorus as a starting material for nitridophosphate synthesis instead of commonly used and not readily available precursors, such as P3N5. This opens a promising preparative access to the emerging compound class of nitridophosphates. 相似文献
36.
A method for the calculation of the probability of neutralisation of an ion, which is scattered from the surface of a solid is presented. It assumes the ion to move along a classical trajectory and solves for the time evolution operator for the electronic system. For one electron Hamiltonians the solution can be carried out exactly. Results are presented for scattering from a semi-infinite linear chain. 相似文献
37.
38.
In this paper we outline a new particle-mesh method for rapidly rotating shallow water flows based on a set of regularized equations of motion. The time-stepping method uses an operator splitting of the equations into an Eulerian gravity wave part and a Lagrangian advection part. An essential ingredient is the advection of absolute vorticity by means of translated radial basis functions. We show that this implies exact conservation of enstrophy. The method is tested on two model problems based on the qualitative features of the solutions obtained (i.e., dispersion or smoothness of potential vorticity contours) as well as on the increase in mean divergence level. 相似文献
39.
Let \((\mathbf {T}_1, \mathbf {T}_2, \ldots )\) be a sequence of random \(d\times d\) matrices with nonnegative entries, and let Q be a random vector with nonnegative entries. Consider random vectors \(X\) with nonnegative entries, satisfying where \(\mathop {=}\limits ^{{\mathcal {L}}}\) denotes equality of the corresponding laws, \((X_i)_{i \ge 1}\) are i.i.d. copies of \(X\) and independent of \((Q, \mathbf {T}_1, \mathbf {T}_2, \ldots )\). For \(d=1\), this equation, known as fixed point equation of the smoothing transform, has been intensively studied. Under assumptions similar to the one-dimensional case, we obtain a complete characterization of all solutions \(X\) to (*) in the non-critical case, and existence results in the critical case.
相似文献
$$\begin{aligned} X\mathop {=}\limits ^{{\mathcal {L}}}\sum _{i \ge 1} \mathbf {T}_i X_i + Q, \end{aligned}$$
(*)
40.
Xinxin Hu James D Blocher Hans Sebastian Heese Feng Zhou 《The Journal of the Operational Research Society》2016,67(8):1025-1033
We revisit the problem, previously studied by Coffman et al, of scheduling products with two subassemblies on a common resource, where changeovers consume time, under the objective of flow-time minimization. We derive some previously unidentified structural properties that could be important to researchers working on similar batch scheduling problems. We show that there exists a series of base schedules from which optimal schedules can be easily derived. As these base schedules build on each other, they are easy to construct as well. We also show that the structure of these base schedules is such that batch sizes decrease over time in a well-defined manner. These insights about the general form of the schedules might also be important to practitioners wanting some intuition about the schedule structure that they are implementing. 相似文献