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Prof. Dr. Jörg Grunenberg 《Angewandte Chemie (International ed. in English)》2017,56(25):7288-7291
The first quantum-mechanical calculations of all relevant potential constants in both the iron-molybdenum cofactor and the iron-vanadium cofactor of nitrogenase suggest that the carbide is bound to the center of the enzyme much more strongly than hitherto assumed. Previous studies seemed to indicate a dummy function of the interstitial carbon, with a weak force constant (ca. 0.32 N cm−1). Our new investigations confirm a different picture: the central carbon atom binds the iron-sulfur cluster through six covalent C−Fe bonds. With a potential constant of more than 1.3 N cm−1, the interstitial carbon also appears to be dynamically persistent. According to our investigations, the values for the elasticity within the iron-sulfur cluster have to be corrected too. These new details on the mechano-chemical properties of the FeMo cofactor will be important for elucidating the catalytic cycle of nitrogen fixation. By implementing our new algorithm in the freely available COMPLIANCE program, the dependence on the coordinates during the calculation of Hesse matrices is eliminated completely. 相似文献
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《Acta Crystallographica. Section C, Structural Chemistry》2017,73(7):531-535
3‐Aminocarbonyl‐1‐benzylpyridinium bromide (N‐benzylnicotinamide, BNA), C13H13N2O+·Br−, (I), and 1‐benzyl‐1,4‐dihydropyridine‐3‐carboxamide (N‐benzyl‐1,4‐dihydronicotinamide, rBNA), C13H14N2O, (II), are valuable model compounds used to study the enzymatic cofactors NAD(P)+ and NAD(P)H. BNA was crystallized successfully and its structure determined for the first time, while a low‐temperature high‐resolution structure of rBNA was obtained. Together, these structures provide the most detailed view of the reactive portions of NAD(P)+ and NAD(P)H. The amide group in BNA is rotated 8.4 (4)° out of the plane of the pyridine ring, while the two rings display a dihedral angle of 70.48 (17)°. In the rBNA structure, the dihydropyridine ring is essentially planar, indicating significant delocalization of the formal double bonds, and the amide group is coplanar with the ring [dihedral angle = 4.35 (9)°]. This rBNA conformation may lower the transition‐state energy of an ene reaction between a substrate double bond and the dihydropyridine ring. The transition state would involve one atom of the double bond binding to the carbon ortho to both the ring N atom and the amide substituent of the dihydropyridine ring, while the other end of the double bond accepts an H atom from the methylene group para to the N atom. 相似文献
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Marius Măntoiu 《偏微分方程通讯》2017,42(11):1659-1681
By using commutator methods, we show uniform resolvent estimates and obtain globally smooth operators for self-adjoint injective homogeneous operators H on graded groups, including Rockland operators, sublaplacians, and many others. Left or right invariance is not required. Typically the globally smooth operator has the form T = V|H|1∕2, where V only depends on the homogeneous structure of the group through Sobolev spaces, the homogeneous dimension and the minimal and maximal dilation weights. For stratified groups improvements are obtained, by using a Hardy-type inequality. Some of the results involve refined estimates in terms of real interpolation spaces and are valid in an abstract setting. Even for the commutative group ?N some new classes of partial differential operators are treated. 相似文献
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Zhensheng Yu Yangchen Liu Xinyue Gan 《Numerical Functional Analysis & Optimization》2017,38(11):1458-1472
This paper presents a nonmonotone inexact Newton-type method for the extended linear complementarity problem (ELCP). We first reformulate the optimization system of the ELCP problem into a system of smoothed equations. Then we solve this system by a nonmonotone inexact Newton-type algorithm. The global convergence is obtained and numerical tests for some classes of ELCP include linear complementarity, horizontal linear complementarity, and generalized linear complementarity problems are also given to show the e?ciency of the proposed algorithm. 相似文献
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M. V. Dolgopolik 《Optimization》2017,66(10):1577-1622
In this article, we develop a general theory of exact parametric penalty functions for constrained optimization problems. The main advantage of the method of parametric penalty functions is the fact that a parametric penalty function can be both smooth and exact unlike the standard (i.e. non-parametric) exact penalty functions that are always nonsmooth. We obtain several necessary and/or sufficient conditions for the exactness of parametric penalty functions, and for the zero duality gap property to hold true for these functions. We also prove some convergence results for the method of parametric penalty functions, and derive necessary and sufficient conditions for a parametric penalty function to not have any stationary points outside the set of feasible points of the constrained optimization problem under consideration. In the second part of the paper, we apply the general theory of exact parametric penalty functions to a class of parametric penalty functions introduced by Huyer and Neumaier, and to smoothing approximations of nonsmooth exact penalty functions. The general approach adopted in this article allowed us to unify and significantly sharpen many existing results on parametric penalty functions. 相似文献
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The mechanical background of the bivariate spline space of degree 2 and smoothness 1 on rectangular partition is presented constructively.Making use of mechan- ical analysis method,by acting couples along the interior edges with suitable evaluations, the deflection surface is divided into piecewise form,therefore,the relation between a class of bivariate splines on rectangular partition and the pure bending of thin plate is established.In addition,the interpretation of smoothing cofactor and conformality con- dition from the mechanical point of view is given.Furthermore,by introducing twisting moments,the mechanical background of any spline belong to the above space is set up. 相似文献