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1.
The structure of Watson–Crick‐type adenine‐thymine and guanine‐cytosine pairs has been studied by hybrid Monte Carlo (HMC) and path integral hybrid Monte Carlo (PIHMC) simulations with the use of semiempirical PM6‐DH+ method in the gas phase. We elucidated the nuclear quantum effect and temperature dependency on the hydrogen‐bonded moiety of base pairs. It was shown that the contribution of nuclear quantum effect on the hydrogen‐bonded structure is significant not only at low temperature 150 K but also at temperature as high as 450 K. The relative position of hydrogen‐bonded proton between two heavy atoms and the nuclear quantum nature of the proton are also shown. Furthermore, we have applied principal component analysis to HMC and PIHMC simulations to analyze the nuclear quantum effect on intermolecular motions. We found that the ratio of Buckle mode (lowest vibrational mode from normal mode analysis) decreases due to the nuclear quantum effect, whereas that of Propeller mode (second lowest vibrational mode) increases. In addition, nonplanar structures of base pairs were found to become stable due to the nuclear quantum effect from two‐dimensional free energy landscape along Buckle and Propeller modes. © 2013 Wiley Periodicals, Inc.  相似文献   
2.
A reflective subuniverse in homotopy type theory is an internal version of the notion of a localization in topology or in the theory of ∞-categories. Working in homotopy type theory, we give new characterizations of the following conditions on a reflective subuniverse L: (1) the associated subuniverse L of L-separated types is a modality; (2) L is a modality; (3) L is a lex modality; and (4) L is a cotopological modality. In each case, we give several necessary and sufficient conditions. Our characterizations involve various families of maps associated to L, such as the L-étale maps, the L-equivalences, the L-local maps, the L-connected maps, the unit maps ηX, and their left and/or right orthogonal complements. More generally, our main theorem gives an overview of how all of these classes related to each other. We also give examples that show that all of the inclusions we describe between these classes of maps can be strict.  相似文献   
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We show that 138 odd values of n<10000 for which a Hadamard matrix of order 4n exists have been overlooked in the recent handbook of combinatorial designs. There are four additional odd n=191, 5767, 7081, 8249 in that range for which Hadamard matrices of order 4n exist. There is a unique equivalence class of near‐normal sequences NN(36), and the same is true for NN(38) and NN(40). This means that the Yang conjecture on the existence of near‐normal sequences NN(n) has been verified for all even n⩽40, but it still remains open. © 2010 Wiley Periodicals, Inc. J Combin Designs 18: 254–259, 2010  相似文献   
5.
Let C be a closed convex weakly Cauchy subset of a normed space X. Then we define a new {a,b,c} type nonexpansive and {a,b,c} type contraction mapping T from C into C. These types of mappings will be denoted respectively by {a,b,c}-ntype and {a,b,c}-ctype. We proved the following: 1. If T is {a,b,c}-ntype mapping, then inf{ || T(x)-x|| :x C C} =0, accordingly T has a unique fixed point. Moreover, any sequence {Xn}n∈NN in C with limn→∞||T(xn) - Xn|| = 0 has a subsequence strongly convergent to the unique fixed point of T. 2. If T is {a,b,c}-ctype mapping, then T has a unique fixed point. Moreover, for any x∈C the sequence of iterates {Tn (x)}n∈N has subsequence strongly convergent to the unique fixed point of T. This paper extends and generalizes some of the results given in [2,4, 7] and [13].  相似文献   
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We classify the algebraic surfaces with Eisenbud‐Harris general fibration of genus 4 over a rational curve or an elliptic curve whose slope attains the lower bound. The classification of our surfaces is strongly related to the result of the classification for certain relative quadric hypersurfaces in 3‐dimensional projective space bundles over a rational curve and an elliptic curve. We further prove some results about the canonical maps, the quadric hulls of the canonical images and the deformation for these surfaces.  相似文献   
8.
Tagungsberichte     
Some analytical procedures for the determination of tritium, strontium-90 and iodine-129 in liquid radioactive wastes from nuclear power plants of the type WWER-440 are described. Liquid scintillation counters (3H), beta-counters applying an Al-absorber (90Sr) and neutron activation analysis (129I) applying a suitable separation process are used. The results are discussed with respect to the waste management manufactured in future and the deposition of radioactive wastes coming from the nuclear power station “Kozloduj”.  相似文献   
9.
Single crystals of Ta7Cu10Ga34 were grown from the elements in a Cu/Ga melt. Ta7Cu10Ga34 represents the first ternary compound of the system Ta/Cu/Ga. The crystal structure (Cmmm, oC102, Z = 2, a = 23.803(1), b = 12.2087(4), c = 5.7487(2) Å, 1291 refl. 78 parameters, R1 = 0.037, wR2 = 0.070). The crystal structure is characterized by rods of pentagonal prisms MGa10, which are alternatingly occupied by Ta and Cu. Four of these rods are connected to columns running in direction (001). These columns are linked by cubic units TaGa8, CuGa8, and GaGa8. According to the characteristic structural elements and the size of the unit cell Ta7Cu10Ga34 represents a 8 × 4 × 2 super structure of CsCl or bcc. With respect to the underlying CsCl structure the formula can be written as [Ta7Cu10Ga213]Ga32, i.e. a cubic primitive packing of 32 Ga atoms with Ta, Cu, and Ga in cubic voids and 13 vacancies. The pentagonal‐prismatic coordination of Ta and Cu can formally be obtained from the cubic primitive packing of Ga atoms by a 45° rotation of a part of the Ga8 cubes. There is a close similarity to the binary compounds Ta8Ga41 and Ta2–xGa5+x. The first one is also related to a CsCl‐like structure, the latter one contains rods of pentagonal prisms, which form the same columns. There are also relations to the ternaries V2Cu3Ga8 and V11Cu9Ga46, whose cubic structures are more or less complex variants of CsCl.  相似文献   
10.
Three alkali metal acetylides, namely KNaC2, KRbC2, and NaRbC2, were synthesized and characterized by means of X‐ray powder diffraction. KNaC2 and KRbC2 crystallize as a variant of the anti‐PbCl2‐type structure (Pnma, Z = 4), whereas NaRbC2 crystallizes as a variant of the anti‐PbFCl‐type structure (Pmmn, Z = 2). Based on a simple systematic approach developed by Sabrowsky et al. for inter‐alkali metal chalcogenides all known inter‐alkali metal acetylides can be classified into two classes: variants of the anti‐PbCl2 type structure and variants of the anti‐PbFCl type structure. Acetylides with Q(ABC2) ≤ 1.45 crystallize in the anti‐PbCl2‐type structure, whereas for Q(ABC2) > 1.45 the anti‐PbFCl‐type structure is found (Q(ABC2) = Vm(A2C2)/Vm(B2C2) with Vm(A2C2) > Vm(B2C2); Vm: molar volume, A, B = alkali metals).  相似文献   
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