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141.
Using velocity map ion imaging technique, the photodissociation of n-C4H9Br in the wavelength range 231–267 nm was studied. The results and our ab initio calculations indicated that the absorption of n-C4H9Br in the investigated region originated from the excitations to the lowest three repulsive states, as assigned as 1A″, 2A′ and 3A′ in Cs symmetry. Dissociations occurred on the PES surfaces of the three states, terminating in C4H9+Br (2P3/2) or C4H9 + Br* (2P1/2) as two channels, and being impacted by an avoided crossing between the PES surfaces of the 2A′ and 3A′ states. The transition dipole to the 1A″ state was perpendicular to the symmetry plane, so perpendicular to the C–Br bond. The transitions to the 3A′ state was polarized parallel to the symmetry plane, and also parallel to the C–Br bond. While the transition dipole to the 2A′ state was in the symmetry plane, but formed an angle of about 53.1° with the C–Br bond. We have also determined the avoided crossing probabilities, which affected the relative fractions of the individual pathways, for the photolysis of n-C4H9Br near 234 nm and 267 nm. 相似文献
142.
Pabitra Narayan Samanta Kalyan Kumar Das 《International journal of quantum chemistry》2016,116(6):411-420
Adsorptions of small toxic molecules such as CO, N2, HCN, SO2, H2CO, and NH3 on a single‐walled (6,0) SnC nanotube (SnCNT) are investigated using Quantum Mechanics/Molecular Mechanics (QM/MM) methodology. The calculations are carried out at the B3LYP/6‐311++G(d,p)//LANL2DZ:UFF level of theory. The high layer of the model consists of a pyrene‐type ring on the nanotube surface as the adsorption site, where one gas molecule is allowed to interact. Conversely, for the adsorption of the two molecules, a larger site like a coronene ring is used for the high layer. Adsorption energy, Gibbs free energy change, Mulliken charge transfer, and total electron‐density maps are computed in each case. The adsorption strength of the gas molecule on the SnCNT surface is also analyzed from the density of states projected to different atoms (PDOS) of the nanotube–adsorbate complexes. The adsorptions of CO and N2 on the (6,0) SnCNT surface require to cross potential barriers, and the corresponding transition structures are identified by ONIOM‐IRC calculations. For the remaining four molecules, the processes of adsorption are predicted to be barrier‐less. The calculations for the adsorption of H2CO on (5,0) and (7,0) SnCNT surfaces are extended to study the effect of the size of the nanotube. Results for the adsorption of a single molecule on (6,0) SnCNT using B3LYP functional are compared with those obtained from a dispersion corrected functional such as M06‐2X. © 2015 Wiley Periodicals, Inc. 相似文献
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Serge Crouzy Jerme Baudry Jeremy C. Smith Benoît Roux 《Journal of computational chemistry》1999,20(15):1644-1658
Accurate calculation of potential energy and free-energy profiles along reaction coordinates of biological processes such as enzymatic reactions or conformational changes is fundamental to the obtention of theoretical insight into protein function. We describe here the practical implementation of the Automatic Map Refinement Procedure (AMRP) and two-dimensional Weighted Histogram Analysis Method (WHAM) for efficient computation of adiabatic potential energy and free-energy maps, respectively. Methods for efficiently sampling configuration space with high-energy barriers and for removing hysteresis in the case of periodic reaction coordinates are presented. The application of these techniques to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin is described. In dark-adapted bacteriorhodopsin (bR), the retinal moiety exists in two conformers, all-trans and (13,15)cis, with the latter making ≃67% of the population. This experimental free energy difference is reproduced here to within kBT. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1644–1658, 1999 相似文献
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介绍了四维Minkowski空间中类空超曲面的局部理论,定义了类空超曲面上的双曲高斯映射,双曲高度函数及距离平方函数,给出了一些定理的详细证明.介绍了一种证明高度函数是Morse族的新方法并应用Arnold等建立的Lagrange奇点理论对类空超曲面的双曲高斯映射的奇点进行了分类. 相似文献
149.
We prove that the Nielsen fixed point number N(φ) of an n-valued map φ:X?X of a compact connected triangulated orientable q-manifold without boundary is equal to the Nielsen coincidence number of the projections of the graph of φ, a subset of X×X, to the two factors. For certain q×q integer matrices A, there exist “linear” n-valued maps Φn,A,σ:Tq?Tq of q-tori that generalize the single-valued maps fA:Tq→Tq induced by the linear transformations TA:Rq→Rq defined by TA(v)=Av. By calculating the Nielsen coincidence number of the projections of its graph, we calculate N(Φn,A,σ) for a large class of linear n-valued maps. 相似文献
150.
It is proved that, in Minkowski 3-space, a CSM-helicoidal surface, i.e., a helicoidal surface under cubic screw motion is isometric to a rotation surface so that helices on the helicoidal surface correspond to parallel circles on the rotation surface. By distinguishing a CSM-helicoidal surface as three cases, that is, the case of type I, the case of type II with negative and positive pitch, the relations are discussed between the mean curvatures or Gauss maps of a pair of isometric helicoidal and rotation surface. A CSM-helicoidal surface of Case 1 or 2 and its isometric rotation surface with null axis have same mean curvatures (resp. Gauss maps) if and only if they are minimal. But each pair of isometric CSM-helicoidal surface of Case 3 and rotation surface with spacelike axis have different Gauss maps. 相似文献