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11.
Amovilli and March (2006) [8] used diffusion quantum Monte Carlo techniques to calculate the non-relativistic ionization potential I(Z) in He-like atomic ions for the range of (fractional) nuclear charges Z lying between the known critical value Zc=0.911 at which I(Z) tends to zero and Z=2. They showed that it is possible to fit I(Z) to a simple quadratic expression. Following that idea, we present here a semiempirical fine-tuning of Hartree–Fock ionization potentials for the isoelectronic series of He, Be, Ne, Mg and Ar-like atomic ions that leads to excellent estimations of Zc for these series. The empirical information involved is experimental ionization and electron affinity data. It is clearly demonstrated that Hartree–Fock theory provides an excellent starting point for determining I(Z) for these series. 相似文献
12.
Solcà N. Dopfer O. 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(3):469-480
Infrared (IR) photodissociation spectra of the aniline+-Arn cations, An
+
-
Ar
n
(n
= 1, 2), are analyzed in the vicinity of the N-H stretch fundamentals. The complexes are produced in an electron impact (EI) ion
source which produces predominantly the most stable cluster isomers. Two isomers of An+-Ar are identified by their characteristic N-H stretch frequencies: the planar proton-bound global minimum, in which the Ar
ligand forms a nearly linear H-bond to the amino group, and the less stable π-bound local minimum, in which the Ar atom is attached to the π-electron system of the aromatic ring. This result is the first unambiguous detection of the most stable H-bound An+-Ar dimer. All previous spectroscopic studies of An+-Ar employed resonance enhanced multiphoton ionization (REMPI) of neutral An-Ar and identified only the less stable π-bound cation due to restrictions arising from the Franck-Condon principle. The EI-IR spectrum of An+-Ar2 shows that the most stable structure of this trimer features two equivalent H-bonds (C2v symmetry). The interpretation of the experimental data is supported by quantum chemical calculations. The ab initio potential of An+-Ar calculated at the UMP2/6-311G(2df, 2pd) level features H-bound global minima ( D
e
= 513 cm-1) and π-bound local minima ( D
e
= 454 cm-1), with a barrier of V
b
≈ 140 cm-1 for isomerization from the π-bound toward the H-bound minimum.
Received 4 February 2002 Published online 13 September 2002 相似文献
13.
We study spectral properties of discrete Schrödinger operators with potentials obtained via dimerization of a class of aperiodic sequences. It is shown that both the nature of the autocorrelation measure of a regular sequence and the presence of generic (full probability) singular continuous spectrum in the hull of primitive and palindromic (four block substitution) potentials are robust under dimerization. Generic results also hold for circle potentials. We illustrate these results with numerical studies of the quantum mean square displacement as a function of time. The numerical techniques provide a very fast algorithm for the time evolution of wave packets. 相似文献
14.
G. Alberti G. Bellettini M. Cassandro E. Presutti 《Journal of statistical physics》1996,82(3-4):743-796
We consider an Ising spin system with Kac potentials in a torus of d,d>-2, and fix the temperature below its Lebowitz-Penrose critical value. We prove that when the Kac scaling parameter vanishes, the log of the probability of an interface becomes proportional to its area and the surface tension, related to the proportionality constant, converges to the van der Waals surface tension. The results are based on the analysis of the rate functionals for Gibbsian large deviations and on the proof that they -converge to the perimeter functional of geometric measure theory (which extends the notion of area). Our considerations include nonsmooth interfaces, proving that the Gibbsian probability of an interface depends only on its area and not on its regularity. 相似文献
15.
We consider variational problems involving nonlocal free energy functionals that arise from Gibbs measures with Kac potentials and are related to the characterization of the optimal (i.e., typical) shape of an interface under given constraints on the magnetization profile. 相似文献
16.
One-range addition theorems for generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine in position,momentum,and four-dimensional 下载免费PDF全文
The formulae are established in position,momentum,and four-dimensional spaces for the one-range addition theorems of generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine(GCTCP and GETCP HC).These formulae are expressed in terms of one-range addition theorems of complete orthonormal sets of Ψα-exponential type orbitals(Ψ α-ETO),α-momentum space orbitals(α-MSO),and zα-hyperspherical harmonics(zα-HSH) introduced.The one-range addition theorems obtained can be useful in the electronic structure calculations of atoms and molecules when the GCTCP and GETCP HC in position,momentum,and four-dimensional spaces are employed. 相似文献
17.
D. Azinović S. Milosević G. Pichler M.C. van Hemert R. Düren 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1999,6(3):333-341
We investigated the photochemical formation of lithium-rare-gas excimers in the 3 state through the reaction of Li2(2(C)) and the ground-state rare-gas atom. Lithium-rare-gas vapor mixture was prepared in the heat-pipe oven. We populated the
2(C)state of the Li2 molecule using the XeCl excimer laser wavelength at 308 nm or the PTP dye laser wavelength at about 335 nm. The 3-1 transitions were observed with peaks at 414, 420 and 435 nm for LiAr, LiKr and LiXe, respectively. We estimated thermally
averaged rate constants for these photochemical reactions, which are cm3s-1 for LiAr, cm
3
s-1 for LiKr and cm3s-1 for LiXe. Ab initio potential-energy curves and transition dipole moments for LiKr were calculated applying the SCF MRDCI method. Available data
for the LiAr and LiKr excimers are presented, including potential-energy curves, electronic transition dipole moments, and
spectroscopic constants. Possible photochemical formation of these molecules in the excited states is discussed. We performed
the quantum-mechanical spectral simulations of the LiAr and LiKr 3-1 transitions, using ab initio potential-energy curves.
Received: 2 October 1998 / Received in final form: 25 January 1999 相似文献
18.
J. -B. Fournier 《The European Physical Journal B - Condensed Matter and Complex Systems》1999,11(2):261-272
A phenomenological Landau elasticity for the shape, dilation, and lipid-tilt of bilayer membranes is developed. The shape
mode couples with the sum of the monolayers' tilt, while the dilation mode couples with the difference of the monolayers'
tilts. Interactions among membrane inclusions within regular arrays are discussed. Inclusions modifying the membrane thickness
and/or inducing a tilt-difference due to their convex or concave shape yield a dilation-induced attraction and a tilt-difference-induced
repulsion. The resulting interaction can stabilize 2D crystal phases, with the possible coexistence of different lattice spacings when the dilation-tilt-difference coupling is
large. Inclusions favoring crystals are those with either a long-convex or a short-concave hydrophobic core. Inclusions inducing
a local membrane curvature due to their conical shape repel one another. At short inclusions separations, a tilt comparable
with the inclusion's cone angle develops: it relaxes the membrane curvature and reduces the repulsion. At large separations
the tilt vanishes, whatever the value of the shape-tilt coupling.
Received 23 October 1998 and Received in final form 12 January 1999 相似文献
19.
We propose a formalism for the study of mean resistance of a one dimensional chain of random potentials. We obtain the resistance
as a function of the length of the chain. In the asymptotic limit, this is related to the wavefunction envelope. The formalism
demands loss of translational symmetry, but is general enough to include potentials with spatial correlations which are not
long ranged and also those whose randomness is inhomogeneous. 相似文献
20.
The computed values of the temperature dependent electrical resistivity is presented for the alkaline earth metals Ca, Sr
and Ba. Numerical values of the mean free paths obtained using a finite mean free path approach is also reported. The structure
factor has been evaluated using experimental values for the phonon spectra while local model potentials were used for the
form factors. Our numerical results compare favourably with experiments. 相似文献