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991.
T. Kodaira S. Inoue Y. Murakami 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,43(1-3):267-270
Arrayed cationic K clusters including one 4s-electron in each cluster, i.e., Km+1
m+, were incorporated into α-cages of zeolite LTA with Si/Al=1.5. Although no magnetic phase transition was observed regarding
the temperature (T) dependence of magnetic susceptibilities originating from the 4s-electron spins (χspin) between 2 and 300 K, the χspin-T curve could be fitted by the sum of magnetic susceptibilities based on the Curie-Weiss law and Pauli paramagnetism. A possible
explanation of this behavior is the existence of a narrow energy band formed out of 1s-cluster orbitals of arrayed K clusters,
and the existence of a finite density of state at the Fermi energy. 相似文献
992.
F. Zappa S. Denifl I. Mähr J. Lecointre F. Rondino Olof Echt T. D. Märk P. Scheier 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,43(1-3):117-120
Embedding molecules in helium clusters has become a
powerful technique for the preparation of cold targets for spectroscopy
experiments, as well as for the assembly of complex, fragile molecular
species. We have recently developed a helium cluster source and a pick-up cell
to produce neutral beams of doped helium droplets, to be used as targets in
studies on electron collisions with molecules of biological relevance. In
the present work we present the results of a series of experiments on
electron-impact ionization of helium clusters doped with thymine and
1-methylthymine, where several interesting phenomena were observed, i.e.,
(i) electron impact ionization of molecular clusters inside the helium
droplets leads predominantly to protonated clusters; (ii) the appearance
energies are close to the ionization threshold of the helium atom but
ionization efficiency curves in addition extend down by several eV; (iii)
ionized molecular clusters can undergo metastable decay via the loss of one
neutral monomer. 相似文献
993.
Sergey V. Petrov 《Journal of Molecular Spectroscopy》2007,243(2):245-252
We report and substantiate a method for constructing the rotational energy surface (RES) of a molecule as a pure classical object. For an arbitrary molecule we start from the potential energy surface rather than from a conventional “effective Hamiltonian”. The method is used for constructing the RES of the PH3 molecule in its ground vibrational state. We have used an ab initio potential energy surface [D. Wang, Q. Shi, Q.-S. Zhu, J. Chem. Phys. 112 (2000) 9624-9631; S.N. Yurchenko, M. Carvajal, P. Jensen, F. Herregodts, T.R. Huet, Chem. Phys. 290 (2003) 59-67.]. The shape of the RES is shown not to change for J from 0 to 120. The procedure of quasiclassical quantization of the RES was also undertaken, yielding a set of quasiclassical critical values of the angular momentum. The results explain the structure of quantum rotational energy levels obtained by variational calculations [S.N. Yurchenko, W. Thiel, S. Patchkovskii, P. Jensen, Phys. Chem. Chem. Phys. 7 (2005) 573-582]. 相似文献
994.
W?odzimierz Buchowicz Antoni Pietrzykowski Lucjan B. Jerzykiewicz 《Journal of organometallic chemistry》2005,690(5):1192-1197
Thermolysis of the cyclopentadienylnickelmethyl complex [NiCp(CH3)(η2CH2CHC4H9)] in various solvents was studied. Separation of products by means of column chromatography allowed to isolate and crystallographically characterise (μ3-methylidyne)tris(cyclopentadienylnickel) cluster (NiCp)3(μ3-CH) (1). Cluster 1 crystallised from a hexane/THF mixture in hexagonal crystal system and P63 space group. Ni-Ni and Ni-C(methylidyne) distances were 2.3558(10) and 1.823(4) Å, respectively. Detailed studies showed that cluster (NiCp)3(μ3-CH) (1) was produced during the chromatography on alumina. The plausible precursor to 1 is described as (NiCp)6C. 相似文献
995.
M.P. Machado P. Piquini R. Mota 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,23(1):91-93
The geometric structures, energetics and electronic properties of the recently discovered BN nanocones are investigated using
first-principles calculations based on the density-functional theory. We have proposed one particular structure for BN nanocones
associated with the 240° disclination, derived by the extraction of four 60° segments, presenting as characteristic four pentagons at the apex and termination in two atoms. The cones are simulated by
three clusters containing 58 B plus N atoms and additional 12 H atoms to saturate the dangling bonds at the edge. The most
stable configuration is obtained when the two terminating atoms are one B and one N. For the cases where the two terminating
atoms are of the same kind, the tip with B atoms is determined to have lower binding energy than with N atoms. The local densities
of states of these BN nanocones are investigated and sharp states are found in the regions close (below and above) to the
Fermi energy.
Received 14 October 2002 / Received in final form 6 December 2002 Published online 11 February 2003
RID="a"
ID="a"e-mail: ppiquini@smail.ufsm.br 相似文献
996.
A. Fielicke G. Meijer G. von Helden 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):69-72
Infrared spectra in the range of 530–1400
cm–1 are presented for tantalum oxide
cluster cations
(x = 3, 4 and 6). These spectra are
obtained via multiple photon
dissociation (MPD) spectroscopy of free cluster cations moving
in a molecular beam. The IR spectra for
are compared to spectra of
as well as to the experimental data
available for vanadium oxide cluster cations from IR-MPD
spectroscopy. For
and
the IR spectra exhibit very strong
similarities (including the band positions), whereas absorption
bands in
are relatively blue-shifted by
about 20–40 cm–1. 相似文献
997.
M.N. Huda A.K. Ray 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,22(2):217-227
The formalisms of many body perturbation theory and coupled cluster theory have been used to study the electronic and geometric
structures of neutral, cationic, and anionic small silver clusters. Hay-Wadt relativistic effective core potentials replacing
the twenty-eight core electrons and a Gaussian basis set have been used. Topologically different clusters and clusters belonging
to different symmetry groups have been identified and studied in detail. Full geometry optimizations have been carried out
at four different correlated levels of theories. Ionization potentials, electron affinities, and fragmentation energies of
the optimized clusters have been compared with other experimental and theoretical results available in the literature. No
convergence problems are encountered at the various levels of correlated theories. This is noteworthy since it has been claimed
in the literature that for d elements the MP series does not converge very well.
Received 16 April 2002 / Received in final form 12 September 2002 Published online 21 January 2003
RID="a"
ID="a"e-mail: akr@uta.edu 相似文献
998.
Kellerbauer A. Blaum K. Bollen G. Herfurth F. Kluge H.-J. Kuckein M. Sauvan E. Scheidenberger C. Schweikhard L. 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,22(1):53-64
For a detailed study of the accuracy of the Penning trap mass spectrometer ISOLTRAP all expected sources of uncertainty were
investigated with respect to their contributions to the uncertainty of the final result. In the course of these investigations,
cross-reference measurements with singly charged carbon clusters 12C+
n were carried out. The carbon cluster ions were produced by use of laser-induced desorption, fragmentation, and ionization
of C60 fullerenes and injected into and stored in the Penning trap system. The comparison of the cyclotron frequencies of different
carbon clusters has provided detailed insight into the residual systematic uncertainty of ISOLTRAP and yielded a value of
8×10-9. This also represents the current limit of mass accuracy of the apparatus. Since the unified atomic mass unit is defined
as 1/12 of the mass of the 12C atom, it will be possible to carry out absolute mass measurements with ISOLTRAP in the future.
Received 7 June 2002 Published online 6 November 2002
RID="a"
ID="a"e-mail: a.kellerbauer@cern.ch
RID="b"
ID="b"Current address: Centre de Physique des Particules de Marseille, 13288 Marseille Cedex 9, France. 相似文献
999.
G. E. Ntamack F. Chandezon B. Manil H. Lebius S. Tomita C. Guet M. G. Kwato Njock B. A. Huber 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):153-156
Highly charged sodium clusters produced in collisions
between neutral clusters and multiply charged ions are formed
within a large range of temperatures and fissilities, and
identified by means of a high-resolution reflectron-type
time-of-flight mass spectrometer ( m/m
14000). The limit of stability of these charged clusters is
experimentally investigated, and the time-of-flight spectra are
compared with theoretical spectra based on Monte-Carlo
simulations. The results indicate that the maximum fissility
(X) of stable clusters is
approaching the Rayleigh limit (X = 1) for larger clusters sizes. It is
mainly limited by the initial neutral cluster temperature (
T 100 K) and the energy
transfer in the ionizing collision. In addition, the comparison
between the measured and simulated spectra suggests for high
cluster charges a multi-fragmentation process, in which most of
charge is emitted, creating low charged residual cluster ions. 相似文献
1000.
I. L. Garzón M. R. Beltrán G. González I. Guterrez-González K. Michaelian J. A. Reyes-Nava J. I. Rodrguez-Hernández 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):105-109
Theoretical and experimental information on the shape and
morphology of bare and passivated gold clusters is fundamental
to predict and understand their electronic, optical, and other
physical and chemical properties. An effective theoretical
approach to determine the lowest-energy configuration (global
minimum) and the structures of low energy isomers (local minima)
of clusters is to combine genetic algorithms and many-body
potentials (to perform global structural optimizations), and
first-principles density functional theory (to confirm the
stability and energy ordering of the local minima). The main
trend emerging from structural optimizations of bare Au clusters
in the size range of 12-212 atoms indicates that many
topologically interesting low-symmetry, disordered structures
exist with energy near or below the lowest-energy ordered
isomer. For example, chiral structures have been obtained as the
lowest-energy isomers of bare Au28 and
Au55 clusters, whereas in the size-range
of 75-212 atoms, defective Marks decahedral structures are
nearly degenerate in energy with the ordered symmetrical
isomers. For methylthiol-passivated gold nanoclusters
[Au28(SCH3)16
and
Au38(SCH3)24],
density functional structural relaxations have shown that the
ligands are not only playing the role of passivating molecules,
but their effect is strong enough to distort the metal cluster
structure. In this work, a theoretical approach to characterize
and quantify chirality in clusters, based on the Hausdorff
chirality measure, is described. After calculating the index of
chirality in bare and passivated gold clusters, it is found that
the thiol monolayer induces or increases the degree of chirality
of the metallic core. We also report simulated high-resolution
transmission electron microscopy (HRTEM) images which show that
defects in decahedral gold nanoclusters, with size between 1-2
nm, can be detected using currently available experimental HRTEM
techniques. 相似文献