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141.
Tae-Soo You Jing-Tai Zhao Rainer Pttgen Walter Schnelle Ulrich Burkhardt Yuri Grin Gordon J. Miller 《Journal of solid state chemistry》2009,182(9):2430-2442
Two isoelectronic series, Eu(Ga1−xTtx)2 (Tt=Si, Ge, 0≤x≤1), have been synthesized and characterized by powder and single-crystal X-ray diffraction, physical property measurements, and electronic structure calculations. In Eu(Ga1−xSix)2, crystal structures vary from the KHg2-type to the AlB2-type, and, finally, the ThSi2-type structure as x increases. The hexagonal AlB2-type structure is identified for compositions 0.18(2)≤x<0.70(2) with Ga and Si atoms statistically distributed in the polyanionic 63 nets. As smaller Si atoms replace Ga atoms while the number of valence electrons increases, the lattice parameters, unit cell volumes, and Ga–Si distances in this phase region decrease significantly. Although aspects of X-ray diffraction results suggest puckering of the 63 nets for the Si-richest example of the AlB2-type Eu(Ga1−xSix)2, the complete experimental evidence remains inconclusive. On the other hand, in Eu(Ga1−xGex)2, six different structural types were observed as x varies. In addition to EuGa2 (KHg2-type; space group Imma) and EuGe2 (own structure type, space group P3¯m1), the ternary phases studied show four different structures: the AlB2-type for Ga-rich compositions; the YPtAs-type structure for EuGaGe; and two new structures, which are intergrowths of the YPtAs-type EuGaGe and EuGe2, for Ge-rich compositions. These two Ge-rich phases include: (1) Eu(Ga0.45(2)Ge0.55(2))2 containing two YPtAs-type motifs of EuGaGe plus one EuGe2 motif; and (2) Eu(Ga0.40(2)Ge0.60(2))2 containing one YPtAs-type motif alternating with a split site at and z=0.4798(2) with ca. 50% site occupancy by Ga and Ge along the c-axis. Magnetic susceptibilities of three Eu(Ga1−xGex)2 compounds display Curie–Weiss behavior above ca. 100 K, and show effective magnetic moments indicative of divalent Eu with a 4f7 electronic configuration, consistent with. X-ray absorption spectra (XAS). Density of states (DOS) and crystal orbital Hamilton population (COHP) analyses, based on first principles electronic structure calculations, rationalize the observed homogeneity ranges of the AlB2-type phases in both systems and the structural variations as a function of Tt content. 相似文献
142.
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144.
One of the most commonly used means to characterize potential energy surfaces of reactions and chemical systems is the Hessian calculation, whose analytic evaluation is computationally and memory demanding. A new scalable distributed data analytic Hessian algorithm is presented. Features of the distributed data parallel coupled perturbed Hartree-Fock (CPHF) are (a) columns of density-like and Fock-like matrices are distributed among processors, (b) an efficient static load balancing scheme achieves good work load distribution among the processors, (c) network communication time is minimized, and (d) numerous performance improvements in analytic Hessian steps are made. As a result, the new code has good performance which is demonstrated on large biological systems. 相似文献
145.
D. V. Shishkin E. R. Mukhamed’yarova N. Z. Baibulatova V. A. Dokichev Yu. V. Tomilov 《Chemistry of Natural Compounds》2007,43(3):293-297
Diastereomers of N-(2-(1-adamantyl)-2-hydroxyethyl)cytisine were synthesized by reduction of N-(2-(1-adamantyl)-2-oxoethyl)cytisine with NaBH4. Their structures were established using x-ray structure analysis.
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Translated from Khimiya Prirodnykh Soedinenii, No. 3, pp. 244–247, May–June, 2007. 相似文献
146.
Sorption equilibrium of methanol on new composite sorbents “CaCl<Subscript>2</Subscript>/silica gel”
Yuri I. Aristov Larissa G. Gordeeva Yuri D. Pankratiev Ludmila M. Plyasova I. V. Bikova Angelo Freni Giovanni Restuccia 《Adsorption》2007,13(2):121-127
This paper presents experimental data on methanol sorption on new composite sorbents which consist of mesoporous silica gels
and calcium chloride confined to their pores. Sorption isobars and XRD analysis showed the formation of a solid crystalline
solvate CaCl2⋅2MeOH at low methanol uptake, while at higher uptake the formation of the CaCl2–methanol solution occurred. The solution confined to the silica pores showed the sorption properties similar to those of
the CaCl2–methanol bulk solution. Calorimetric and isosteric analyses showed that the heat of methanol sorption depends on the methanol
uptake, ranging from 38±2 kJ/mol for the solution to 81±4 kJ/mol for the solid crystalline phase CaCl2⋅2MeOH. The above mentioned characterizations allowed the evaluation of the methanol sorption and the energy storage capacities,
clearly showing that the optimal applications of these new composite sorbents are the methanol removal from gaseous mixtures,
heat storage and sorption cooling driven by low temperature heat. 相似文献
147.
148.
Lin MF Dyakov YA Tseng CM Mebel AM Lin SH Lee YT Ni CK 《The Journal of chemical physics》2005,123(5):054309
Photodissociation of pyridine, 2,6-d2-pyridine, and d5-pyridine at 193 and 248 nm was investigated separately using multimass ion imaging techniques. Six dissociation channels were observed at 193 nm, including C5NH5 --> C5NH4 + H (10%) and five ring opening dissociation channels, C5NH5 --> C4H4 + HCN, C5NH5 --> C3H3 + C2NH2, C5NH5 --> C2H4 +C3NH, C5NH5 --> C4NH2 + CH3 (14%), and C5NH5 --> C2H2 + C3NH3. Extensive H and D atom exchanges of 2,6-d2-pyridine prior to dissociation were observed. Photofragment translational energy distributions and dissociation rates indicate that dissociation occurs in the ground electronic state after internal conversion. The dissociation rate of pyridine excited by 248-nm photons was too slow to be measured, and the upper limit of the dissociation rate was estimated to be 2x10(3) s(-1). Comparisons with potential energies obtained from ab initio calculations and dissociation rates obtained from the Rice-Ramsperger-Kassel-Marcus theory have been made. 相似文献
149.
Dominik Jacob Kathrin Thüring Aurellia Galliot Virginie Marchand Adeline Galvanin Akif Ciftci Karin Scharmann Michael Stock Jean‐Yves Roignant Sebastian A. Leidel Yuri Motorin Raffael Schaffrath Roland Klassen Mark Helm 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(28):9666-9670
150.
Mironov YV Yarovoi SS Naumov DY Kozlova SG Ikorsky VN Kremer RK Simon A Fedorov VE 《The journal of physical chemistry. B》2005,109(50):23804-23807
The novel vanadium thiobromide, V4S9Br4, with a square-planar metal cluster core was synthesized and characterized by single-crystal X-ray diffraction, measurements of magnetic properties and the heat capacity, and DFT calculations of the electronic structure. At the room temperature, the compound displays paramagnetic properties with an independent spin on each V atom and with a weak exchange constant (J approximately 10 cm(-1)). The paramagnetic state is transformed into a low-spin state (AF-type ordering) at low temperatures. This change is accompanied by a heat-capacity anomaly. The observed magnetic and heat-capacity anomalies can be explained by the thermal excitation of electrons on the closely spaced molecular energy levels in the presence of the Jahn-Teller effect. 相似文献