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61.
Aleksandra Bocian Adam Gorczyski Dawid Marcinkowski Grzegorz Dutkiewicz Violetta Patroniak Maciej Kubicki 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(4):367-374
The intermolecular interactions in the structures of a series of Schiff base ligands have been thoroughly studied. These ligands can be obtained in different forms, namely, as the free base 2‐[(2E)‐2‐(1H‐imidazol‐4‐ylmethylidene)‐1‐methylhydrazinyl]pyridine, C10H11N5, 1 , the hydrates 2‐[(2E)‐2‐(1H‐imidazol‐2‐ylmethylidene)‐1‐methylhydrazinyl]‐1H‐benzimidazole monohydrate, C12H12N6·H2O, 2 , and 2‐{(2E)‐1‐methyl‐2‐[(1‐methyl‐1H‐imidazol‐2‐yl)methylidene]hydrazinyl}‐1H‐benzimidazole 1.25‐hydrate, C13H14N6·1.25H2O, 3 , the monocationic hydrate 5‐{(1E)‐[2‐(1H‐1,3‐benzodiazol‐2‐yl)‐2‐methylhydrazinylidene]methyl}‐1H‐imidazol‐3‐ium trifluoromethanesulfonate monohydrate, C12H13N6+·CF3O3S?·H2O, 5 , and the dicationic 2‐{(2E)‐1‐methyl‐2‐[(1H‐imidazol‐3‐ium‐2‐yl)methylidene]hydrazinyl}pyridinium bis(trifluoromethanesulfonate), C10H13N52+·2CF3O3S?, 6 . The connection between the forms and the preferred intermolecular interactions is described and further studied by means of the calculation of the interaction energies between the neutral and charged components of the crystal structures. These studies show that, in general, the most important contribution to the stabilization energy of the crystal is provided by π–π interactions, especially between charged ligands, while the details of the crystal architecture are influenced by directional interactions, especially relatively strong hydrogen bonds. In one of the structures, a very interesting example of the nontypical F…O interaction was found and its length, 2.859 (2) Å, is one of the shortest ever reported. 相似文献
62.
Jójárt B Kiss R Viskolcz B Keseru GM 《Journal of chemical information and modeling》2008,48(6):1199-1210
Molecular dynamics (MD) simulations in a membrane-embedded environment were carried out on the homology model of the human histamine H4 receptor (hH4R) alone and in complex with its endogenous activator histamine and with the first reported selective hH4R antagonist JNJ7777120. During the simulation of the histamine-hH4R complex, considerable changes occurred in the hH4R structure as well as in the interaction pattern of histamine at the binding site. These changes are in agreement with experimental data published on GPCR activation. In particular, the intracellular side of TM helix VI moved significantly away from TM helices III and VII. Moreover, histamine formed an interaction with Asn147 (4.57) that was previously proved to be important in hH4R activation. Results of the MD simulations of the native hH4R and the JNJ7777120-hH4R complex suggest that these models represent an inactive conformation of hH4R. MD simulation in the presence of JNJ7777120 resulted in the movement of the intracellular side of TM helix VI in the direction of TM helix III. Snapshots of the simulations may serve as functionally relevant models in the development of novel hH4R ligands in the future. 相似文献
63.
The interplay of physical and chemical processes in the heterogeneous catalytic synthesis of methanol on the ZnO(0001) surface with oxygen vacancies is expected to give rise to a complex free energy landscape. A manifold of intermediate species and reaction pathways has been proposed over the years for the reduction of CO on this catalyst at high temperature and pressure conditions as required in the industrial process. In the present study, the underlying complex reaction network from CO to methanol is generated in the first place by using ab initio metadynamics for computational heterogeneous catalysis. After having "synthesized" the previously discussed intermediates in addition to finding novel species, mechanistic insights into this network of surface chemical reactions are obtained based on exploring the global free energy landscape, which is refined by investigating individual reaction pathways. Furthermore, the impact of homolytic adsorption and desorption of hydrogen at the required reducing gas phase conditions is probed by studying such processes using different charge states of the F-center. 相似文献
64.
Dr. Gert Kiss Dr. Nihan Çelebi‐Ölçüm Dr. Rocco Moretti Prof. Dr. David Baker Prof. Dr. Dr. K. N. Houk 《Angewandte Chemie (International ed. in English)》2013,52(22):5700-5725
Recent developments in computational chemistry and biology have come together in the “inside‐out” approach to enzyme engineering. Proteins have been designed to catalyze reactions not previously accelerated in nature. Some of these proteins fold and act as catalysts, but the success rate is still low. The achievements and limitations of the current technology are highlighted and contrasted to other protein engineering techniques. On its own, computational “inside‐out” design can lead to the production of catalytically active and selective proteins, but their kinetic performances fall short of natural enzymes. When combined with directed evolution, molecular dynamics simulations, and crowd‐sourced structure‐prediction approaches, however, computational designs can be significantly improved in terms of binding, turnover, and thermal stability. 相似文献
65.
Salmoun M Braekman JC Ranarivelo Y Rasamoelisendra R Ralambomanana D Dewelle J Darro F Kiss R 《Natural product research》2007,21(2):111-120
Four calamenene sequiterpenes, (+)-(7R,10S)-15-hydroxycalamenene (3), (+)-(7R,10S)-2,15-dihydroxycalamenene (4), (+)-(7R,10S)-2-hydroxy-15-calamenal (5), (+)-(7R,10S)-15-calamenal (6), along with the amorphane sesquiterpene (+)-(1S,6R,7R,10S)-1-hydroxy-3-oxo-amorph-4-ene (16), have been isolated from the Madagascan shrub Tarenna madagascariensis (Rubiaceae) and their structures determined by spectroscopic methods and chemical correlations. Furthermore, five known related sesquiterpenes [(+)-(7R,10S)-2-hydroxycalamenene (1), (+)-(7R,10S)-3-hydroxycalamenene (2), (-)-alpha-cadinol (13), cadinenal (14), 6-epicadinenal (15)], and three known lignans [(-)-hinokinin, (-)-dihydrocubebin, (-)-cubebin] were also isolated from the same plant. This is the first report of compounds 3, 4, 5, 6, and 16 from a natural source. 相似文献
66.
Comparison
of the fragility index of different eudragit polymers determined by activation
enthalpies
Gabriella Csóka A. Gelencsér Dorottya Kiss Eszter Pásztor I. Klebovich Romána Zelkó 《Journal of Thermal Analysis and Calorimetry》2007,87(2):469-473
The present study aimed to apply fragility
index (m) of polymers in the determination
of the optimal amount of plasticizer in polymer films. The fragility index
of different Eudragit polymers (RS, RL, EPO) was assessed by differential
scanning calorimerty (DSC), applying the Arrhenius connection (logq–1/T
g).
The fragility of Eudragit EPO films proved to be the highest, while in the
case of RS and RL, the increase of the alkyl-chain length caused the increase
of fragility. Studying the effect of plasticizer (triethyl citrate, TEC) on
the m value of Eudragit RL and RS films,
a near linear reduction of the fragility index could be observed between 5–30%
TEC concentration, but above 30%, this value leveled out to constant. 相似文献
67.
68.
Radoslav D. Mii Radmila P. Marinkovi-Neduin Zoltán Schay István Nagy Jelena S. Kiurski Ern E. Kiss 《Reaction Kinetics and Catalysis Letters》2007,91(1):85-92
Investigations of a commercial NiMo/Al2O3 hydrodesulfurization (HDS) catalyst are directed towards optimization of the activation procedure of HDS catalyst concerning
active phase formation and thermal stability. Structural and textural data obtained with XRD, IR-FTIR, XPS and LTNA reveal
that the optimal temperature for the formation of active species on the catalyst surface and an appropriate pore structure
is 300°C. 相似文献
69.
István Szilágyi László. Horváth Imre Labádi Klara Hernadi István Pálinkó Tamás Kiss 《Central European Journal of Chemistry》2006,4(1):118-134
An imidazolate-bridged copper(II)-zinc(II) complex (Cu(II)-diethylenetriamino-μ-imidazolato-Zn(II)-tris(2-aminoethyl)amine perchlorate (denoted as “Cu,Zn complex”) and a simple copper(II) complex (Cu(II)-tris(2-aminoethyl)
amine chloride (“Cu-tren”) were prepared and immobilised on silica gel (by hydrogen or covalent bonds) and montmorillonite
(by ion exchange). The immobilised substances were characterised by FT-IR spectroscopy and their thermal characteristics were
also studied. The obtained materials were tested in two probe reactions: catalytic oxidation of 3,5-di-tert-butyl catechol (DTBC) (catecholase activity) and the decomposition of hydrogen peroxide (catalase activity). It was found
that the catecholase activity of the Cu,Zn complex increased considerably upon immobilization on silica gel via hydrogen bonds and intercalation by ion exchange among the layers of montmorillonite. The imidazolate-bridged copper(II)-zinc(II)
complex and its immobilised versions were inactive in hydrogen peroxide decomposition. The Cu(II)-tris(2-aminoethyl)amine
chloride complex displayed good catalase activity; however, immobilisation could not improve it. 相似文献
70.
Assignment of Saharan dust sources to episodes in Hungarian atmosphere by PIXE and TOMS observations
E. Koltay I. Borbély-Kiss Zs. Kertész Á. Z. Kiss Gy. Szabó 《Journal of Radioanalytical and Nuclear Chemistry》2006,267(2):449-459
Summary Thirty-seven episodes of dust intrusion were observed between February 12, 1991 and August 31, 2000 in the Hungarian atmosphere
and found to be of Saharan origin. They have been assigned to typical source areas in Northern Africa selected by systematic
investigations related to the Mediterranean Basin. Elemental concentrations and regional signatures deduced from PIXE analysis,
total suspended particle mass, and black carbon mass have been measured on dust samples collected in Debrecen, Hungary. These
data combined with Aerosol Index data, and dust plume axes obtained from TOMS data from NASA satellites were used for assigning
the most probable source areas of the dust transported to the sampling site. Our data and conclusions are in accordance with
other published investigations on the predominant role of Saharan dust emission in building up the aerosol load of the global
atmosphere. 相似文献