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121.
Abrahamian E Fox PC Naerum L Christensen IT Thøgersen H Clark RD 《Journal of chemical information and computer sciences》2003,43(2):458-468
Pharmacophore triplets and quartets have been used by many groups in recent years, primarily as a tool for molecular diversity analysis. In most cases, slow processing speeds and the very large size of the bitsets generated have forced researchers to compromise in terms of how such multiplets were stored, manipulated, and compared, e.g., by using simple unions to represent multiplets for sets of molecules. Here we report using bitmaps in place of bitsets to reduce storage demands and to improve processing speed. Here, a bitset is taken to mean a fully enumerated string of zeros and ones, from which a compressed bitmap is obtained by replacing uniform blocks ("runs") of digits in the bitset with a pair of values identifying the content and length of the block (run-length encoding compression). High-resolution multiplets involving four features are enabled by using 64 bit executables to create and manipulate bitmaps, which "connect" to the 32 bit executables used for database access and feature identification via an extensible mark-up language (XML) data stream. The encoding system used supports simple pairs, triplets, and quartets; multiplets in which a privileged substructure is used as an anchor point; and augmented multiplets in which an additional vertex is added to represent a contingent feature such as a hydrogen bond extension point linked to a complementary feature (e.g., a donor or an acceptor atom) in a base pair or triplet. It can readily be extended to larger, more complex multiplets as well. Database searching is one particular potential application for this technology. Consensus bitmaps built up from active ligands identified in preliminary screening can be used to generate hypothesis bitmaps, a process which includes allowance for differential weighting to allow greater emphasis to be placed on bits arising from multiplets expected to be particularly discriminating. Such hypothesis bitmaps are shown to be useful queries for database searching, successfully retrieving active compounds across a range of structural classes from a corporate database. The current implementation allows multiconformer bitmaps to be obtained from pregenerated conformations or by random perturbation on-the-fly. The latter application involves random sampling of the full range of conformations not precluded by steric clashes, which limits the usefulness of classical fingerprint similarity measures. A new measure of similarity, The Stochastic Cosine, is introduced here to address this need. This new similarity measure uses the average number of bits common to independently drawn conformer sets to normalize the cosine coefficient. Its use frees the user from having to ensure strict comparability of starting conformations and having to use fixed torsional increments, thereby allowing fully flexible characterization of pharmacophoric patterns. 相似文献
122.
In this contribution, simple methods are presented for controlling a simulated moving bed (SMB) chromatographic process with standard PI (proportional integral) controllers. The first method represents a simple and model-free inferential control scheme which was motivated from common distillation column control. The SMB unit is equipped with UV detectors. The UV signals in the four separation zones of the unit are fixed by four corresponding PI controllers calculating the ratio of liquid and solid flow in the respective separation zone. In order to be able to adjust the product purity a second, model-based control scheme is proposed. It makes use of the nonlinear wave propagation phenomena in the apparatus. The controlled chromatographic unit is automatically working with minimum solvent consumption and maximum feed throughput--without any numerical optimization calculations. This control algorithm can therefore also be applied for fast optimization of SMB processes. 相似文献
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124.
Baryon rapidity loss in relativistic Au + Au collisions 总被引:4,自引:0,他引:4
Back BB Betts RR Chang J Chang WC Chi CY Chu YY Cumming JB Dunlop JC Eldredge W Fung SY Ganz R Garcia E Gillitzer A Heintzelman G Henning WF Hofman DJ Holzman B Kang JH Kim EJ Kim SY Kwon Y McLeod D Mignerey AC Moulson M Nanal V Ogilvie CA Pak R Ruangma A Russ DE Seto RK Stanskas PJ Stephans GS Wang HQ Wolfs FL Wuosmaa AH Xiang H Xu GH Yao HB Zou CM 《Physical review letters》2001,86(10):1970-1973
An excitation function of proton rapidity distributions for different centralities is reported from AGS Experiment E917 for Au+Au collisions at 6, 8, and 10.8 GeV/nucleon. The rapidity distributions from peripheral collisions have a valley at midrapidity which smoothly change to distributions that display a broad peak at midrapidity for central collisions. The mean rapidity loss increases with increasing beam energy, whereas the fraction of protons consistent with isotropic emission from a stationary source at midrapidity decreases with increasing beam energy. The data suggest that the stopping is substantially less than complete at these energies. 相似文献
125.
Reiter P Khoo TL Lauritsen T Lister CJ Seweryniak D Sonzogni AA Ahmad I Amzal N Bhattacharyya P Butler PA Carpenter MP Chewter AJ Cizewski JA Davids CN Ding KY Fotiades N Greene JP Greenlees PT Heinz A Henning WF Herzberg R Janssens RV Jones GD Kondev FG Korten W Leino M 《Physical review letters》2000,84(16):3542-3545
The entry distribution in angular momentum and excitation energy for the formation of 254No has been measured after the 208Pb(48Ca,2n) reaction at 215 and 219 MeV. This nucleus is populated up to spin 22Planck's over 2pi and excitation energy greater, similar6 MeV above the yrast line, with the half-maximum points of the energy distributions at approximately 5 MeV for spins between 12Planck's over 2pi and 22Planck's over 2pi. This suggests that the fission barrier is greater, similar5 MeV and that the shell-correction energy persists to high spin. 相似文献
126.
Robert Mildner Henning Menzel 《Journal of polymer science. Part A, Polymer chemistry》2013,51(18):3925-3931
Well‐defined pH‐responsive glycopolypeptides were prepared by polymer‐analogous aqueous amide coupling of d ‐glucosamine to poly(α,l ‐glutamic acid) (PGA) using the coupling agent 4‐(4,6‐dimethoxy‐1,3,5‐triazin‐2‐yl)‐4‐methylmorpholinium chloride (DMT‐MM) without any organic solvents, additives, or buffers. Degrees of substitution (DS) up to 80% can be achieved, and the DS is adjustable by the molar ratio of DMT‐MM to PGA repeating units. Successful glycosylation of both low MW and high MW PGA was confirmed by 1H NMR and FTIR spectroscopy as well as by an enhanced solubility at low pH. CD spectroscopy revealed that glycosylated PGAs with a DS up to 0.63 are able to undergo a pH‐responsive and reversible helix‐coil transition. However, for polymers with higher DS no transition occurs. A comparison with PGAs functionalized with monoethanolamine showed that the low helicity at high DS is not a steric effect due to the bulky sugar moieties, but a solvation effect. Preliminary turbidimetric tests with the lectin Concanavalin A indicate a biological activity of these glycosylated polypeptides. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2013 , 51, 3925–3931 相似文献
127.
128.
The thermal conversions of monoterpenes and monoterpenoids are an interesting field of research with respect to mechanistic, kinetic, and theoretical issues. Since the beginning of the 20th century, these reactions have attracted the interest of many research groups, and even today there are sufficient problems and questions to deal with. This review covers the thermal isomerization chemistry of pinanes, pinenes, carenes, and thujenes over the past 70 years. Categorization of these compounds into groups, each of them being represented by a small parent molecule (cyclobutane, vinylcyclobutane, vinylcyclopropane), allows systematization of multitude of publications. 相似文献
129.
130.
In this paper we continue the study of paired-domination in graphs introduced by Haynes and Slater (Networks 32 (1998), 199–206). A paired-dominating set of a graph G with no isolated vertex is a dominating set of vertices whose induced subgraph has a perfect matching. The paired-domination
number of G, denoted by γ
pr(G), is the minimum cardinality of a paired-dominating set of G. The graph G is paired-domination vertex critical if for every vertex v of G that is not adjacent to a vertex of degree one, γ
pr(G − v) < γ
pr(G). We characterize the connected graphs with minimum degree one that are paired-domination vertex critical and we obtain sharp
bounds on their maximum diameter. We provide an example which shows that the maximum diameter of a paired-domination vertex
critical graph is at least 3/2 (γ
pr(G) − 2). For γ
pr(G) ⩽ 8, we show that this lower bound is precisely the maximum diameter of a paired-domination vertex critical graph.
The first author was supported in part by the South African National Research Foundation and the University of KwaZulu-Natal,
the second author was supported by the Natural Sciences and Engineering Research Council of Canada. 相似文献