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1.
Riccardo Adami Ugo Boscain Valentina Franceschi Dario Prandi 《Annales de l'Institut Henri Poincaré (C) Analyse Non Linéaire》2021,38(4):1095-1113
In this paper we show that, for a sub-Laplacian Δ on a 3-dimensional manifold M, no point interaction centered at a point exists. When M is complete w.r.t. the associated sub-Riemannian structure, this means that Δ acting on is essentially self-adjoint in . A particular example is the standard sub-Laplacian on the Heisenberg group. This is in stark contrast with what happens in a Riemannian manifold N, whose associated Laplace-Beltrami operator acting on is never essentially self-adjoint in , if . We then apply this result to the Schrödinger evolution of a thin molecule, i.e., with a vanishing moment of inertia, rotating around its center of mass. 相似文献
2.
Guanidine‐Based Polymer Brushes Grafted onto Silica Nanoparticles as Efficient Artificial Phosphodiesterases 下载免费PDF全文
Claudia Savelli Riccardo Salvio 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(15):5856-5863
Polymer brushes grafted to the surface of silica nanoparticles were fabricated by atom‐transfer radical polymerization (ATRP) and investigated as catalysts in the cleavage of phosphodiesters. The surfaces of silica nanoparticles were functionalized with an ATRP initiator. Surface‐initiated ATRP reactions, in varying proportions, of a methacrylate moiety functionalized with a phenylguanidine moiety and an inert hydrophilic methacrylate species afforded hybrid nanoparticles that were characterized with potentiometric titrations, thermogravimetric analysis, and SEM. The activity of the hybrid nanoparticles was tested in the transesterification of the RNA model compound 2‐hydroxypropyl para‐nitrophenylphosphate (HPNP) and diribonucleoside monophosphates. A high catalytic efficiency and a remarkable effective molarity, thus overcoming the effective molarities previously observed for comparable systems, indicate the existence of an effective cooperation of the guanidine/guanidinium units and a high level of preorganization in the nanostructure. The investigated system also exhibits a marked and unprecedented selectivity for the diribonucleoside sequence CpA. The results presented open up the way for a novel and straightforward strategy for the preparation of supramolecular catalysts. 相似文献
3.
Putative identification of new p‐coumaroyl glycoside flavonoids in grape by ultra‐high performance liquid chromatography/high‐resolution mass spectrometry 下载免费PDF全文
4.
A Quantitative Model for Alkane Nucleophilicity Based on C−H Bond Structural/Topological Descriptors
5.
Dr. Anna Notaro Marta Jakubaszek Severin Koch Dr. Riccardo Rubbiani Dr. Orsolya Dömötör Dr. Éva A. Enyedy Mazzarine Dotou Dr. Fethi Bedioui Mickaël Tharaud Dr. Bruno Goud PD Dr. Stefano Ferrari Prof. Dr. Enzo Alessio Dr. Gilles Gasser 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(22):4997-5009
Cancer is one of the main causes of death worldwide. Chemotherapy, despite its severe side effects, is to date one of the leading strategies against cancer. Metal-based drugs present several potential advantages when compared to organic compounds and they have gained trust from the scientific community after the approval on the market of the drug cisplatin. Recently, we reported the ruthenium complex ([Ru(DIP)2(sq)](PF6) (where DIP is 4,7-diphenyl-1,10-phenantroline and sq is semiquinonate) with a remarkable potential as chemotherapeutic agent against cancer, both in vitro and in vivo. In this work, we analyse a structurally similar compound, namely [Ru(DIP)2(mal)](PF6), carrying the flavour-enhancing agent approved by the FDA, maltol (mal). To possess an FDA approved ligand is crucial for a complex, whose mechanism of action might include ligand exchange. Herein, we describe the synthesis and characterisation of [Ru(DIP)2(mal)](PF6), its stability in solutions and under conditions that resemble the physiological ones, and its in-depth biological investigation. Cytotoxicity tests on different cell lines in 2D model and on HeLa MultiCellular Tumour Spheroids (MCTS) demonstrated that our compound has higher activity than cisplatin, inspiring further tests. [Ru(DIP)2(mal)](PF6) was efficiently internalised by HeLa cells through a passive transport mechanism and severely affected the mitochondrial metabolism. 相似文献
6.
Philippe Schwaller Riccardo Petraglia Valerio Zullo Vishnu H. Nair Rico Andreas Haeuselmann Riccardo Pisoni Costas Bekas Anna Iuliano Teodoro Laino 《Chemical science》2020,11(12):3316
We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts for each retrosynthetic step. We introduce four metrics (coverage, class diversity, round-trip accuracy and Jensen–Shannon divergence) to evaluate the single-step retrosynthetic models, using the forward prediction and a reaction classification model always based on the transformer architecture. The hypergraph is constructed on the fly, and the nodes are filtered and further expanded based on a Bayesian-like probability. We critically assessed the end-to-end framework with several retrosynthesis examples from literature and academic exams. Overall, the frameworks have an excellent performance with few weaknesses related to the training data. The use of the introduced metrics opens up the possibility to optimize entire retrosynthetic frameworks by focusing on the performance of the single-step model only.We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. 相似文献
7.
Marco Carboni Dr. Andrea Giacomo Marrani Dr. Riccardo Spezia Dr. Sergio Brutti 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(48):17188-17203
The reaction thermodynamics of the 1,2‐dimethoxyethane (DME), a model solvent molecule commonly used in electrolytes for Li?O2 rechargeable batteries, has been studied by first‐principles methods to predict its degradation processes in highly oxidizing environments. In particular, the reactivity of DME towards the superoxide anion O2? in oxygen‐poor or oxygen‐rich environments is studied by density functional calculations. Solvation effects are considered by employing a self‐consistent reaction field in a continuum solvation model. The degradation of DME occurs through competitive thermodynamically driven reaction paths that end with the formation of partially oxidized final products such as formaldehyde and methoxyethene in oxygen‐poor environments and methyl oxalate, methyl formate, 1‐formate methyl acetate, methoxy ethanoic methanoic anhydride, and ethylene glycol diformate in oxygen‐rich environments. This chemical reactivity indirectly behaves as an electroactive parasitic process and therefore wastes part of the charge exchanged in Li?O2 cells upon discharge. This study is the first complete rationale to be reported about the degradation chemistry of DME due to direct interaction with O2?/O2 molecules. These findings pave the way for a rational development of new solvent molecules for Li?O2 electrolytes. 相似文献
8.
Norberto Manfredi Alberto Bianchi Valerio Causin Riccardo Ruffo Roberto Simonutti Alessandro Abbotto 《Journal of polymer science. Part A, Polymer chemistry》2014,52(5):719-727
The first use of PSn‐b‐PEOm‐b‐PSn block copolymers (PS = polystyrene, PEO = poly(ethylene oxide)) as solid hosts for iodine/iodide electrolytes in dye‐sensitized solar cells (DSSCs) is described. Using the benchmark photosensitizer N719, DSSC based on the quasi solid‐state electrolytes afforded efficiencies up to 6.7%, to be compared with an efficiency of 7.3% obtained in similar conditions with a conventional iodine/iodide liquid electrolyte. By varying the PS:PEO relative volume ratio in the block copolymers different properties and morphologies were obtained. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 719–727 相似文献
9.
10.
Massimiliano Berti Riccardo Montalto 《Journal of Fixed Point Theory and Applications》2017,19(1):129-156
We present the result and the ideas of the recent paper (Berti and Montalto, Quasi-periodic standing wave solutions of gravity-capillary water waves, http://arxiv.org/abs/1602.02411, 2016) concerning the existence of Cantor families of small-amplitude time quasi-periodic standing wave solutions (i.e. periodic and even in the space variable x) of a 2-dimensional ocean, with infinite depth, in irrotational regime, under the action of gravity and surface tension at the free boundary. These quasi-periodic solutions are linearly stable. 相似文献