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921.
Using coupled-cluster approach full six-dimensional analytic potential energy surfaces for two cyclic SiC(3) isomers [C-C transannular bond (I) and Si-C transannular bond (II)] have been generated and used to calculate anharmonic vibrational wave functions. Several strong low-lying anharmonic resonances have been found. In both isomers already some of the fundamental transitions cannot be described within the harmonic approximation. Adiabatic electron affinities and ionization energies have been calculated as well. The Franck-Condon factors for the photodetachment processes c-SiC(3) (-)(I)-->c-SiC(3)(I) and c-SiC(3) (-)(II)-->c-SiC(3)(II) are reported. 相似文献
922.
Aflatoxin M1 determination in cheese by liquid chromatography-tandem mass spectrometry 总被引:1,自引:0,他引:1
Cavaliere C Foglia P Guarino C Marzioni F Nazzari M Samperi R Laganà A 《Journal of chromatography. A》2006,1135(2):135-141
A new method for determining aflatoxin M1 (AFM1) in cheese by liquid chromatography-tandem mass spectrometry has been developed. Two methodologies were compared for sample extraction. The first one involves sample extraction with dichloromethane for hard, aged cheese or acetone for fresh cheese and includes a preliminary matrix solid-phase dispersion-extraction step before solid-phase extraction (SPE) clean-up by a Carbograph-4 cartridge. The second method uses a water/methanol solution (90:10, v/v) extraction at 150 degrees C before clean-up. The average recoveries of AFM1 from samples spiked at levels of 0.25-0.45 microg/kg, were 81-92% and the precision (RSD) ranged from 3 to 7% with the first method, whilst the average recoveries were 79-84%, and RSD ranged from 7 to 15% for the second method. Due to different matrix effect, the quantification limits were 0.019-0.025 microg/kg in the first case and 0.048-0.143 microg/kg in the second one, depending on cheese typology. 相似文献
923.
Vanessa R. Landaeta Maurizio Peruzzini Verónica Herrera Roberto A. Sánchez-Delgado Andrés E. Goeta 《Journal of organometallic chemistry》2006,691(5):1039-1050
New rhodium and iridium complexes, with the formula [MCl(PBz3)(cod)] [M = Rh (1), Ir (2)] and [M(PBz3)2(cod)]PF6 [M = Rh (3), Ir (4)] (cod = 1,5-cyclooctadiene), stabilized by the tribenzylphosphine ligand (PBz3) were synthesized and characterized by elemental analysis and spectroscopic methods. The molecular structures of 1 and 2 were determined by single-crystal X-ray diffraction. The addition of pyridine to a methanol solution of 1or 2, followed by metathetical reaction with NH4PF6, gave the corresponding derivatives [M(py)(PBz3)(cod)]PF6 [M = Rh (5), Ir (6)]. At room temperature in CHCl3 solution, 4 converted spontaneously to the ortho-metallated complex [IrH(PBz3)(cod){η2-P,C-(C6H4CH2)PBz2}]PF6 (7) as a mixture of cis/trans isomers via intramolecular C-H activation of a benzylic phenyl ring. The reaction of 3 or 4 with hydrogen in coordinating solvents gave the dihydrido bis(solvento) derivative [M(H)2(S)2(PBz3)2]PF6 (M = Rh, Ir; S = acetone, acetonitrile, THF), that transformed into the corresponding dicarbonyls [M(H)2(CO)2(PBz3)2]PF6 by treatment with CO. Analogous cis-dihydrido complexes [M(H)2(THF)2(py)(PBz3)2]PF6 (M = Rh, Ir) were observed by reaction of the py derivatives 5 and 6 with H2. 相似文献
924.
Gennari M Lanfranchi M Marchiò L Pellinghelli MA Tegoni M Cammi R 《Inorganic chemistry》2006,45(8):3456-3466
Complexes [PPh3Cu(Tr(Mes,Me))] (1), [PPh3Cu(Tr(Me,o-Py))] (2), and [PPh3Cu(Br(Mes)pz(o-Py))] (3) (Tr(Mes,Me) = hydrotris[1,4-dihydro-3-methyl-4-mesityl-5-thioxo-1,2,4-triazolyl]borate; Tr(Me,o-Py) = hydrotris[1,4-dihydro-4-methyl-3-(2-pyridyl)-5-thioxo-1,2,4-triazolyl]borate; Br(Mes)pz(o-Py) = hydro[bis(thioxotriazolyl)-3-(2-pyridyl)pyrazolyl]borate; PPh3 = triphenylphosphine) were synthesized by the reaction of dinuclear complexes [Cu(Tr(Mes,Me))]2, [Cu(Tr(Me,o-Py))]2, [Cu(Br(Mes)pz(o-Py))]2, and PPh3. 1-3 were characterized by 1H, 13C, and 31P NMR spectroscopy and ESI-mass spectrometry. Crystal structure analyses were performed for 1 and 2. Both complexes crystallize in the triclinic P space group with the metal in a slightly distorted tetrahedral geometry (S3P coordination) bound by a kappa3-S3 ligand and a PPh3 molecule. The solution molecular structures were investigated by means of variable-temperature (210-310 K, CDCl3, 1-2; 200-310 K, CD2Cl2, 3) and NOESY NMR spectroscopy. The solution structures of 1-2 are in accordance with the X-ray structures, and the complexes do not exhibit fluxional behavior. On the other hand, 3 is subject to an equilibrium between two species with a coalescing temperature of approximately 260 K. DFT geometry optimizations suggest that the major species of 3 consists of the Br(Mes)pz(o-Py) ligand bound to Cu(I) in the kappa3-S2H fashion with two C=S groups and a [Cu...H-B] interaction. A PPh3 completes the copper coordination (S2HP coordination). The complex [TuCu(Tr(Mes,Me))] (4) (Tu = thiourea) was crystallized using an excess of Tu with respect to [Cu(Tr(Me,2-Py))]2 (approximately a 6:1 ratio). The metal adopts a distorted tetrahedral geometry with an overall S3H coordination determined by the bound kappa3-S2H ligand (two C=S groups and a [B-H...Cu] interaction) and by a Tu. The reactivity of dinuclear complexes [Cu(Tr(Mes,Me))]2, [Cu(Tr(Me,o-Py))]2, and [Cu(Br(Mes)pz(o-Py))]2 with monodentate ligands was investigated by means of NMR titrations with PPh3, Tu. and pyridine (Py), and formation constants for the adducts [DCu(L)] (D = monodentate donor, L = tripodal ligand) were determined. 相似文献
925.
Aparicio D Attanasi OA Filippone P Ignacio R Lillini S Mantellini F Palacios F de Los Santos JM 《The Journal of organic chemistry》2006,71(16):5897-5905
The preparation of tetrahydropyrazines, dihydropyrazines, pyrazines, piperazinones, and quinoxalines by 1,4-addition of 1,2-diamines to 1,2-diaza-1,3-butadienes bearing carboxylate, carboxamide, or phosphorylated groups at the terminal carbon and subsequent internal heterocyclization is described. The solvent-free reaction of carboxylated 1,2-diaza-1,3-butadienes with the same reagents affords piperazinones, while phosphorylated 1,2-diaza-1,3-butadienes yield phosphorylated pyrazines. The solid-phase reaction of polymer-bound 1,2-diaza-1,3-butadienes with 1,2-diamines produces pyrazines. 相似文献
926.
Thi TD Pomponio R Gotti R Saevels J Van Hove B Van Ael W Matthijs N Vander Heyden Y Djan'geing'a RM Chiap P Hubert P Crommen J Fabre H Dehouck P Hoogmartens J Van Schepdael A 《Electrophoresis》2006,27(12):2317-2329
A CE method for metacycline (MTC) determination was investigated in an inter-laboratory experiment. Many problems were encountered in this study, most of which were related to the transfer of the method to different CE equipment. The reported problems could be classified into different categories: problems related to the precision, to the parameters in the protocol, and to the MTC peak shape. As the peak shape problem was partially responsible for the poor precision, a new CE method was developed in order to obtain a good MTC peak shape on all equipment. The precision of this new method for MTC determination was examined in an intermediate precision study, where the influence of the factors "time" and "equipment" was investigated. Although the new method could be transferred to different instruments, the precision remained poor mainly due to the contributions of the between-replicate and the between-injection variances. 相似文献
927.
Sebastiano Carpi Robin Hillier Yasuyuki Kawahigashi Roberto Longo 《Communications in Mathematical Physics》2010,295(1):71-97
We construct infinite dimensional spectral triples associated with representations of the super-Virasoro algebra. In particular
the irreducible, unitary positive energy representation of the Ramond algebra with central charge c and minimal lowest weight h = c/24 is graded and gives rise to a net of even θ-summable spectral triples with non-zero Fredholm index. The irreducible unitary positive energy representations of the Neveu-Schwarz
algebra give rise to nets of even θ-summable generalised spectral triples where there is no Dirac operator but only a superderivation. 相似文献
928.
Simone Chicco Alessandro Chiesa Giuseppe Allodi Elena Garlatti Matteo Atzori Lorenzo Sorace Roberto De Renzi Roberta Sessoli Stefano Carretta 《Chemical science》2021,12(36):12046
We show that [VO(TPP)] (vanadyl tetraphenylporphyrinate) is a promising system to implement quantum computation algorithms based on encoding information in multi-level (qudit) units. Indeed, it embeds a nuclear spin 7/2 coupled to an electronic spin 1/2 by hyperfine interaction. This qubit–qudit unit can be exploited to implement quantum error correction and quantum simulation algorithms. Through a combined theoretical and broadband nuclear magnetic resonance study, we demonstrate that the elementary operations of such algorithms can be efficiently implemented on the nuclear spin qudit. Manipulation of the nuclear qudit can be achieved by resonant radio-frequency pulses, thanks to the remarkably long coherence times and the effective quadrupolar coupling induced by the strong hyperfine interaction. This approach may open new perspectives for developing new molecular qubit–qudit systems.By a combined theoretical and broadband nuclear magnetic resonance study, we show that [VOTPP] is a coupled electronic qubit-nuclear qudit system suitable to implement qudit-based quantum error correction and quantum simulation algorithms. 相似文献
929.
Roberto Bonciani Alessandro Broggio Leandro Cieri Andrea Ferroglia 《The European Physical Journal C - Particles and Fields》2018,78(8):674
We evaluate analytically the master integrals for double real radiation emission in the \(b \rightarrow u W^*\) decay, where b and u are a massive and massless quark, respectively, while \(W^{*}\) is an off-shell charged weak boson. Since the W boson can subsequently decay in a lepton anti-neutrino pair, the results of the present paper constitute a further step toward a fully analytic computation of differential distributions for the semileptonic decay of a b quark at NNLO in QCD. The latter partonic process plays a crucial role in the study of inclusive semileptonic charmless decays of B mesons. Our results are expressed in terms of multiple polylogarithms of maximum weight four. 相似文献
930.
Julián I. Peña Rosselló Horacio S. Wio Roberto R. Deza Peter Hänggi 《The European Physical Journal B - Condensed Matter and Complex Systems》2017,90(2):34
The performance of a ring of linearly coupled, monostable nonlinear oscillators is optimized towards its goal of acting as energy harvester – through piezoelectric transduction – of mesoscopic fluctuations, which are modeled as Ornstein-Uhlenbeck noises. For a single oscillator, the maximum output voltage and overall efficiency are attained for a soft piecewise-linear potential (providing a weak attractive constant force) but they are still fairly large for a harmonic potential. When several harmonic springs are linearly and bidirectionally coupled to form a ring, it is found that counter-phase coupling can largely improve the performance while in-phase coupling worsens it. Moreover, it turns out that few (two or three) coupled units perform better than more. 相似文献