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41.
Mateusz Drach Jolanta Narkiewicz-Micha?ek Marta Szymula 《Applied Surface Science》2010,256(17):5444-5448
Propyl gallate (PG) adsolubilisation in the cationic, anionic and nonionic surfactant micelles formed in the bulk solution and at the silica/solution interface has been investigated. It was found that in the absence of surfactant, propyl gallate does not adsorb on the silica surface from aqueous solution. However, in the presence of hexyltrimethylammonium bromide (CTAB), its uptake by silica significantly increases. Alumina is quite an effective adsorbent for SDS and propyl gallate and does not adsorb nonionic TX-100. The addition of PG promotes adsorption of SDS and TX-100. 相似文献
42.
Dorota Prukala Igor Khmelinskii Jacek Koput Mateusz Gierszewski Tomasz Pędziński Marek Sikorski 《Photochemistry and photobiology》2014,90(5):972-988
The photophysical properties of 5‐deazaalloxazine and 1,3‐dimethyl‐5‐deazaalloxazine were studied in different solvents. These compounds have higher values of fluorescence quantum yields and longer fluorescence lifetimes, compared to those obtained for their alloxazine analogs. Electronic structure and S0–Si transitions were investigated using the ab initio methods [MP2, CIS(D), EOM‐CCSD] with the correlation‐consistent basis sets. Also the time‐dependent density functional theory (TD‐DFT) has been employed. The lowest singlet excited states of 5‐deazaalloxazine and 1,3‐dimethyl‐5‐deazaalloxazine are predicted to have the π, π* character, whereas similar alloxazines have two close‐lying π, π* and n, π* transitions. Experimental steady‐state and time‐resolved spectral studies indicate formation of an isoalloxazinic excited state via excited‐state double‐proton transfer (ESDPT) catalyzed by an acetic acid molecule that forms a hydrogen bond complex with the 5‐deazaalloxazine molecule. Solvatochromism of both 5‐deazaalloxazine and its 1,3‐dimethyl substituted derivative was analyzed using the Kamlet–Taft scale and four‐parameter Catalán solvent scale. The most significant result of our studies is that the both scales show a strong influence of solvent acidity (hydrogen bond donating ability) on the emission properties of these compounds, indicating the importance of intermolecular solute–solvent hydrogen‐bonding interactions in their excited state. 相似文献
43.
Mateusz Maciejewski Paul N. Barlow Nico Tjandra 《Journal of computational chemistry》2014,35(7):518-525
In this study, we examine the feasibility and limitations of describing the motional behavior of three‐domain proteins in which the domains are linearly connected. In addition to attempting the determination of the internal and overall reorientational correlation times, we investigate the existence of correlations in the motions between the three domains. Since in linearly arranged three‐domain proteins, there are typically no experimental data that can directly report on motional correlation between the first and the third domain, we address this question by dynamics simulations. Two limiting cases occur: (1) for weak repulsive potentials and (2) when strong repulsive potentials are applied between sequential domains. The motions of the terminal domains become correlated in the case of strong interdomain repulsive potentials when these potentials do not allow the angle between the sequential domains to be smaller than about 60°. Using the model‐free (MF) and extended MF formalisms of Lipari and Szabo, we find that the motional behavior can be separated into two components; the first component represents the concerted overall motion of the three domains, and the second describes the independent component of the motion of each individual domain. We find that this division of the motional behavior of the protein is maintained only when their timescales are distinct and can be made when the angles between sequential domains remain between 60° and 160°. In this work, we identify and quantify interdomain motional correlations. © 2013 Wiley Periodicals, Inc. 相似文献
44.
Justyna Doroszuk;Mateusz Musiejuk;Łukasz Ponikiewski;Dariusz Witt; 《European journal of organic chemistry》2018,2018(45):6333-6337
We have developed an efficient and convenient regio- and stereoselective reduction of the alkynyl sulfides with pinacolborane in the presence of copper(I) chloride to produce (Z)-alkenyl sulfides in good and very good yields. The functionalized alkynyl sulfides are readily available based on the reaction of lithium acetylides with thiotosylates under mild conditions. 相似文献
45.
46.
Benjamin P. Burton-Pye;Mateusz Dembowski;Wayne W. Lukens;Anthony Cruz;Alrasheed Althour;Gustavo E. Lopez;Ramsey Salcedo;Colleen M. B. Gallagher;Donna McGregor;Lynn C. Francesconi; 《欧洲无机化学杂志》2019,2019(45):4826-4834
Technetium-99, a prevalent by-product of the nuclear fuel cycle, is a transition metal with 9 accessible oxidation states and a half-life of 2.1 × 105 years. 99TcVII has been found in the environment surrounding National Lab sites and fuel reprocessing centers, and its separation and long-term storage is complicated by its extensive redox chemistry. In our prior work we have reported the synthesis and reduction of TcVO to TcIVO in α1- and α2-Wells–Dawson P2W17O6110– polyoxometalates and reported on the polyoxometalate features that promote reduction and stabilization. In this work we report on the oxidation state stabilization of TcVO, TcVIO and TcVIN within the α-Keggin PW11O397– polyoxometalate. Both Density Functional Theory and experimental results show that Tc in TBA4[TcVIN-PW11O39] can be reduced to TcV, but any subsequent electrons reduce the tungsten framework of the polyoxometalate. TBA4[TcVO-PW11O39] however, can be theoretically reduced down to TcI before reduction of the polyoxometalate occurs. 相似文献
47.
Stratified materials are of great importance for many branches of modern industry, e.g. electronics or optics and for biomedical applications. Examination of chemical composition of individual layers and determination of their thickness helps to get information on their properties and function. A confocal 3D micro X‐ray fluorescence (3D µXRF) spectroscopy is an analytical method giving the possibility to investigate 3D distribution of chemical elements in a sample with spatial resolution in the micrometer regime in a non‐destructive way. Thin foils of Ti, Cu and Au, a bulk sample of Cu and a three‐layered sandwich sample, made of two thin Fe/Ni alloy foils, separated by polypropylene, were used as test samples. A Monte Carlo (MC) simulation code for the determination of elemental concentrations and thickness of individual layers in stratified materials with the use of confocal 3D µXRF spectroscopy was developed. The X‐ray intensity profiles versus the depth below surface, obtained from 3D µXRF experiments, MC simulation and an analytical approach were compared. Correlation coefficients between experimental versus simulated, and experimental versus analytical model X‐ray profiles were calculated. The correlation coefficients were comparable for both methods and exceeded 99%. The experimental X‐ray intensity profiles were deconvoluted with iterative MC simulation and by using analytical expression. The MC method produced slightly more accurate elemental concentrations and thickness of successive layers as compared to the results of the analytical approach. This MC code is a robust tool for simulation of scanning confocal 3D µXRF experiments on stratified materials and for quantitative interpretation of experimental results. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
48.
Model of s‐wave and d‐wave superconductivity in a singular Fermi liquid with a divergent scattering amplitude for particles with the same quasi‐momenta and opposite spins is formulated and presented with regard to a narrow, nearly half‐filled conduction band. The ground state and other eigenstates for the superconducting phase are found. Thermodynamic functions are obtained by the use of the Bogolubov method. The gap equation along with the equation for the chemical potential is derived in a general form and solved in a self‐consistent manner for s‐wave pairing. Above a certain temperature there are two solutions of the gap equation, however only for the greater one the superconducting phase remains stable. It is shown that the system undergoes a first‐order phase transition between the superconducting and the normal phase. The critical temperature and the heat of the transition are found. The temperature dependence of the entropy and the specific heat of the system is also presented. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
49.
It is proven that there exist some universal relations between the energy gap and the differences of the thermodynamic potential, entropy, specific heat and critical magnetic field for many two‐ and three‐dimensional models of superconductivity with spin‐singlet Cooper pairs forming s or d or g etc. states. The obtained formulae make it possible to derive thermodynamic functions and, in particular, the superconducting specific heat and the critical magnetic induction in the whole temperature range 0 ≤ T ≤ Tc employing the form of Δ(T) only. The inverse formula allowing us to find Δ(T), when the temperature dependence of the specific heat difference is known, is also presented. The results are referred to some obtained within the McMillan formalism, and some remarks on the application of the present formulae to the t–J model are given. 相似文献
50.
We present a routine for calculating and producing customized/parametric femtosecond laser pulses for investigating molecular processes involving the polarization. It is applied on the ionization of NaK molecules by feedback-loop optimization using the recently introduced double-pass "serial setup" that is capable of phase, amplitude, and polarization modulation. The temporal subpulse encoding uses the parameters distance, intensity, zero order spectral phase, and polarization state. 相似文献