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1.
Renny Mathew Karolina A. Uchman Lydia Gkoura Chris J. Pickard Maria Baias 《Magnetic resonance in chemistry : MRC》2020,58(11):1018-1025
A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs. 相似文献
2.
Russian Chemical Bulletin - The discovery and studies of chemistry of dichlorocarbene and other electron deficient carbenes are discussed. 相似文献
3.
4.
Karolina Kula Agnieszka Kcka-Zych Agnieszka apczuk-Krygier Zbigniew Wzorek Anna K. Nowak Radomir Jasiski 《Molecules (Basel, Switzerland)》2021,26(5)
The present paper is a continuation of comprehensive study regarding to synthesis and properties of pyrazoles and their derivatives. In its framework an experimental and theoretical studies of thermal decomposition of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline were performed. It was found, that the decompositions of the mentioned pyrazoline system in the solution and at the melted state proceed via completely different molecular mechanisms. These mechanisms have been explained in the framework of the Molecular Electron Density Theory (MEDT) with the computational level of B3LYP/6-31G(d). A Bonding Evolution Theory (BET) examination of dehydrochlorination of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline permits elucidation of the molecular mechanism. It was found, that on the contrary for most known HCl extrusion processes in solution, this reaction is realised via single-step mechanism. 相似文献
5.
6.
I. Miesiąc K. Schügerl J. Szymanowski 《Journal of Radioanalytical and Nuclear Chemistry》1992,163(1):181-191
Potassium leakage was studied in liquid membrane systems containing various emulsifiers and compared with emulsion, stability in the storage test. The effects of various parameters upon emulsion stability and the leakage of standard traces are discussed. The transfer of cations can be caused by emulsion breaking, by transport with the specific carrier and/or with surfactants used as emulsifiers. The latter case becomes especially important when hydrophilic surfactants, e.g. ones containing polyoxyethylene chains, are present in liquid membranes. In systems containing hydrophobic emulsifiers the transfer of potassium is relatively low. In each case considered the effect of emulsifiers upon the transfer of the standard tracer should be checked prior to using the leakage test to characterize emulsion stability. 相似文献
7.
The DTA method was used to determine the phase diagram of the NaCl-CaSO4 system over the range 0.55 wt.% of CaSO4 in air atmosphere. The effects of SiO2, CaCO3 and Fe2O3 on the melting temperatures of pure NaCl and the eutectic were determined. On the basis of the above temperatures, a method of quantitative determination of the anhydrite content in rock salts has been developed.
Zusammenfassung DTA wurde benutzt, um in Luft im Bereich 0 bis 55,0 Gew.% CaSO4 das Phasendiagramm des Systemes NaCl-CaSO4 zu bestimmen. Es wurde auch der Einfluß von SiO2, CaCO3 und Fe2O3 auf die Schmelztemperatur von reinem NaCl bzw. des Eutektikums bestimmt. Auf der Grundlage obiger Temperaturen wurde eine Methode zur quantitativen Bestimmung des Anhydritgehaltes in Steinsalzen entwickelt.
- 0–55,0 . , . , ( ) .相似文献
8.
The basic principle of comparing the sample
mass with the mass of a reference body in equilibrium gives the equal-armed
beam balance a unique accuracy. Main parameters characterising the suitability
of the instrument are measuring range, resolution and relative sensitivity
(resolution/maximum load). The historical development of the values of these
parameters achieved depended strongly on the practical need in those times.
Technically unfavourable scales of the oldest Egyptian dynasties (~3000
BC) could resolve mass differences of 1 g and had a relative sensitivity of
at least 10–3. More sophisticated instruments
from the 18th Dynasty (~1567–1320 BC) achieved
a relative sensitivity of 10–4 independent
of the size of the instrument. In 350 BC Aristotle clarified the theory of
the lever and at about 250 BC Archimedes used the balance for density determinations
of solids. The masterpiece of a hydrological balance was Al Chazini’s
'Balance of Wisdom’ built about 1120. Its relative sensitivity
was 2⋅10–5.
Real progress took
place when scientists like Lavoisier (1743–1794) founded modern chemistry.
At the end of the 19th century metrological balances
reached a relative sensitivity of 10–9 with
a maximum load of several kilogrammes. That seems to be the high end of sensitivity
of the classical mechanical beam balance with knife edges. Improvements took
place by electrodynamic compensation (Emich, Gast).
In 1909 Ehrenhaft
and Millikan could weigh particles of 10–15
g by means of electrostatic suspension. In 1957 Sauerbrey invented the oscillating
quartz crystal balance. By observing the frequency shift of oscillating carbon
nanotubes or of silica nanorods, masses or mass changes in the attogram or
zeptogram have been observed recently. 相似文献
9.
E. Robens A. Dąbrowski V. V. Kutarov 《Journal of Thermal Analysis and Calorimetry》2004,76(2):647-657
Specific surface area and pore size distribution are determined usually from adsorption isotherms at low temperatures using
nitrogen or noble gases. These are not absolute parameters and the measuring methods are fraught with serious difficulties.
General problems of sorption measurements and recent developments are discussed. To obtain information for practical purposes
these measurements need to be supplemented by investigations of the sorbate/sorbent system used in practice. Results of the
measurement of nitrogen and water vapour adsorption on different materials are compared.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
10.
Z. Rzączyńska A. Ostasz M. Sikorska-Iwan H. Głuchowska E. Olszewska S. Pikus 《Journal of Thermal Analysis and Calorimetry》2006,84(3):575-579
The complexes
of yttrium(III) and lanthanides(III) with 1,2,4,5-benzenetetracarboxylic acid
were prepared as crystalline solids of the general formula Ln4(C10H2O8)3⋅14H2O. They
are insoluble in water. On heating in air or inert gas atmosphere all compounds
lose water molecules; next anhydrous compounds decompose to oxides. The yttrium
complex and heavy lanthanide (from Ho to Lu) ones crystallize in monoclinic
crystal system. The dehydration does not change the crystal structure of the
compounds. 相似文献