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21.
Mukaiyama–Michael Reactions with trans‐2,5‐Diarylpyrrolidine Catalysts: Enantioselectivity Arises from Attractive Noncovalent Interactions,Not from Steric Hindrance 下载免费PDF全文
Dr. Eeva K. Kemppainen Dr. Gokarneswar Sahoo Antti Piisola Andrea Hamza Bianka Kótai Dr. Imre Pápai Prof. Petri M. Pihko 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(20):5983-5993
The scope of the enantioselective Mukaiyama–Michael reactions catalyzed by trans‐2,5‐diphenylpyrrolidine has been expanded to include both α‐ and β‐substituted enals. However, the rationalization of the observed enantioselectivity is far from obvious since the catalyst is not very sterically hindered. DFT calculations were carried out to rationalize the observed stereoselectivities. Transition states of the C?C bond formation between iminium intermediates and silyloxyfurans were located and their relative energies were used to estimate the stereoselectivity data. We find excellent agreement between the predicted and observed stereoselectivities. The analysis of intermolecular forces reveals that the enantioselectivity is mostly due to stabilizing noncovalent interactions between the reacting partners, not due to steric hindrance. The role of attractive noncovalent interactions in enantioselective catalysis may be underappreciated. 相似文献
22.
Ibrahim Mssillou Abdelkrim Agour Aimad Allali Hamza Saghrouchni Mohammed Bourhia Abdelfattah El Moussaoui Ahmad Mohammad Salamatullah Abdulhakeem Alzahrani Mourad A. M. Aboul-Soud John P. Giesy Badiaa Lyoussi Elhoussine Derwich 《Molecules (Basel, Switzerland)》2022,27(7)
Since some synthetic insecticides cause damage to human health, compounds in plants can be viable alternatives to conventional synthetic pesticides. Dittrichia viscosa L. is a perennial Mediterranean plant known to possess biological activities, including insecticidal properties. The chemical composition of an essential oil (EOD) from D. viscosa, as well as its antioxidant, antimicrobial, and insecticidal effects on the cowpea weevil (Callosobruchus maculatus) were determined. Forty-one volatile compounds were identified in EOD, which accounted for 97.5% of its constituents. Bornyl acetate (41%) was a major compound, followed by borneol (9.3%), α-amorphene (6.6%), and caryophyllene oxide (5.7%). EOD exhibited significant antioxidant activity in all tests performed, with an IC50 of 1.30 ± 0.05 mg/mL in the DPPH test and an EC50 equal to 36.0 ± 2.5 mg/mL in the FRAP assay. In the phosphor-molybdenum test, EOD results ranged from 39.81 ± 0.7 to 192.1 ± 0.8 mg AAE/g E. EOD was active on E. coli (9.5 ± 0.5 mm), S. aureus (31.0 ± 1.5 mm), C. albicans (20.4 ± 0.5 mm), and S. cerevisiae (28.0 ± 1.0 mm), with MICs ranging from 0.1 mg/mL to 3.3 mg/mL. We found that 1 µL of EOD caused 97.5 ± 5.0% insect mortality after 96 h in the inhalation test and 60.0 ± 8.3% in the ingestion assay. The median lethal concentration (LC50) was 7.8 ± 0.3 μL EO/L, while the effective concentration in the ingestion test (LC50) was 15.0 ± 2.1 μL EO/L. We found that 20 µL of EOD caused a reduction of more than 91% of C. maculatus laid eggs. 相似文献
23.
24.
We calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential
linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy,
the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density
of states (DOS).
相似文献
25.
Abdulhamid Hamza 《Structural chemistry》2010,21(4):787-793
The conformations and exciton couplings in 5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene (THDC) have been studied using resonance-enhanced two-photon ionization spectroscopy in a supersonic jet expansion. It has been estimated from the spectral analysis that 90% of THDC exists in the twist-boat (TB) conformation; the chair (C) conformer constitutes the remaining 10%. Most of the vibronic activity in the spectrum of THDC is associated with the symmetric flapping of the aromatic rings of the TB conformer. The observed S1/S2 exciton splitting of the TB conformer is 100 cm?1. The S1/S2 transition of the C conformer is found to be forbidden. The exciton splittings of the C and TB conformers were estimated by the spectral analysis of two deuterated isotopomers of THDC. The estimated exciton splittings of the C and TB conformers are 14.7 and 101.9 cm?1, respectively. The supramolecular model of bichromophores with identical chromophores at the CIS/6-31+G(d)//HF/6-31+G(d) level of theory predicted electronic coupling energies that are very close to the experimental exciton coupling energies. 相似文献
26.
A bond diluted spin-1 Ising model with crystal and transverse field interactions is examined for honeycomb lattice by introducing an effective field approximation that takes into account the correlations between different spins that emerge when expanding the identities. The effects of the crystal field as well as the transverse field and dilution on the phase diagrams and order parameter mz are discussed in detail. A number of interesting and unusual phenomena such as reentrant phenomena and three successive phase transitions originating from the crystal field as well as the transverse field and bond dilution have been found. 相似文献
27.
We consider the evolution of a tight binding wave packet propagating in a fluctuating periodic potential. If the fluctuations
stem from a stationary Markov process satisfying certain technical criteria, we show that the square amplitude of the wave
packet after diffusive rescaling converges to a superposition of solutions of a heat equation. 相似文献
28.
29.
New Cytotoxic Laurene‐, Cuparene‐, and Laurokamurene‐Type Sesquiterpenes from the Red Alga Laurencia obtusa 下载免费PDF全文
Rihab F. Angawi Walied M. Alarif Rehab I. Hamza Farid A. Badria Seif‐Eldin N. Ayyad 《Helvetica chimica acta》2014,97(10):1388-1395
Three new sesquiterpene alcohols, laur‐2‐ene‐3,12‐diol ( 1 ), cuparene‐3,12‐diol ( 2 ), and 8,11‐dihydro‐1‐methoxylaurokamuren‐12‐ol ( 3 ), along with one known diterpene, kahukuen‐10‐ol ( 4 ) have been isolated from the organic extract of the red alga Laurencia obtusa. The chemical structures were elucidated on the basis of spectroscopic analysis. The cytotoxicity of the isolated compounds were evaluated against three cancer cell lines, i.e., KB, HepG2, and MCF‐7. Compound 4 exhibited a wide range of cytotoxic activity against KB, HepG2, and MCF‐7 cell lines with IC50 of 0.100, 0.057, and 0.054 μm, respectively. In addition, 1 showed moderate activities towards KB and MCF‐7 cell lines with IC50 values of 0.171 and 0.184 μM , respectively and 2 exhibited a moderate activity against KB cell line at a concentration of 0.213 μg/ml. On the other hand, compound 3 exhibited no cytotoxic activity against any of the three cell lines. 相似文献
30.
Mohamed Rifaat Hamza Elmoghayar Abdel-Ghani Ali El-Agamey Mohamed Yousri Abdel-Samad Nasr Mohamed Mohamed Mohamed Sallam 《Journal of heterocyclic chemistry》1984,21(6):1885-1887
The reaction of 2-cyanoethanoic acid hydrazide and arylidenemalononitrile was studied as a new route for the synthesis of N-amino-2-pyridones. Pyrano[2,3-c]pyrazole and thiazolo[2,3-a]pyridine could be prepared from the reaction of arylideneazolones with the same reagent. 相似文献