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排序方式: 共有184条查询结果,搜索用时 15 毫秒
11.
R. Q. Topper K. Chung C. M. Boelke D. Louie J. S. Kang R. Hannan T. Kiang L. H. Chan 《Theoretical chemistry accounts》2003,109(4):233-238
2-(Acetylamino)fluorene (AAF), a potent mutagen and a prototypical example of the mutagenic aromatic amines, forms covalent
adducts to DNA after metabolic activation in the liver. A benchmark study of AAF is presented using a number of the most widely
used molecular mechanics and semiempirical computational methods and models. The results are compared to higher-level quantum
calculations and to experimentally obtained crystal structures. Hydrogen bonding between AAF molecules in the crystal phase
complicates the direct comparison of gas-phase theoretical calculations with experiment, so Hartree–Fock (HF) and Becke–Perdew
(BP) density functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.
Systematic conformer searches and dihedral energy landscapes were carried out for AAF using the SYBYL and MMFF94 molecular
mechanics force fields; the AM1, PM3 and MNDO semiempirical quantum mechanics methods; HF using the 3-21G*and 6-31G* basis
sets; and DFT using the nonlocal BP functional and double numerical polarization basis sets. MMFF94, AM1, HF and DFT calculations
all predict the same planar structures, whereas SYBYL, MNDO and PM3 all predict various nonplanar geometries. The AM1 energy
landscape is in substantial agreement with HF and DFT predictions; MMFF94 is qualitatively similar to HF and DFT; and the
MNDO, PM3 and SYBYL results are qualitatively different from the HF and DFT results and from each other. These results are
attributed to deficiencies in MNDO, PM3 and SYBYL. The MNDO, PM3 and SYBYL models may be unreliable for compounds in which
an amide group is immediately adjacent to an aromatic ring.
Received: 26 May 2002 / Accepted: 12 December 2002 /
Published online: 14 February 2003 相似文献
12.
Alex Yong Sheng Eng Adriano Ambrosi Chun Kiang Chua Filip Šaněk Prof. Zdeněk Sofer Prof. Martin Pumera 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(38):12673-12683
Graphene and graphene oxides are materials of significant interest in electrochemical devices such as supercapacitors, batteries, fuel cells, and sensors. Graphene oxides and reduced graphenes are typically prepared by oxidizing graphite in strong mineral acid mixtures with chlorate (Staudenmaier, Hofmann) or permanganate (Hummers, Tour) oxidants. Herein, we reveal that graphene oxides pose inherent electrochemistry, that is, they can be oxidized or reduced at relatively mild potentials (within the range ±1 V) that are lower than typical battery potentials. This inherent electrochemistry of graphene differs dramatically from that of the used oxidants. Graphene oxides prepared using chlorate exhibit chemically irreversible reductions, whereas graphene oxides prepared through permanganate‐based methods exhibit very unusual inherent chemically reversible electrochemistry of oxygen‐containing groups. Insight into the electrochemical behaviour was obtained through cyclic voltammetry, chronoamperometry, and X‐ray photoelectron spectroscopy experiments. Our findings are of extreme importance for the electrochemistry community as they reveal that electrode materials undergo cyclic changes in charge/discharge cycles, which has strong implications for energy‐storage and sensing devices. 相似文献
13.
Tails of tuning curves of auditory-nerve fibers 总被引:2,自引:0,他引:2
14.
The detection of TNT and related nitroaromatic compounds in seawater is of great interest. Electrochemical techniques can be applied for detection purposes since nitroaromatic compounds contain easily reducible nitro groups. In this study, we investigate the performance of thermally reduced graphenes prepared by three different oxidative methods: Hummers, Staudenmaier and Hofmann methods with consequent thermal exfoliation. The Hofmann method‐based graphene was found to exhibit the highest sensitivity in detecting TNT electrochemically. Extended study on the detection of TNT in seawater using the graphene material provided significant improvements in the detection sensitivity. These findings will have profound impacts on the detection of nitroaromatic explosives in seawater. 相似文献
15.
Surya Prakash Singh CH Pavan Kumar G. D. Sharma J. A. Mikroyannidis Manjeet Singh Rajnish Kurchania 《Journal of Polymer Science.Polymer Physics》2012,50(23):1612-1618
Power conversion efficiency (PCE) of phenylenevinylene‐based copolymer with BF2 azopyrrole complex (PB)/modified PC70BM, that is, CN‐PC70BM bulk heterojunction solar cells improves from 2.16 to 4.90% using a processing additive and drying condition. The results demonstrate that a processing additive and drying condition provides an effective means to control both the surface roughness and finer interpenetrating networks to enhance the exciton dissociation into free charge carriers, charge transportation, and collection. Taking into the account of simple device fabrication process without thermal annealing, the PCE of the polymer solar cell can further improved by chloronapthalene (CN) additive under the fast drying condition. The average carrier lifetimes extracted from the impedance spectra and found to correlate with measured PCEs. At short circuit conditions and illumination, the average charge carrier lifetime was found vary from 16.8 to 32 μs with power conversion efficiencies ranging from 3.0 to 4.9%. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012 相似文献
16.
Inside Cover: Rational Design of Carboxyl Groups Perpendicularly Attached to a Graphene Sheet: A Platform for Enhanced Biosensing Applications (Chem. Eur. J. 1/2014) 下载免费PDF全文
17.
Back Cover: Chemical Preparation of Graphene Materials Results in Extensive Unintentional Doping with Heteroatoms and Metals (Chem. Eur. J. 48/2014) 下载免费PDF全文
18.
Misfit‐Layered Bi1.85Sr2Co1.85O7.7−δ for the Hydrogen Evolution Reaction: Beyond van der Waals Heterostructures 下载免费PDF全文
Dr. Chun Kiang Chua Prof. Zdeněk Sofer Ondřej Jankovský Prof. Martin Pumera 《Chemphyschem》2015,16(4):769-774
Recent research on stable 2D nanomaterials has led to the discovery of new materials for energy‐conversion and energy‐storage applications. A class of layered heterostructures known as misfit‐layered chalcogenides consists of well‐defined atomic layers and has previously been applied as thermoelectric materials for use as high‐temperature thermoelectric batteries. The performance of such misfit‐layered chalcogenides in electrochemical applications, specifically the hydrogen evolution reaction, is currently unexplored. Herein, a misfit‐layered chalcogenide consisting of CoO2 layers interleaved with an SrO–BiO–BiO–SrO rock‐salt block and having the formula Bi1.85Sr2Co1.85O7.7?δ is synthesized and examined for its structural and electrochemical properties. The hydrogen‐evolution performance of misfit‐layered Bi1.85Sr2Co1.85O7.7?δ, which has an overpotential of 589 mV and a Tafel slope of 51 mV per decade, demonstrates the promising potential of misfit‐layered chalcogenides as electrocatalysts instead of classical carbon. 相似文献
19.
J. Dorenbosch F. Udo J. V. Allaby U. Amaldi G. Barbiellini M. Baubillier F. Bergsma A. Capone W. Flegel F. Grancagnolo M. Jonker L. Lanceri M. Metcalf C. Nieuwenhuis J. Panman R. Plunkett C. Santoni K. Winter I. Abt F. W. Büsser H. Daumann P. D. Gall T. Hebbeker F. Niebergall P. Stähelin P. Gorbunov E. Grigoriev V. Kaftanov V. Khovansky A. Rosanov A. Baroncelli L. Barone B. Borgia C. Bosio M. Diemoz U. Dore F. Ferroni E. Longo L. Luminari P. Monacelli S. Morganti F. de Notaristefani L. Tortora V. Valente CHARM Collaboration 《Zeitschrift fur Physik C Particles and Fields》1989,41(4):567-589
A determination of sin2 θ w based on measurements of elastic scattering of muon-neutrinos and muon-anti-neutrinos on atomic electrons is described. These purely leptonic processes were studied using the CHARM calorimeter exposed to neutrino and antineutrino wide-band beams at the CERN super proton synchrotron. A total of 83±16 neutrino-electron and 112±21 antineutrino-electron events have been detected. From the measurement of the ratio of muon-neutrino and muon-antineutrino cross-sections a value of sin2 θ w =0.211±0.037 was obtained. 相似文献
20.
L. L. Kiang G. C. Kiang P. K. Teng G. C. Jon T. H. Yuan Y. M. Hsu 《Zeitschrift für Physik A Hadrons and Nuclei》1989,333(1):19-28
The excited states of154Gd populated by theβ-decay of154Eu (T 1/2=8.5y) have been studied. With a HPGe-NaI (T1) Compton suppression spectrometer and a HPGe-NaI(T1) coincidence circuitυ-ray singles spectra, coincidence spectra and theγ-γ directional correlational functions have been obtained. The deduced mixing ratios of multipolarities are presented. The energy levels and the relativeB(E2) values of the variousγ-transitions in154Gd nucleus have been calculated both in the IBA model and it's extended version with boson surface delta interaction (BSDI). 相似文献