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51.
The effect of external forces on the initial dissociation of RDX (1,3,5‐trinitro‐1,3,5‐triazine): A mechanochemical study 下载免费PDF全文
Guido Todde Sanjiv K. Jha Gopinath Subramanian 《International journal of quantum chemistry》2017,117(20)
Experimental and theoretical studies have proposed different initiation reactions for the decomposition of hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX). Three primary reactions are considered to start RDX decomposition: homolytic N? N bond fission, HONO elimination, and concerted fission of C? N bonds. The focus of this article is to study the effect of external forces on the energy barrier and reaction energies of all three mechanisms. We used the Nudged Elastic Band method along with ab initio Density Functional Theory within the framework of a generalized force‐modified potential energy surface (G‐FMPES) to calculate the minimum energy paths at different compressive (corresponding to pressure between approximately 6 and 294 MPa) and expansive force values (between 10 and 264 pN). For all three reactions, the application of an expansive force increases the exothermicity and lowers the energy barriers to different extents, while a compressive force decreases the exothermicity and raises the energy barrier to different extents. 相似文献
52.
B. Leela Maheswara Rao Shaik Nowshuddin Anjali Jha Murali K. Divi M. N. A. Rao 《合成通讯》2017,47(22):2127-2132
A new reagent, tert-butyl (2,4-dioxo-3-azaspiro [5,5] undecan-3-yl) carbonate (Boc-OASUD) for the preparation of N-Boc-amino acids is described. The Boc-OASUD reacts with amino acids and their esters at room temperature in the presence of a base and gives N-Boc-amino acids and their esters in good yields and purity. Introduction of the Boc group takes place without racemization. The Boc-OASUD, being a solid and more stable, is a better alternative to di-tert-butyl dicarbonate which is low melting and has to be dispensed in plastic containers than glass because of its poor stability. 相似文献
53.
Sanjay K. Bharti Saurabh K. Patel Gopal Nath Ragini Tilak Sushil K. Singh 《Transition Metal Chemistry》2010,35(8):917-925
Six Cu(II) complexes of Schiff base ligands of arylidene-2-(4-(4-bromo/methoxy-phenyl)thiazol-2-yl) hydrazines have been synthesized,
characterized and screened for DNA cleavage and antimicrobial activities. The chemical structures of the complexes were deduced
by physicochemical and spectroscopic methods. Elemental analyses indicated that the stoichiometry of the complexes is CuL2 (L = Schiff base ligand). The DNA cleavage activities of the complexes were evaluated by agarose gel electrophoresis in the
presence and absence of oxidant (H2O2) and free radical scavenger (DMSO). All the six complexes showed significant nuclease activity in the presence of H2O2, and two of the complexes showed moderate nuclease activity even in the absence of oxidant. The complexes did not show nuclease
activity in the presence of free radical scavenger. The compounds were tested for activity against selected bacteria and fungi. 相似文献
54.
Enikö Kádár David M. Lowe Montserrat Solé Andrew S. Fisher Awadhesh N. Jha James W. Readman Thomas H. Hutchinson 《Analytical and bioanalytical chemistry》2010,396(2):657-666
Nano-Fe particle uptake was experimentally examined in vitro using excised gills and blood cells of the edible blue mussel
Mytilus sp. Whole gills were exposed to both Fe2O3 nanoparticles and a solution of the hydrated FeCl3 salt, for up to 12 h, and blood cells for 30 min. Equimolar Fe+3 in the nano- and the soluble form was estimated under the assumption of dense spherical particles accommodating the same
number of Fe+3 as in the dissolved salt solution, namely: 1,000 μg L−1 Fe2O3 equivalent to 100 μg L−1 FeCl3·6H2O. Putative toxic impact of nano-Fe in gill epithelia and blood cells was assessed by an array of techniques including light-
and electron microscopy, biomarkers for oxidative stress (lipid peroxidation levels), neurotoxic effects (acetylcholinesterase
activity) and cytotoxicity (neutral red retention). Total and filtered fractions (20 and 200 nm, respectively) of Fe were
analysed by ICP-OES. Our results provide evidence for the following: (1) much of both the soluble (95%) and the nano-Fe (90%)
were removed from the water column within 12 h; (2) dissolved- and nano-Fe seemed to follow different routes of uptake within
the gill epithelium; (3) both nano-Fe and soluble FeCl3 caused similar impairment of lysosomal stability in circulating blood cells; (4) lipid peroxidation in gills exposed to the
two distinct forms of Fe was increased, while acetylcholinesterase activity was unaffected. In these short-term in vitro studies,
there appears to be little difference in toxic response between exposure to the Fe salt and the nano-Fe indicating that, in
this case, the nanoparticles do not invoke special properties affecting biological function in gills. However, with the use
of nano-Fe as a food additive, clearly longer-term in vivo studies are warranted. 相似文献
55.
Daniel Lokshtanov Venkatesh Raman Saket Saurabh Somnath Sikdar 《Discrete Optimization》2011,8(1):97-109
We study the parameterized complexity of a directed analog of the Full Degree Spanning Tree problem where, given a digraph and a nonnegative integer , the goal is to construct a spanning out-tree of such that at least vertices in have the same out-degree as in . We show that this problem is W[1]-hard even on the class of directed acyclic graphs. In the dual version, called Reduced Degree Spanning Tree, one is required to construct a spanning out-tree such that at most vertices in have out-degrees that are different from that in . We show that this problem is fixed-parameter tractable and that it admits a problem kernel with at most vertices on strongly connected digraphs and vertices on general digraphs. We also give an algorithm for this problem on general digraphs with running time , where is the number of vertices in the input digraph. 相似文献
56.
57.
S. Dey J. P. Gewali A. K. Jha L. Chhaigte Y. S. Jain 《Indian Journal of Physics》2011,85(8):1309-1330
High resolution spectroscopy of doped molecules in 4He nano-droplets and clusters gives a signature of superfluidity in microscopic system, termed as microscopic superfluidity. Ro-vibrational spectrum of 4HeN-M clusters is studied with the help of some important observations, revealed from experiments (viz., localised and orderly arrangement of 4He atoms, although, being free to move in the order of their locations; individual 4He atoms can not be tagged as normal/ superfluid, etc.) and other factors (e.g., consideration that the 4He atoms which happen to fall in the plane of rotation of a molecule, render a equipotential ring and thus, do not take part
in rotation; etc.) which effect the rotational and vibrational spectrum of the system. This helps us in successfully explaining the experimental
findings which state that the rotational spectrum of clusters have sharp peaks (indicating that the molecule rotates like
a free rotor) and moment of inertia and vibrational frequency shift have a non-trivial dependence on N. 相似文献
58.
We study the effect of finite chemical potential for the QGP constituents in the Ramanathan et al. statistical model [Phys. Rev.
C70, 027903, (2004)]. While the earlier computations using this model with vanishing chemical potentials indicated a weakly first
order phase transition for the system in the vicinity of 170 MeV [Pramana
68 757 (2007)], the introduction of finite values for the chemical potentials of the constituents makes the transition a smooth
roll over of the phases, while allowing fireball formation with radius of a few ‘fermi’ to take place. This seems to be in
conformity with the latest consensus on the nature of the QGP-Hadron phase transition. 相似文献
59.
Bipin Singh Koranga Vinod Kumar A. Jha 《International Journal of Theoretical Physics》2011,50(8):2609-2613
We give a phenomenological model of CPT violating neutrino oscillation above the GUT scale. In this paper, we consider the
effect of Planck scale operators on neutrino mixing. We assume that the main part of neutrino masses and mixing arise through
GUT scale operators The dispersion relation for the CPT violating neutrino and anti-neutrino oscillation are discussed. 相似文献
60.
Bhandary S Ghosh S Herper H Wende H Eriksson O Sanyal B 《Physical review letters》2011,107(25):257202
One of the primary objectives in molecular nanospintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this Letter, we demonstrate by first principles density functional calculations, as well as second order perturbation theory, that a strain induced change of the spin state, from S=1→S=2, takes place for an iron porphyrin (FeP) molecule deposited at a divacancy site in a graphene lattice. The process is reversible in the sense that the application of tensile or compressive strains in the graphene lattice can stabilize FeP in different spin states, each with a unique saturation moment and easy axis orientation. The effect is brought about by a change in Fe-N bond length in FeP, which influences the molecular level diagram as well as the interaction between the C atoms of the graphene layer and the molecular orbitals of FeP. 相似文献