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排序方式: 共有406条查询结果,搜索用时 0 毫秒
401.
Byoungseon Jeon Changhyun Ko Adri C.T. van Duin Shriram Ramanathan 《Surface science》2012,606(3-4):516-522
Compositional stability of various vanadium oxides and oxide growth on vanadium surfaces have been studied using reactive molecular dynamics simulation methods. Vanadium dioxide (VO2), sesquioxide (V2O3), pentoxide (V2O5), and hexavanadium tridecaoxide (V6O13) are studied in bulk crystalline and thin film structures, investigating charge distribution and pair distribution functions of particle interactions. The stability is estimated to be pentoxide, hexavanadium tridecaoxide, sesquioxide, and dioxide respectively in decreasing order in thin film structures. We then analyze oxide growth kinetics on vanadium (100) and (110) surfaces. The oxidation rate, stoichiometry, charge distribution, and the effect of surface orientation on kinetic phenomena are noted. In the early stages of surface oxidation of our simulation configurations, sesquioxide is found to be the dominant component. The modeling and simulation results are compared with experiments where available. 相似文献
402.
Recent experimental data on single hadron production by two-photon beams inpetra andpep have provided a unique opportunity for testing specific models of confinement through a study of one of their cleanest predictionsviz the γγ →H amplitudes. Motivated by this new facility, aqcd-oriented Bethe-Salpeter model of harmonic confinement, which has already been found to describe rather well several classes
of hadronic data (from mass spectra to electromagnetic and pionic couplings), is now employed for a detailed comparison of
its predictions onP → γγ andT → γγ couplings with the data. The agreement is quite good for all cases except one (η → γγ).
This paper is offered as a “Festschrift” in honour of Dr Raja Ramanna on the occasion of his sixtieth birthday. The subject
is theoretical in content but seeks to exploit an entirely new window opened by the latest experimental technology (on two-photon
physics). As such it is appropriately dedicated to one of the main architects of nuclear science in India. 相似文献
403.
404.
Manoj Kumar AL. Ramanathan Abhijit Mukherjee Ravi Sawlani Shyam Ranjan 《Isotopes in environmental and health studies》2019,55(3):254-271
Stable isotopes of water (δ2H, δ18O) and δ13CTIC were used as a tool to trace the recharge processes, natural carbon (organic and inorganic) source and dynamics in the aquifers of the central Gangetic basin, India. Stable isotope (δ2H, δ18O) record of groundwater (n?=?105) revealed that the groundwater of Piedmont was recharged by meteoric origin before evaporation, while aquifers of the older and younger alluvium were recharged by water that had undergone evaporation loss. River Ganges and its tributaries passing through this area have very little contribution in recharging while ponds play no role in the recharging of adjacent aquifers. The connectivity of shallow aquifers of aquitard formation (comprised of clay/sandy clay with thin patches of fine grey sand), i.e. 25–60?m below ground level (bgl) with the main upper aquifer (at a depth of >120?m?bgl) was found to be higher in older and younger alluvium. Negative values of δ13CTIC (median ?9.6 ‰; range ?13.2 to ?5.4 ‰) and high TIC (median 35?mM; range 31–46?mM) coupled with low TOC (median 1.35?mg/L; range 0.99–1.77?mg/L) indicated acceleration in microbial activity in the younger alluvium, especially in the active floodplain of river Ganges and its proximity. 相似文献
405.
J. Jayabharathi P. Ramanathan V. Thanikachalam A. Arunpandiyan 《Journal of fluorescence》2014,24(3):827-834
The novel photoinduced electron transfer (PET) chemosensor, 1-(1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-ol [MPPN] and its zinc complex were synthesised and characterized by electronic spectral and Frontier molecular orbital energy analysis. MPPN becomes efficient fluorescent chemosensor upon binding with metal ions and shows a strong preference toward Zn2+ ion. Density Functional theory (DFT) calculations reveal that luminescence of free MPPN originates from its orbital structure in which two π-orbitals (HOMO and HOMO-1) of the imidazole ring are situated between two π-orbitals (HOMO-2 and LUMO) of the naphthyl fragment. Therefore the absorption and emission processes occur between the two π- orbitals (HOMO-2 and LUMO). The two higher energy imidazole orbitals (HOMO and HOMO-1 ) serve as quenchers for the excited state of the molecule through nonradiative processes. Upon binding with Zn2+ ion, MPPN becomes a highly luminescent with λemi???421 nm. The significant enhancement of luminescence upon binding with Zn2+ ion is attributed to the stabilization of HOMO-2 and HOMO-1 π-orbitals of imidazole ring upon their engagement in new bonds with Zn2+ ion. The affinity of MPPN to zinc ion is found to be very high [K?=?6?×?106 M?1] when compared with other metals ions. The nonlinear absorption coefficient γ for MPPN is 1.9?×?10?12 m/W and 3.9?×?10?11 m/W for MPPN-Zn complex. 相似文献
406.
Quantum wave packet dynamics of the Li(2S)+HCl( ) reaction in its electronic ground state is studied. The initial state-selected and energy-resolved dynamical attributes such as reaction probability, integral cross section, and thermal rate constant for the Cl-abstraction and H-abstraction pathways are reported. All partial wave contributions of J up to 120 were found to be necessary for the title reaction up to the collision energy of ∼1.0 eV. The dynamical results reveal that the Cl-abstraction is more favored over the H-abstraction for the different rovibrational (v, j) excitations. Due to the existence of an early barrier in the potential energy surface, the cross sections increase with increasing collision energy. The rate constants also monotonously increase with temperature for both channels. Resonances are identified and characterized in terms of eigenfunctions and lifetimes. Nearly 120 well-resolved eigenstates are reported for the LiHCl complex, and they are categorized as van der Waals (vdW), barrier and product states according to the nodal progressions along (R, r, γ). The vdW resonances reveal a local-mode behavior of quasibound type at low energies and extended progressions at high energies. Further, the single-quantized periodic orbit type is also observed in the barrier region, which decays very fast. Finally, the lifetime analysis reveals that the vdW resonances can survive as long as ∼2.2 ps, which is much longer than the lifetime of the resonances in the barrier region. 相似文献