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671.
LG Briquet A Jana L Mether K Nordlund G Henrion P Philipp T Wirtz 《J Phys Condens Matter》2012,24(39):395004
In this paper a new interatomic potential based on the Kieffer force field and designed to perform molecular dynamics (MD) simulations of carbon deposition on silicon surfaces is implemented. This potential is a third-order reactive force field that includes a dynamic charge transfer and allows for the formation and breaking of bonds. The parameters for Si-C and C-C interactions are optimized using a genetic algorithm. The quality of the potential is tested on its ability to model silicon carbide and diamond physical properties as well as the formation energies of point defects. Furthermore, MD simulations of carbon deposition on reconstructed (100) silicon surfaces are carried out and compared to similar simulations using a Tersoff-like bond order potential. Simulations with both potentials produce similar results showing the ability to extend the use of the Kieffer potential to deposition studies. The investigation reveals the presence of a channelling effect when depositing the carbon at 45°?incidence angle. This effect is due to channels running in directions symmetrically equivalent to the (110) direction. The channelling is observed to a lesser extent for carbon atoms with 30°?and 60°?incidence angles relative to the surface normal. On a pristine silicon surface, sticking coefficients were found to vary between 100 and 73%, depending on deposition conditions. 相似文献
672.
Gamil A. Guirgis Ikhlas D. Darkhalil Joshua J. Klaassen Arindam Ganguly Justin K. Wyatt James R. Durig 《Journal of Raman spectroscopy : JRS》2012,43(1):116-126
The Raman and infrared spectra (3500–50 cm−1) of the gas, liquid or solution, and solid were recorded of 2,2,3,3,3‐pentafluoropropylamine (CF3CF2CH2NH2) and the ND2 isotopomer. Variable temperature (−55 to − 100 °C) studies of the infrared spectra (3600–400 cm−1) of samples dissolved in liquid xenon have been carried out. From these data, two of the five possible conformers have been identified and their relative stabilities obtained. The enthalpy difference was determined between the more stable Tt conformer and the less stable Tg form to be 280 ± 14 cm−1 (3.35 ± 0.17 kJ/mol). The first indicator is the NCCC dihedral angle (G = gauche or T = trans), and the second one (g = gauche or t = trans) is the relative position of the lone pair of electrons on nitrogen with respect to the β‐carbon. The percentage of the Tg conformer at ambient temperature is estimated to be 34 ± 2%. The conformational stabilities have been predicted from ab initio calculations utilizing several different basis sets up to aug‐cc‐pVTZ for both MP2(full) and density functional theory calculations by the B3LYP method. Vibrational assignments have been provided for most of the observed bands for both isotopomers, supported by MP2(full)/6‐31G(d) ab initio calculations to predict the harmonic force fields, wavenumbers, infrared intensities, Raman activities, and depolarization ratios for both conformers. Estimated r0 structural parameters were obtained from adjusted MP2(full)/6‐311 + G(d,p) calculations. The results are discussed and compared with the corresponding properties of some related molecules. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
673.
Indian Railways (IR), the largest rail passenger carrier in the world, has experienced 11 major accidents due to derailment or collision between trains in the year 2010, leading to several human casualties and large-scale disruptions in traffic. Alarmingly, 8 of these 11 accidents have occurred within a specific geographical region known as the Indo-Gangetic plain. In order to identify the general causes of such frequent accidents, and the specific factors leading to repeated accidents in a particular region, we systematically collect and analyze data of IR traffic over the last two decades. We find that there has been an unbalanced growth in IR traffic in the Indo-Gangetic plain over the last two decades, and consequently most of the high-traffic rail-routes presently lie in this region. However, construction of new tracks and train-routes has been nominal compared to the increase in traffic, leading to frequent congestion and over-utilization of existing tracks. Modeling the traffic-flow using computer simulations, we also show that if all trains were to travel in accordance with the IR schedule, the present infrastructure would be insufficient to handle the resultant traffic-flow in some of the high-traffic routes. Hence this study reflects some of the inherent problems in the scheduling of trains and evolution of IR, and also identifies several regions where traffic is likely to exceed safe limits. 相似文献
674.
A Lorentz non-invariant higher derivative effective action in flat spacetime, characterised by a constant vector, can be made invariant under infinitesimal Lorentz transformations by restricting the allowed field configurations. These restricted fields are defined as functions of the background vector in such a way that background dependence of the dynamics of the physical system is no longer manifest. We show here that they also provide a field basis for the realisation of a Lorentz algebra and allow the construction of a Poincaré invariant symplectic two-form on the covariant phase space of the theory. 相似文献
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678.
Vijay Babu Pathi Arindam Manna Ravuri Srinath Supriyo Adhikary Prof. Dr. Biswadip Banerji 《European journal of organic chemistry》2023,26(28):e202300256
Regioselective synthesis of N-fused benzimidazo-indolo-isoquinoline heterocycles via Pd-catalyzed domino coupling reaction of 1-(1-methyl-1H-indol-2-yl)-1H-benzimidazoles and aryl halides was developed. This one pot methodology proceeded via a five-member carbopalladacycle intermediate and provided direct and facile route to access structurally complex polyheterocycles in moderate to good yields. These unique hybrid molecules resembled structural similarity with naturally isolated alkaloids. Notably, the present domino process occurred through activation of three C−H bonds and the simultaneous formation of two new C−C bonds in one-shot. These molecules exhibited strong solid and solution phase fluorescence and their emission spectra in both the medium are reported here. 相似文献
679.
Avisek Bera Pooja Ghosh Shilpendu Ghosh Arindam Mukherjee Priyadarsi De 《Macromolecular bioscience》2023,23(7):2300100
Lipoic acid (LA) and dihydrolipoic acid (DHLA) are well established antioxidants to scavenge reactive oxygen species (ROS). However, they are carboxylates with ≈4.7 pKa making them negatively charged at physiological pH (7.4) reducing their passive diffusion through cell membranes. LA is known to be capable of reducing protein fibrillation. Incorporation of LA and especially DHLA in polymer side chains are scarce. Herein, the first examples of the anti-amyloidogenic effect of LA and DHLA incorporated into the side-chain of a block copolymer with a water-soluble poly(polyethylene glycol methyl ether methacrylate) (PPEGMA) segment are presented. The resultant polymers show improved ROS scavenging activity and improved ability to reduce insulin fibrillation compared to free LA and DHLA. Furthermore, the resultant polymers are also capable of disintegrating preformed insulin firbrils. Interestingly, polymers with dihydro-lipoate moieties showed 93% free radical scavenging activity with 91% anti-fibrillating efficacies for insulin protein confirmed by 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay and Thioflavin T (ThT) dye binding study, respectively. Further, the antioxidant polymers increase the cell viability against fibrillar insulin aggregates that may be involved in the etiology of several diseases. Overall, this work reveals that antioxidant polymer-based therapeutic agents can serve as a powerful modulation strategy for developing novel drugs in future against amyloid-related disorders. 相似文献