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31.
32.
Vijay Narayan Anoop Kumar Pandey Apoorva Dwivedi Benard Samwel Mwankemwa Avantika Maurya Ankit Kumar Sharma Vijay Singh 《印度化学会志》2022,99(8):100580
Uracil mustard belongs to the nitrogen mustard family and is primarily used in anticancer drugs. The research that follows, investigates many quantum chemical features such as the computation of global minimum energies with no negative wavenumber values using the Density Functional Theory (DFT) with Becke three functional and 6-311G (d, p)/6–311++G (d, p) basis sets. All the vibrational modes have been calibrated and justified in comparison to their experimental counterparts. Mustard's polarizability and hyperpolarizability components, Natural Bond Analysis (NBO), electronic properties, Fukui function analysis, various global parameters, Quantum Theory of Atoms In Molecule (QTAIM) analysis, ADMET analysis, and docking analysis have all been investigated using the same theory and basis sets, indicating its biochemical significance. The biological activity of the molecule is reported by using PASS software. The Full fitness score and binding affinity parameters are utilized to determine the binding strength with 6cq3 protein. The acidity of the title molecule is calculated in water solvent by polarizable continuum model (PCM) solvent effects (estimated in water). The HOMO, LUMO, and MESP plots are used to explore the nature of binding and surfaces. The Fukui functions are computed using Mulliken atomic charges for neutral atoms, cations, and anions. The Ultraviolet–visible (UV–vis) of the molecule is computed employing the TD-DFT method. 相似文献
33.
Mane Vikas J. Kale Shital B. Ubale Shivaji B. Lokhande Vaibhav C. Patil Umakant M. Lokhande Chandrkant D. 《Journal of Solid State Electrochemistry》2021,25(6):1775-1788
Journal of Solid State Electrochemistry - In this study, the lanthanum sulfide-manganese sulfide (La2S3-MnS) nanosheet composite films with different thicknesses were grown on graphene oxide (GO)... 相似文献
34.
Jigar Panchal Sonika Jain Pankaj Kumar Jain Dharma Kishore Jaya Dwivedi 《Journal of heterocyclic chemistry》2021,58(11):2049-2066
The greener methodology to synthesize s-triazine derivatives (also known as TCT) is described, including synthesis through microwave, ultrasound, and solvent-free conditions. This review mainly focuses on reactions of TCT (2,4,6-trichloro-1,3,5-triazine) with various substituents having amine and hydroxy functionalities to give corresponding triazine derivatives under a greener approach. The results of reactions indicate that, unlike classical methods, green methods result in better yields of the product, through a rapid reaction, under mild reaction conditions, and by easy workup procedures. 相似文献
35.
Gadkari Yatin U. Hatvate Navnath T. Telvekar Vikas N. 《Research on Chemical Intermediates》2021,47(10):4245-4255
Research on Chemical Intermediates - Concentrated solar radiation (CSR)-assisted synthesis of pyranopyrazole derivatives under solvent and catalyst-free condition has been reported in the present... 相似文献
36.
37.
Vikas Shringi Surendra Kothari N. L. Panwar 《Journal of Thermal Analysis and Calorimetry》2014,118(1):533-539
This investigation deals with thermodynamic analysis, which offers an alternative approach to evaluate the performance of solar dryers and thin-layer drying characteristics of garlic cloves in a developed system. The garlic cloves were dried from a moisture content of 55.5 % (w.b.) to 6.5 % (w.b.) for 8 h. The drying data obtained were fitted to five different drying kinetics models. Of these, the model suggested by Midilli et al. [28] had the best fit with the drying behavior of garlic cloves. The energy efficiency without and with recirculation of the air exiting the drying chamber during the study varied from 43.06 to 83.73 %, and 3.98 to 14.95 %, respectively, while the exergy efficiency corresponding to the energy efficiency of the drying process ranged from 5.01 to 55.30 % and 67.06 to 88.24 %, respectively. 相似文献
38.
Jagjeet Kaur Ravi Shrivastava Vikas Dubey Beena Jaykumar 《Research on Chemical Intermediates》2014,40(8):2599-2604
This paper reports thermoluminescence glow curves of Eu3+, Dy3+-doped Ba2MgSi2O7 phosphor for different UV exposure times. Kinetic data were evaluated by the peak-shape method. The glow curves shift toward higher intensity with increasing exposure time to UV at 365 nm. When the heating rate was 5 °C s?1, peaks were observed at 101.76, 109.69, 102.67, and 104.05 °C, respectively, after UV exposure for 5, 10, 15, and 20 min. The glow peaks are indicative of second-order kinetics. Different kinetic data, i.e. trap depth, order of kinetics, activation energy, and frequency factor were also calculated. To evaluate the persistence characteristics of the luminescence of the phosphor, the lifetime of the charge in the trap was calculated; it was 348, 660, 368, and 428 s for UV exposure of 5, 10, 15, and 20 min, which indicates the luminescence of the phosphor is persistent. 相似文献
39.
Sharma Deepika Radha Anu Kumar Pretam Kumar Sandeep Jassal Amanpreet K. Lata Suman Vikas Pandey Sushil K. 《Transition Metal Chemistry》2020,45(8):531-544
Transition Metal Chemistry - Nickel(II) complexes with octahedral coordination stabilized by N-donor ligands corresponds to [{(ArO)2PS2}2Ni·L2] [Ar = 4-(C2H5)C6H4 (3), and... 相似文献
40.