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101.
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
102.
Singh Ajit Shankar Shukla S. K. Mishra Preeti Pandey A. K. 《Journal of Thermal Analysis and Calorimetry》2022,147(12):6665-6677
Journal of Thermal Analysis and Calorimetry - Phthalonitrile (PN) resins are high-temperature-resistant thermosetting polymers which find applications in military as well as aerospace owing to... 相似文献
103.
Marija R. Zoric Usha Pandey Kadel Kirill A. Korvinson Hoi Ling Luk Arunpatcha Nimthong‐Roldan Matthias Zeller Ksenija D. Glusac 《Journal of Physical Organic Chemistry》2016,29(10):505-513
The conformational flexibility of three covalently linked dimers consisting of two xanthene‐based moieties connected by a diphenyl ether linker was studied using NMR spectroscopy, X‐ray crystallography, and density functional theory (DFT) calculations. The three dimers interconvert as a function of pH: the doubly cationic dimer (Xan+)2 exists in acidic solutions (pH < 0.5), the mono‐alcohol monocation Xan+–Xan‐OH at intermediate pH values (pH = 1–3), and the neutral diol at the highest pH‐values (pH > 3). Each dimer exhibits conformational degrees of freedom associated with rotations of either the xanthene moiety or of the diphenyl ether (DPE) linker. The barriers for rotation of the xanthylium moiety were evaluated using DFT calculations, yielding values of 23 kcal/mol for (Xan+)2 and 11 kcal/mol for (Xan‐OH)2, respectively. The rotational barrier for the diphenyl ether linker in Xan+–Xan‐OH (15 kcal/mol) was experimentally determined using variable temperature NMR measurements. The relative orientation of the two –OH groups in (Xan‐OH)2 diol was investigated in solution and the solid state using NMR spectroscopy and X‐ray crystallography. The conformer observed in the solid state was found to be the In–Out conformer, while free rotation of the xanthenol units is thought to occur on the NMR timescale at room temperature. These studies are relevant for the design of linkers for efficient water oxidation catalysts. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
104.
Balasubramonian S. Pandey N. K. Shekhar Kumar Subba Rao R. V. 《Journal of solution chemistry》2021,50(11-12):1300-1314
Journal of Solution Chemistry - The speciation of nitric acid was modeled using eUNIQUAC activity coefficient model and the thermodynamic dissociation constant was estimated by solving the... 相似文献
105.
Pandey Shwetank Shashi Barwa Manjeet Singh Gautam Yogendra Prakash Markandeya Pani Balaram 《Journal of Radioanalytical and Nuclear Chemistry》2021,329(1):35-43
Journal of Radioanalytical and Nuclear Chemistry - GIS based groundwater uranium and other physico-chemical parameters pH, electrical conductivity, oxidation reduction potential, temperature,... 相似文献
106.
107.
Augustine Elizabeth Desigan N. Pandey N. K. Joshi J. B. 《Journal of Radioanalytical and Nuclear Chemistry》2020,324(1):211-218
Journal of Radioanalytical and Nuclear Chemistry - In the present study, the dissolution kinetics of UO2 pellets in nitric acid has been investigated. Kinetic rate expressions based on... 相似文献
108.
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
109.
Dr. Abshar Hasan Dr. Kyueui Lee Dr. Kunal Tewari Prof. Lalit M. Pandey Prof. Phillip B. Messersmith Prof. Karen Faulds Dr. Michelle Maclean Dr. King Hang Aaron Lau 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(26):5789-5793
Microbial surface attachment negatively impacts a wide range of devices from water purification membranes to biomedical implants. Mimics of antimicrobial peptides (AMPs) constituted from poly(N-substituted glycine) „peptoids“ are of great interest as they resist proteolysis and can inhibit a wide spectrum of microbes. We investigate how terminal modification of a peptoid AMP-mimic and its surface immobilization affect antimicrobial activity. We also demonstrate a convenient surface modification strategy for enabling alkyne–azide „click“ coupling on amino-functionalized surfaces. Our results verified that the N- and C-terminal peptoid structures are not required for antimicrobial activity. Moreover, our peptoid immobilization density and choice of PEG tether resulted in a „volumetric“ spatial separation between AMPs that, compared to past studies, enabled the highest AMP surface activity relative to bacterial attachment. Our analysis suggests the importance of spatial flexibility for membrane activity and that AMP separation may be a controlling parameter for optimizing surface anti-biofouling. 相似文献
110.
Narayan D. Chaurasiya Jacob Midiwo Pankaj Pandey Regina N. Bwire Robert J. Doerksen Ilias Muhammad Babu L. Tekwani 《Molecules (Basel, Switzerland)》2020,25(22)
A set of structurally related O-methylated flavonoid natural products isolated from Senecio roseiflorus (1), Polygonum senegalense (2 and 3), Bhaphia macrocalyx (4), Gardenia ternifolia (5), and Psiadia punctulata (6) plant species were characterized for their interaction with human monoamine oxidases (MAO-A and -B) in vitro. Compounds 1, 2, and 5 showed selective inhibition of MAO-A, while 4 and 6 showed selective inhibition of MAO-B. Compound 3 showed ~2-fold selectivity towards inhibition of MAO-A. Binding of compounds 1–3 and 5 with MAO-A, and compounds 3 and 6 with MAO-B was reversible and not time-independent. The analysis of enzyme-inhibition kinetics suggested a reversible-competitive mechanism for inhibition of MAO-A by 1 and 3, while a partially-reversible mixed-type inhibition by 5. Similarly, enzyme inhibition-kinetics analysis with compounds 3, 4, and 6, suggested a competitive reversible inhibition of MAO-B. The molecular docking study suggested that 1 selectively interacts with the active-site of human MAO-A near N5 of FAD. The calculated binding free energies of the O-methylated flavonoids (1 and 4–6) and chalcones (2 and 3) to MAO-A matched closely with the trend in the experimental IC50′s. Analysis of the binding free-energies suggested better interaction of 4 and 6 with MAO-B than with MAO-A. The natural O-methylated flavonoid (1) with highly potent inhibition (IC50 33 nM; Ki 37.9 nM) and >292 fold selectivity against human MAO-A (vs. MAO-B) provides a new drug lead for the treatment of neurological disorders. 相似文献