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1.
Dr. Kifah S. M. Salih 《ChemistryOpen》2022,11(2):e202100237
A new series of azomethine-functionalized compounds was synthesized from the condensation of 2-hydroxy-1,3-propanediamine and 2-thienylcarboxaldehydes in the presence of a drying agent. The derivatives were spectroscopically characterized by NMR, LC-MS, UV/Vis, IR and elemental analysis. Variable temperature 1H-NMR (−60 to +60 °C) was performed to investigate the effect of solvent polarity; the capability of solvent to form H-bond was found to dramatically influencing the tautomerization process of the desired structures. The calculated thermochemical parameters (ΔH298, ΔG298 and ΔS298) at DFT and MP2 levels of theory explained that 3 b exists in equilibrium with two tautomers. The basis of the electronic absorptions was pursued through Time-Dependent Density-Functional Theory (TD-DFT). Analysis of the structural surfaces was inspected and the molecular electrostatic potential (MEP) demonstrated that the three functionalized compounds were relatively analogous in the electronic distributions. Furthermore, the electrophilic and nucleophilic centers lying on the molecular surfaces were probably playing a key-role in stabilizing the compounds through the nonclassical C−H⋅⋅⋅π interactions and hydrogen bonding. The impact of solvent polarity on absorption spectra were investigated via solvatochromic shifts. For instance, compound 3 c displayed a gradual shift of the maximum absorption to the red area when the solvent polarity was increased, recording a 21 nm of bathochromic shift. In contrast, no significant solvent-effect on 3 a and 3 b was observed. The solvation relation was pursued between Gutmann's donicity numbers the experimental λmax; exhibited almost positive linear performance with a minor oscillation, that ascribe to the possible weak interface between the molecules of solute and designated solvents. The bandgap energy of all products were assessed experimentally using optical absorption spectra following Tauc approach, giving −4.050 ( 3 a ), −3.900 ( 3 b ) and −3.210 ( 3 c ) eV. However, the ΔE were computationally figured out from TD-DFT simulation to be −4.258 ( 3 a ), −4.022 ( 3 b ) and −3.390 ( 3 c ) eV. 相似文献
2.
Physics of the Solid State - The phase transitions in the two-dimensional diluted Potts model with the number of spin states q = 3 are studied by computer simulation method. The systems... 相似文献
3.
Roopa K. P. Keshavamurthy K. Mahesh B. Veena K. P. Shankara B. S. Basavaiah K. 《Journal of Applied Spectroscopy》2022,89(4):809-818
Journal of Applied Spectroscopy - Three simple, sensitive, precise, and rapid spectrophotometric methods are developed and optimized for the assay of vardenafil in pharmaceutical formulations. The... 相似文献
4.
Temerdashev Z. A. Musorina T. N. Ovsepyan S. K. Korpakova I. G. 《Journal of Analytical Chemistry》2022,77(5):595-603
Journal of Analytical Chemistry - The work is dedicated to the determination of polyaromatic hydrocarbons (PAHs) in soils and bottom sediments by gas chromatography–mass spectrometry using... 相似文献
5.
JETP Letters - A simple fundamental modification of quantum key distribution protocols has been proposed: it is not required to protect the results of avalanche detectors from an eavesdropper, but... 相似文献
6.
JETP Letters - We present results of numerical investigations of high-order wave mixing/harmonic generation (HWM/HHG) with many-body interaction processes derived by a strong two-frequency circular... 相似文献
7.
Nayak Debasis Dora J. K. Ghosh Sudipto Adyam Venimadhav 《Journal of Solid State Electrochemistry》2022,26(5):1231-1239
Journal of Solid State Electrochemistry - Sodium-ion batteries have emerged as an exciting alternative to commercially dominant lithium-ion batteries for electric vehicles and other applications.... 相似文献
8.
Pirozerskii A. L. Charnaya E. V. Lee M. K. Chang L.-J. Naumov S. V. Domozhirova A. N. Marchenkov V. V. 《Physics of the Solid State》2022,64(2):80-84
Physics of the Solid State - The discovery of extreme magnetoresistance (MR) in nonmagnetic materials attracted attention to WTe2 semimetal. We studied MR in a single crystal of tungsten... 相似文献
9.
Dr. Behdad Aghelnejad Prof. Geoffrey Bodenhausen Dr. Philippe Pelupessy 《Chemphyschem》2022,23(3):e202100786
Diffusion processes can be followed directly by recording one-dimensional images of a selected slice at variable intervals after selective inversion of the magnetization. The resulting diffusion coefficients of H2O and DMSO are consistent with earlier studies at different temperatures, obtained by monitoring the attenuation of NMR signals as a function of the gradient amplitude in gradient echo sequences. 相似文献
10.
Megha Sen Chowdhury Dr. Selcuk Gumus Dr. Sanchari Dasgupta Dr. Ishani Majumder Dr. Abir Bhattacharya Dr. Debasis Das Dr. Jayanta Mukhopadhyay Dr. Debosreeta Bose Dr. Saumya Dasgupta Dr. Yuksel Akinay Dr. Madhumita Mukhopadhyay 《ChemistryOpen》2022,11(6):e202200033
We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol−1. 相似文献