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81.
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Madhur Babu Singh Pallavi Jain Jaya Tomar Vinod Kumar Indra Bahadur Dinesh Kumar Arya Prashant Singh 《印度化学会志》2022,99(5):100433
In the present work, we have designed three molecules, acyclovir (A), ganciclovir (G) and derivative of hydroxymethyl derivative of ganciclovir (CH2OH of G, that is D) and investigated their biological potential against the Mpro of nCoV via in silico studies. Further, density functional theory (DFT) calculations of A, G and D were performed using Gaussian 16 on applying B3LYP under default condition to collect the information for the delocalization of electron density in their optimized geometry. Authors have also calculated various energies including free energy of A, G and D in Hartree per particle. It can be seen that D has the least free energy. As mentioned, the molecular docking of the A, G and D against the Mpro of nCoV was performed using iGemdock, an acceptable computational tool and the interaction has been studied in the form of physical data, that is, binding energy for A, G and D were calculated in kcal/mol. It can be seen the D showed effective binding, that is, maximum inhibition that A and G. For a better understanding for the inhibition of the Mpro of nCoV by A, G and D, temperature dependent molecular dynamics simulations were performed. Different trajectories like RMSD, RMSF, Rg and hydrogen bond were extracted and analyzed. The results of molecular docking of A, G and D corroborate with the td-MD simulations and hypothesized that D could be a promising candidate to inhibit the activity of Mpro of nCoV. 相似文献
84.
Mathan Kumar Shanmugaiah Kesavan Mokkandi Palsamy Ravi Lokesh Indra Gandhi N. Liviu Mitu Rajesh Jegathalaprathaban Rajagopal Gurusamy 《应用有机金属化学》2019,33(3)
Among the bio‐metals, copper derivatives of O, N, S donor salicylaldehyde thiosemicarbazones have been obtained large interest due to their potential biological applications. Multisubstituted thiosemicarbazone ligand HL derived, new ternary Cu (II) complexes of [Cu(L)(bpy)] ( 1 ) and [Cu(L)(phen)] ( 2 ) (where, bpy is 2,2′‐bipyridine and phen is 1,10‐phenanthroline) have been synthesized and characterized using different physico‐chemical techniques. Complexes 1 and 2 are structurally characterized by single crystal X‐ray diffraction analysis, which reveals the trigonal bipyramidal distorted square based pyramid geometry of both the complexes 1 and 2 with ONS‐donor thiosemicarbazone bonded at the upper plane. The ground state electronic structures of complexes 1 and 2 have been investigated by using DFT/B3LYP theoretical evaluation with 6‐31G (d,p) and LANL2DZ basis set. The affinity towards DNA and human serum albumin has been evaluated using computational docking analysis and complex 2 exposes significant binding ability towards DNA and human serum albumin, because of its immense hydrophobicity. Consequently, complex 2 have higher antimicrobial in addition to the cytotoxic activity than complex 1 and free ligand HL under visible light. Along with, their apoptosis pathway of cytotoxicity has been evaluated by fluorescent microscopic analysis using acridine orange/ethidium bromide (AO/EB) stains. From these preliminary investigations, we believe that complex 2 can play a role as a more robust pharmacological agent. 相似文献
85.
86.
Bimlesh Lochab Indra K. Varma Jayashree Bijwe 《Journal of Thermal Analysis and Calorimetry》2012,107(2):661-668
A new class of thermoset polymers was synthesized based on agrochemical renewable cardanol—a by-product of cashew nut industry.
A solventless synthesis of bisbenzoxazine monomers based on bisphenol-A (b) and aniline (abbreviated as Bzb-A) and cardanol
(c) with diamines namely bis-(4-(4-aminophenoxy)phenyl)ether (HP), bis-(3-(4-aminophenoxy)phenyl)ether (HM), 4,4′-diaminodiphenylsulphone
(DDS) and 2,2-bis(4-(4-aminophenoxy)phenyl)propane (BA) was carried out. The benzoxazine monomers (Bzc-HP, Bzc-HM, Bzc-DDS
and Bzc-BA) were characterized by 1H-NMR and FTIR spectroscopy. The curing exotherm depended on the structure of the monomers. The onset curing temperature (T
o) was lowest for Bzb-A (460 K) and highest in Bzc-HM (518 K). The decomposition temperature for 5% mass loss (T
5%) of resins followed the order PBzb-A < PBzc-DDS < PBzc-BA < PBzc-HM ≈ PBzc-HP. The materials showed their potential as adhesives.
Lap shear strength on steel plates followed the trend PBzc-DDS < PBzc-HM < PBzc-BA < PBzc-HP. 相似文献
87.
Synthesis of two ent-kaurane diterpene glycosides, steviol 19-O-β-D-glucopyranosiduronic acid (steviol glucuronide, 5), and 13-hydroxy ent-kaur-16-en-19-oic acid-β-D-glucopyranosyl ester (7) has been achieved from a common starting material, steviol, using phase transfer catalyst. Also, synthesis of an additional 17-nor-ent-kaurane glycoside, namely 13-methyl-16-oxo-17-nor-ent-kauran-19-oic acid-β-D-glucopyranosyl ester (10) was performed using the starting material isosteviol and similar synthetic methodology. Synthesis of all three steviol glycosides was performed using straightforward chemistry and their structures were characterized on the basis of 1D and 2D NMR as well as mass spectral (MS) data. 相似文献
88.
89.
Bimlesh Lochab Indra K. Varma Jayashree Bijwe 《Journal of Thermal Analysis and Calorimetry》2010,102(2):769-774
A novel benzoxazine monomer (Bz-C) based on agrochemical renewable resource—cardanol (by-product of cashew nut tree, Anacardium occidentale) was synthesized. Bz-C, a liquid monomer, was used as reactive diluent for the solventless synthesis of bisphenol-A benzoxazine
monomer (Bz-A). Benzoxazine monomer based on cardanol and bisphenol-A in 3:1, 1:1 and 1:3 blend ratio were prepared by this
method. The resins had Brookfield viscosity at 316 K in the range of 145–81,533 mPa s. The resins were characterized by 1H-NMR, FTIR and elemental analysis. Curing characteristics were studied by DSC analysis. Thermal stability of cured resins
was found to improve with increase in Bz-C content in the blends. 相似文献