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477.067  Articles
1 of 47.708 pages  |  10  records  |  more records»
The corrosion inhibition performance of 4-hydrocoumarin derivatives has been studied using weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization, and electrochemical frequency modulation techniques. However, experimental studie... see more

This research aims to calculate energetics parameters, hydrogen bonding, characteristics local hydration, and proton transfer in phosphorylated nata de coco (NDCF) membrane using ab initio method. The minimum energy structure of NDCF membranes and the add... see more

Due to the biological effects of phenolic acid components, polyphenol- -rich foods are a significant part of human and animal diets. In this study, the acidity constants of caffeic acid (3,4-dihydroxycinnamic acid) in binary mixtures of ethanol–water were... see more

Ab initio molecular orbital calculations on the interaction between Copper(I) and 5-nitrotetrazolate anion were done using different basis sets, at the HF, B3LYP and MP2 levels of theory. Three minima were found to 1A, 1B and IC structures of Cu(I)-5-NTz ... see more

This paper revisits discussions on needs assessment of language courses for non-native English speakers (NNES) prior to ab initio flight training, or initial flight training, in English-speaking environments. The growing need for pilots in areas of the wo... see more

Molecular structures were optimized for the calix[4]arene by ab initio method at the Hartree-Fock level of theory using LANL2DZ and 6-311G basis sets. Conformational equilibrium of four calix[4]arene conformers are reported. The results are compared with ... see more

Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene. The structures of four types (cone, partial cone, 1,2-alternate and 1,3-alternat... see more

Monte Carlo simulations were performed for I-, Br- and Cl-, in water using ab initio pair potential. The systems consisting of one anion in 215 solvent molecules have been simulated at 298 K. Anion-water pair potentials have been newly developed based on ... see more

Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock leve... see more

1 of 47.708 pages  |  10  records  |  more records»