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33.385  Articles
1 of 3.339 pages  |  10  records  |  more records»
The high application of Poly(styrene-maleic acid) (PSMA) in an aqueous environment, such as biomedical purposes, makes the interaction between PSMA and water molecules interesting to be investigated. This study evaluated the conformation, the hydrogen bon... see more

Quantum chemical studies have been carried out on the Fe(en)2(NCS)2 (en = ethylenediamine) complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlation functional (B3LYP) and non-hybrid method (BLYP). Calculations were perf... see more

It is obvious to harness the intermittent renewable energy resources, energy storage applications, such as a lithium-ion battery, are very important. a?type MnO2 is considered as an attractive cathode material for lithium-ion battery due to its relatively... see more

Structural and thermodynamic parameters of the studied virgin polymeric matrices poly e-caprolactone (PCL), Chitosan (Chi) and their polymer blend were investigated using theoretical density functional theory (DFT). Thermodynamic functions were calculated... see more

We report accurate Ab Initio studies of the dipole polarizabilities of fulvene at both the Hartree Fock HF and density functional (BLYP formulation) levels of theory. The molecular geometry was optimized with the following basis sets; STO-3G, 6-3 lG, 6-3 ... see more

It is obvious to harness the intermittent renewable energy resources, energy storage applications, such as a lithium-ion battery, are very important. a?type MnO2 is considered as an attractive cathode material for lithium-ion battery due to its relatively... see more

Density functional theory (DFT) calculations have been performed to investigate the 2° alcohol oxidation to acetophenone catalyzed by the CuI/L-Proline-2,2,6,6- tetramethylpiperidinyloxy (TEMPO) catalyst system. Seven possible pathways (paths A?F) are pre... see more

This paper investigated the structural, optical, electronic and thermal characteristics of SrSnO3 perovskites that were calculated using the density functional theory. Software called WEIN2K is used to perform the calculation. According to our calculation... see more

Structural and spectroscopic properties of quinolizidine alkaloids lupinine and epilupinine stereoisomers were studied theoretically. The influence of the calculation method and structural change in the molecule on the results of geometry and other proper... see more

1 of 3.339 pages  |  10  records  |  more records»