Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Demetrios K. Papayannis"'
Autor:
Panagiota Zygouri, Konstantinos Spyrou, Demetrios K. Papayannis, Georgios Asimakopoulos, Evangelia Dounousi, Haralambos Stamatis, Dimitrios Gournis, Petra Rudolf
Publikováno v:
AppliedChem; Volume 2; Issue 2; Pages: 93-105
Ibuprofen is a non-steroidal, anti-inflammatory drug that is widely prescribed for its analgesic, antipyretic, and anti-inflammatory actions to treat pain, symptoms of rheumatoid arthritis and fever, but it is also known to cause stomach-related side
Publikováno v:
Microporous and Mesoporous Materials. 262:59-67
The reaction mechanism, of the ethanethiol transformation over acidic zeolite surface: ethanethiol-Hp-zeolite → Hp-zeolite + ethene + H2S, has been investigated computationally with the use of ab initio, density functional theory (DFT) and MM metho
Publikováno v:
Computational and Theoretical Chemistry. 1115:63-68
Two kinds of structures are identified for the [CH2XNO2·H2O] (X = H, F, Cl, Br, I) clusters, using ab initio and DFT computational techniques. The configurations of the resulting water complexes arise from the two different ways of possible hydrogen
Autor:
Konstantinos C. Vasilopoulos, Maria Anastasopoulou, Ioannis Koutselas, Michael A. Karakassides, Dimitrios F. Anagnostopoulos, Demetrios K. Papayannis
Publikováno v:
The Journal of Physical Chemistry B. 121:4610-4619
Strontium borophosphate glasses of composition xSrO·(1 – x)·[0.68B2O3·0.32P2O5], 0.40 ≤ x ≤ 0.68, have been prepared by fast quenching of high-temperature melts and studied using Raman spectroscopy. In order to comprehend and confirm the obt
The catalytic role of the water or acidic zeolite in the oxidation of BrCH 2 OH. A theoretical study
Publikováno v:
Chemical Physics. 479:53-62
We present a computational investigation of the catalytic activity of the water molecules or acidic zeolite in the oxidation of bromomethanol, coming from the degradation of brominated organic compounds in the natural environment. The role of the wat
Publikováno v:
Microporous and Mesoporous Materials. 226:1-9
The details of the bromine atom transfer mechanism from an ethyl bromide molecule to an O-bonded alkyl group, attached to the FAU zeolite wall, were elucidated, by means of Quantum Mechanical and Molecular Mechanical (QM/MM) calculations. The investi
Publikováno v:
Journal of biomedical materials research. Part B, Applied biomaterials. 107(2)
The spontaneous uptake of Ca
Publikováno v:
Reaction Kinetics, Mechanisms and Catalysis. 111:709-722
The adsorption enthalpies, Ξ”Had, of a series of alkyl chlorides in acidic (H-FAU) zeolite have been investigated using density functional theory (DFT) and molecular mechanics methods. Two models were employed to simulate the zeolite cluster, each
Publikováno v:
Computational and Theoretical Chemistry. 1163:112510
Computational studies on the reactions of the peroxy radical, CF3OCH2O2 , with the species HO2 and NO in the gas-phase are carried out, using ab initio and density functional theory methods. Formation of CF3OCH2OOH, through the attractive triplet sta
Publikováno v:
Computational and Theoretical Chemistry. 1019:18-22
A computational investigation of the catalytic activity of the water molecules in the OH initiated degradation mechanism of chloronitromethane is presented. The effect of the water solvated environment is shown to be so important that even single wat