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RISNon-equilibrium ensemble method: A quantum-statistical-mechanical approach
The non-equilibrium ensembles method has been applied to Boltzmann quantum-kinetic equation. We used the quantum-kinetic equation governing the density matrix, which has been proposed by Ogul and Eren, J Chem Phys, 105 ...
Non-equilibrium statistical thermodynamics perturbation theory: A new approach to Maxwell molecules
A new non-equilibrium statistical thermodynamics perturbation theory was developed which could be applied in parallel to equilibrium statistical thermodynamics perturbation theory. The present method is based on the ...
The heat capacities from analytical distribution functions
The heat capacities and Joule-Thomson coefficients have been evaluated using three known....
Preyssler s anion, [NAP5W30O110] 14-, as an efficient catalyst for the selective synthesis of geminal diacetates
The highlyselective catalytic synthesis of gem-bis( acyloxy)-alkanes has been studied using preyssler catalyst....
The sound velocities in dense fluids from distribution functions
The sound velocities and adiabatic compressibilities in dense fluids have been evaluated using three known analytical....
Determination of potential energy functions and calculation transport properties of oxygen and nitri
The potential energy functions of oxygen and nitric oxide have been detd. via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain the anal. potential forms. The potentials reproduce ...
Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III),[Al-III(OH)(6)Mo6O18](3-)
Abstract
Optimized geometries and vibrational frequencies were calculated for the hexamolybdoaluminate(III), [AlIII(OH)6Mo6O18]3−, Anderson-type
heteropolyanion with the HF, B3LYP, B3PW91, B3P86 and B1LYP ...
A Study on the Role of Ethylene Glycol to Alcohol Ratio on Synthesize of Nano Size SnO2
A Study on the Role of Ethylene Glycol to Alcohol Ratio on Synthesize of Nano Size SnO2
Catalytic Performance of Preyssler Anion in Selective Oximation of Aromatic Aldehydes
Preyssler catalyst, H14[NaP5W30O110], catalyzes the aldoximation of aromatic aldehydes for the synthesis of Z-isomers in conventional manner and under microwave irradiation. both pure acid and silica supported catalysts ...
Keggin Heteropolyacid Catalyzed Synthesis of Isoxazolo-[5,4-d] pyrimidine-4,6(5H,7H)-diones at room temperature
Isoxazolo[5,4-d]pyrimidine-4,6(5H,7H) diones 2a-2f have been synthesized from the reaction of ethyl 5-amino-3-methyl-4-isoxazole carboxylate(1) with aryl isocyanates in the presence of keggin heteropolyacid H3[PW12O40] as ...