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О проекте | QChem.ru | Квантовая химия
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Темы | QChem.ru | Квантовая химия
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Научные конференции | QChem.ru | Квантовая химия
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Qchem.ruDA: 12 PA: 19 MOZ Rank: 33
Reactions of ozone with olefins and dienes: anharmonic …
The primary step of propene ozonolysis was studied using various quantum chemistry approaches including the M06-2X method, the double hybrid B2PLYP and PBEQIDH methods, and the coupled clusters method at the CCSD level with the aug-cc-pVDZ and aug-cc-pVTZ basis sets. Transition-state geometries, the energies of elementary steps of the reaction, …
Link.springer.comDA: 17 PA: 34 MOZ Rank: 54
Детерминизм в квантовой механике - Форум по физике - Вся …
1926 г. «Я (Эйнштейн) убеждён, что Вашей (Шредингера) формулировкой условий квантования Вы добились решающего успеха… а путь избранный Гейзенбергом, Борном (отрицание детерминизма), уводит в ...
Sfiz.ruDA: 7 PA: 19 MOZ Rank: 30
Alternative mechanism of thermolysis of diaminodinitroethylene …
Alternative mechanism of thermolysis of diaminodinitroethylene (FOX-7) B. E. Krisyuk &. T. M. Sypko. Russian Chemical Bulletin 70 , 424–426 ( 2021) Cite this article. 34 Accesses. 4 Citations. Metrics. Download to read the full article text.
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Effect of magnesium cluster size on Grignard reagent formation ...
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Worldscientific.comDA: 23 PA: 34 MOZ Rank: 63
Structure and electronic excitation spectra of low ... - ScienceDirect
The global structure optimization using the DFT-calibrated empirical potentials followed by the geometry optimization at the DFT level (BPW91/LANL2DZ) has been carried out in order to locate the low-lying isomers of Au n clusters (n = 2–20) modeling the sub-nanoparticles of the photocatalytic composite materials. The total energies, thermodynamic parameters and …
Sciencedirect.comDA: 21 PA: 38 MOZ Rank: 66
Kinetics and mechanism of ozone addition to ... - SpringerLink
The DSC method was used to study the low-temperature (77–280 K) ozonolysis of perfluoroleflns, tetrafluoroethylene (TFE) and hexafluoropropylene (HFP), in the direct interaction with ozone in the absence of solvents and oxygen. The values of activation energy (Ea/kJ mol−1), rate constants (k/L (mol s)−1), and the Arrhenius equation were obtained: for TFE k = 1.2 · …
Link.springer.comDA: 17 PA: 34 MOZ Rank: 59
Mechanism of thermolysis of hydroxylamino ... - SpringerLink
1,1-Diamino-2,2-dinitroethylene (DADNE or FOX-7, compound 1) is one of the most promising compounds for the fabrication of safe to handle explosives due to the high energy capacity with simultaneous thermal stability and low sensitivity to impact and friction [1,2,3,4,5].In spite of many works devoted to the thermolysis of 1, a detailed primary step mechanism of its …
Link.springer.comDA: 17 PA: 35 MOZ Rank: 61
Transition state structure of the reaction of homolytic dissociation …
Various mechanisms of the primary act of gas-phase monomolecular thermal decomposition of nitrobenzene were studied theoretically. The following reactions were considered: radical decomposition with dissociation of the C-N bond, nitro-nitrite rearrangement to trans-phenyl nitrite and cis-phenyl nitrite, elimination of nitrous acid, as well as formation of …
Link.springer.comDA: 17 PA: 34 MOZ Rank: 61
Quantum chemical calculation of the primary thermolysis
The primary thermolysis reactions of 1,1-diamino-2,2-dinitroethylene FOX-7 (1), one of the promising energetic materials, were studied. A number of competing reactions of the primary thermolysis step was calculated: nitro group elimination, rearrangement of the nitro group to the nitrite group, transfer of oxygen and hydrogen atoms to the neighboring carbon atom, …
Link.springer.comDA: 17 PA: 34 MOZ Rank: 62
Structural, electronic, and thermodynamic ... - Wiley Online Library
The clusters of bare TiO 2 and TiO 2 with linked organic ligands modeling polyorganic composites used as photocatalytic materials were studied using the density functional based tight binding (DFTB) electronic structure method with three parameter sets (trans3d, tiorg, and matsci) in comparison with results of B3LYP/6-31G(d,p) calculations, semiempirical methods PM6 and …
Onlinelibrary.wiley.comDA: 23 PA: 22 MOZ Rank: 57
Dictionary | PDF - Scribd
Dictionary - Free ebook download as Text File (.txt), PDF File (.pdf) or read book online for free. This is a dictionary file with all the words ever
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Anybody familiar with QChem? : chemistry
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Aviationweather.govDA: 19 PA: 50 MOZ Rank: 93
Structural, electronic, and thermodynamic properties of TiO 2 …
The clusters of bare TiO2 and TiO2 with linked organic ligands modeling polyorganic composites used as photocatalytic materials were studied using the density functional based tight binding (DFTB ...
Researchgate.netDA: 20 PA: 50 MOZ Rank: 34
[Intro QChem] p-electron in external magnetic field : chemhelp
[Intro QChem] p-electron in external magnetic field. Close. 2. Posted by 3 years ago [Intro QChem] p-electron in external magnetic field. Question: For an electron in p-orbital in hydrogen atom placed in a uniform magnetic field along the z-axis, find all possible angles that the angular momentum vector can make with z-axis. ...
Reddit.comDA: 14 PA: 50 MOZ Rank: 33
On the Mechanism of Thermal Decomposition of 1,1-Diamino-2,2 ...
PDF | On Mar 20, 2020, Boris Krisyuk and others published On the Mechanism of Thermal Decomposition of 1,1-Diamino-2,2-dinitroethene (FOX-7) and its Cyclic Derivatives | Find, read and cite all ...
Researchgate.netDA: 20 PA: 50 MOZ Rank: 32
Kinetics and mechanism of ozone addition to tetrafluoroethylene …
PDF | The DSC method was used to study the low-temperature (77–280 K) ozonolysis of perfluoroleflns, tetrafluoroethylene (TFE) and hexafluoropropylene... | Find, read and cite all the research ...
Researchgate.netDA: 20 PA: 50 MOZ Rank: 31
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