Related papers: Pyrolytic elimination of ethylene from ethoxyquino…
In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…
Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
In order to better understand the thermal decomposition of polycyclanes, the pyrolysis of tricyclodecane has been studied in a jet-stirred reactor at temperatures from 848 to 933 K, for residence times between 0.5 and 6 s and at atmospheric…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
The thermal decomposition of n-dodecane, a component of some jet fuels, has been studied in a jet-stirred reactor at temperatures from 793 to 1093 K, for residence times between 1 and 5 s and at atmospheric pressure. Thermal decomposition…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…
[Abridged] Ethylene oxide and its isomer acetaldehyde are important complex organic molecules because of their potential role in the formation of amino acids. Despite the fact that acetaldehyde is ubiquitous in the interstellar medium,…
We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that…
Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt %…
This paper presents the results of a theoretical and experimental study of plasma-assisted reforming of ethanol into molecular hydrogen in a new modification of the "tornado" type electrical discharge. Numerical modeling clarifies the…
Alternative synthetic fuels can be produced by renewable energy sources and represent a potential route for solving long-term energy storage. Among them, oxygenated fuels have the advantage of significantly reducing pollutant emissions and…
Photoelectron photoion coincidence spectroscopy has been used to measure the threshold photoelectron spectrum of 1-ethynylpyrene and to obtain the breakdown graph describing the dissociation of the 1-ethynylpyrene cation. The threshold…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
[Abridged] We present a detailed study of the physical properties of the molecular gas in a sample of 18 molecular gas-rich early-type galaxies (ETGs) from the ATLAS$ 3D sample. Our goal is to better understand the star formation processes…
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the…
We study the exciton gas-liquid transition in GaAs/AlGaAs coupled quantum wells. Below a critical temperature, Tc=4.8K, and above a threshold laser power density the system undergoes a phase transition into a liquid state. We determine the…
The eikonal reaction theory (ERT) proposed lately is a method of calculating one-neutron removal reactions at intermediate incident energies in which Coulomb breakup is treated accurately with the continuum discretized coupled-channels…