Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations
Related publications (122)
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...
Base-induced elimination (E2) and bimolecular nucleophilic substitution (S(N)2) are two of the most versatile reactions that are important in preparative organic chemistry. These stereospecific reactions are often found in direct competition with each othe ...
Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...
Collisions of excited neon atoms with ammonia molecules can lead to two reaction processes, dissociative ionisation and Penning ionisation. Both processes result in the ionisation of the ammonia molecule and redistribution of the electronic energy into the ...
Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizabil ...
Ozonation is a water treatment process for disinfection and/or micropollutant abatement. However, ozonation of bromide-containing water leads to bromate (BrO3-) formation, a potential human carcinogen. A solution for mitigating BrO3- formation during abate ...
In the present work the abatement of butyraldehyde (BUTY), dimethyl disulfide (DMDS) and their mixtures in gas phase was studied in continuous reactor at three different configurations: photocatalysis (TiO2 + UV), dielectric barrier discharge (DBD) plasma ...
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than Cartesian, bead coordinates. The curvilinear coordinates are used explicitly only when ...