The acidity of chloro-substituted benzenes: a comparison of gas phase, Ab initio, and kinetic data
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.
Understanding the relation between the gas-phase structure of biological molecules and their solution-phase structure is important when attempting to use gas-phase techniques to address biologically relevant questions. Directly after electrospray ionizatio ...
The relative basicities of aryllithiums bearing methoxy, chlorine, fluorine, trifluoromethyl and trifluoromethoxy substituents at the ortho, meta, and para positions have been assessed. To this end, two aryllithiums of comparable basicity were equilibrated ...
We generalise the recently developed phase integration method (PIM) to obtain a computable approximation of the Kubo expression for quantum time correlation functions. Our scheme combines exact sampling of the quantum thermal density with classical dynamic ...
Gas-solid catalytic reaction systems depend on a combination of several dynamic eects, such as mass transfer, chemisorption and surface reactions taking place simultaneously. In this master thesis, the extension of the method of extent-based model identica ...
Motivated by recent nuclear magnetic resonance experiments on ZnCu3(OH)(6)Cl-2, we present an exact-diagonalization study of the combined effects of nonmagnetic impurities and Dzyaloshinskii-Moriya (DM) interactions in the s = 1/2 kagome antiferromagnet. T ...
When a tetrathiofulvalene (TTF) crystal is placed onto a 7,7,8,8‐tetracyanoquinodimethane (TCNQ) crystal at room temperature, a highly conducting layer is formed. In this study, we explore to what degree this is due to physical contact or transfer by subli ...
Polyiodides have been transferred intact from acetonitrile solution to the gas phase and analyzed by mass spectrometry. A range of ions were observed, including I-11, I-13, and I-15, which have higher iodine/iodide ratios than any previously ...
The physical chemistry of bio molecules in the gas phase is progressing at a rapid pace. One of the most promising areas is the determination of the conformations of biologically important molecules. Quantitative determination of their relative energies is ...
A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion ...
The study considers the prediction of the entrained liquid fraction in adiabatic gas-liquid annular two-phase flow in vertical pipes. Nine empirical correlations have been tested against an experimental data bank drawn together in this study containing 150 ...