Bonding and Charge Transfer in Metal-Organic Coordination Networks on Au(111) with Strong Acceptor Molecules
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.
By checking the chemistry underlying the concept of "supramolecular cluster catalysis" we identified two major errors in our publications related to this topic, which are essentially due to contamination problems. (1) The conversion of the "closed" cluster ...
The reactivity of phenolic compounds can be drastically affected by the electronic nature of substituents and by their positions in the aromatic ring. In this work, structure effect on the photoreactivity via TiO2 catalysis is studied using several substit ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
Several methods to address aromaticity in terms of nucleus-independent chem. shifts (NICS) are compared. These include NICS at the ring center NICS(0), NICS 1 .ANG. above the ring plane NICS(1), arom. ring current shielding (ARCS), and dissected NICS, i.e. ...
Individual MO (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chem. shifts (NICS) of arom. compds. can be computed by the widely used gauge-including AO (GIAO) method. Detailed analyses of magnetic shielding MO-N ...
This thesis is concerned with the theoretical study of the physical characteristics of metallic surfaces. Ab initio quantum calculations are performed to determine the electronic properties of clean elemental metal surfaces, fully accounting for the materi ...
2-, 3- And 4-Methoxytoluene can be selectively metalated at an O-adjacent ortho position when butylithium or tert-butyllithium in the presence of sodium (potassium) tert-butoxide or N,N,N',N",N"-pentamethyldiethylenetriamine are employed as reagents. In ...
We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...
We investigate the interaction of Ti atoms with thin films made of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) molecules by means of self-consistent electronic structure calculations within a generalized gradient approximated density-functional th ...
Experimental Al KL(23)V and Ni LMM Auger and high-resolution valence band XPS spectra of Al3Ni and AlNi3 alloys are presented and compared to the corresponding spectra of pure metals. The spectra are interpreted in terms of the results of the discrete-vari ...
