DFT calculations of NH3 adsorption and dissociation on gallium-rich GaAs(001)-4×2 surface
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.
Lead and arsenic are among the designated chemicals of major concern by the World Health Organization, they affect millions of people worldwide with both acute and chronic effects on human health. In the current study, mixed matrix membranes (MMMs) were fa ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...
Single amino acids are present in blood plasma and are the building blocks of larger organic residues. Their interaction with surfaces is therefore crucial for biomedical applications in contact with blood. In this work, we use well-tempered metadynamics t ...
Atomistic simulation methods, namely molecular dynamics and well-tempered metadynamics, are used in this thesis to investigate apatite formation from different aspects. First, ions which are more abundant in SBFs under physiological conditions were identif ...
Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...
We report a combined experimental and theoretical study comparing methane dissociation on three di erent platinum surfaces Pt(111), Pt(211), and Pt(110)-(1 × 2). Re ection absorption infrared spectroscopy (RAIRS) was used to detect chemisorbed methyl speci ...
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 ...
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...
We use Ca doping during growth of one- and two-monolayer-thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunnelingmicroscopy. For thiswe combine atomic resolution images of the bare MgO layer with images of t ...
