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.
We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...
The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for whic ...
Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecula ...
A fundamental requirement for a renewable energy generation technology is that it should produce more energy during its lifetime than is required to manufacture it. In this study we evaluate the primary energy requirements of a prospective renewable energy ...
Anaerobic digestion of organic waste to methane gas (CH4) is an attractive method to produce renewable energy. Due to the trend towards the reuse of waste and away from fossil energy sources, this technology saw a worldwide development in the recent years. ...
The accuracy of nonscreened and screened hybrid functionals for the calculation of defect levels within the band gap is assessed for the As antisite in GaAs, the nature of which is well characterized experimentally. A set of functionals differing by the fr ...
Water and energy are the key resources required for both economic and population growth, and yet both are increasingly scarce. The distribution of water takes large amounts of energy, while the production of energy requires large amounts of water in proces ...
A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladd ...
We have measured the rovibrational levels in the electronic ground state of the water molecule at the previously inaccessible energies above 26000 cm-1. The use of laser double-resonance overtone excitation combined with laser-induced fluorescence (LIF) ph ...
District energy systems can potentially decrease the CO2 emissions linked to energy services, thanks to the implementation of large polygeneration energy conversion technologies connected to buildings over a network. To transfer the energy from these large ...
