Representations and descriptors unifying the study of molecular and bulk systems
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.
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 ...
We derive a Bohmian trajectory-based quantum dynamics approach for the calculation of adiabatic and nonadiabatic quantum effects in ab initio on-the-fly molecular dynamics simulations. The method is designed for calculations in the full, unconstrained, pha ...
The polymeric complex [(NpO2Py5)(KI 2Py2)]n is prepared from dry "NpO 2Cl" by anion exchange with potassium iodide in pyridine affording the first convenient starting material for the development of NpO 2+ coordination chemistry in anhydrous organic media. ...
An analysis of a multiscale symmetric interior penalty discontinuous Galerkin finite element method for the numerical discretization of elliptic problems with multiple scales is proposed. This new method, first described in [A. Abdulle, C.R. Acad. Sci. Par ...
Highly ordered organic-inorganic mesostructured material containing regularly distributed phenols is synthesized by combining a direct synthesis of the functional material and a protection-deprotection strategy and characterized at a molecular level throug ...
Kinetic models contribute greatly to cost reduction during the process development phase and are also helpful for process monitoring and control purposes. Kinetic models describe the underlying reactions, mass transport and operating conditions of the reac ...
The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure property relationships of large chemical systems with particular emphasis on those associated with pi-conjugated fr ...
A method for automatic localization of objects in a mask. The method includes building a dictionary or atoms, wherein each atom models the presence of one object at one location and iteratively determining the atom of said dictionary which is best correlat ...
We derive equations of motion for the dynamics of anisotropic particles directly from the dissipative Vlasov kinetic equations, with the dissipation given by the double-bracket approach (double-bracket Vlasov, or DBV). The moments of the DBV equation lead ...
A novel method is elaborated for the electromagnetic scattering from periodical arrays of scatterers embedded in a polarizable background. A dyadic periodic Green's function is introduced to calculate the scattered electric field in a lattice of dielectric ...