First-Principles Statistical Mechanics of Multicomponent Crystals
Related publications (47)
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.
The use of ultrasound to measure elastic field parameters as well as to detect cracks in solid materials has received much attention, and new important applications have been developed recently, e.g., the use of laser generated ultrasound in non-destructiv ...
We present a fully Hamiltonian and computationally efficient scheme to include the electrostatic effects due to the classical environment in a Car-Parrinello mixed quantum mechanics/mol. mechanics (QM/MM) method. The polarization due to the MM atoms close ...
We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ''generalized Wannier functions'' we mean a set of localized orthonormal orbitals spanning the ...
A method is introduced for reducing the degrees of freedom in simulations of mechanical behavior of materials without sacrificing important physics. The method essentially combines the quasicontinuum (QC) method with continuum defect models such as the dis ...
Reaction of 1,1'-bis(diphenylphosphino)binaphthol (BINAPO, 1) with [RuCl2(η6-arene)]2 in methanol leads to dinuclear BINAPO-bridged Ru compounds [{RuCl2(η6-p-cymene)}2-(μ-BINAPO)], 2a, in ne ...
Mechanics of porous media is the study of porous materials whose mechanical behaviour is significantly influenced by the pore fluid. This handout is devoted to the theory of deformation, strength, flow and multiphase coupling in porous media. The mechanics ...
The known solid-state structure of cyclo(β-HAla)4 was used to model the structure of the cyclo-β-tetrapeptide (β-HPhe-β-HThr-β-HLys-β-HTrp) as a prospective somatostatin mimic. The synthesis started with the N-protected natural amino acids Boc-Phe-OH, Boc- ...