DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...
We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...
American Chemical Society2016
, , ,
The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...
Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, b ...
The establishment of thermal diffusion in an Ar-Kr Lennard-Jones mixture is investigated via dynamical non equilibrium molecular dynamics [G. Ciccotti, G. Jacucci, Phys. Rev. Lett. 35, 789 (1975)]. We observe, in particular, the evolution of the density an ...
The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...
Herein, we combined classical molecular dynamics (MD) and quantum mechanical/molecular mechanics (QM/MM) simulations to unravel the whole catalytic cycle of fatty acid amide hydrolase (FAAH) in complex with anandamide, the main neurotransmitters involved i ...
Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon sy ...
We show that concurrent atomistic/continuum displacement-coupling methods are inherently unstable in the context of fully dynamic problems at finite temperature. The fundamental origin of the instability is the displacement coupling of two material descrip ...
We have performed simulations of the principal deuterium Hugoniot curve using coupled electron-ion Monte Carlo calculations. Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the Hugoniot, ...
