Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
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.
Picosecond transient reflectometry and dynamic grating techniques have been applied to investigate the perpendicular and parallel transport of optically excited carriers in strained-layer Si0.83Ge0.17/Si superlattices. We present results of the carrier amb ...
The structure and properties of vacancy loops (VIs) and stacking-fault tetrahedra (SFTs) in copper have been studied by computer simulation using a long-range pair interatomic potential (LRPP), obtained from the generalized pseudopotential theory, and a ma ...
SFIO, Parallel File Striping for MPI-I/O Emin Gabrielyan EPFL, Computer Science Dept. Peripheral Systems Lab. Emin.Gabrielyan@epfl.ch Abstract This paper presents the design and evaluation of a Striped File I/O (SFIO) library for parallel I/O in an MPI env ...
To analyze new, parallel computers, developers must rapidly simulate designs running realistic workloads. Historically, direct execution and a parallel host have accelerated simulations, although these techniques have typically lacked portability. Through ...
A review. Ab initio mol. dynamics (MD) allows realistic simulations to be performed without adjustable parameters. In recent years, the technique has been used on an increasing no. of applications to biochem. systems. Here we describe the principles on whi ...
A run-time visualization and solution-steering tool, TPview, has been developed to overcome difficulties commonly encountered with large-scale numerical simulations on high-performance parallel computer systems. TPview provides the interface between the pa ...
In this paper, methods and algorithms are presented for an efficient slicing process specifically designed for microstereolithography, a high-resolution rapid prototyping technology. Modifications are given for different implementation environments (FPU, P ...
A review with 184 refs. The authors review the principles of the Car-Parrinello method for ab initio mol. dynamics (AIMD) simulations by first outlining the foundations of the method based on d. functional theory, plane wave basis sets and pseudopotentials ...
We have performed ab initio mol. dynamics simulations based on d. functional theory to characterize the structural, electronic, and dynamic properties of the three major isomeric forms of the title compd. In agreement with exptl. results, calcns. with two ...
The use of a high-performance parallel computer system has been investigated to compute the incompressible flow and mixing efficiency of a static mixer. The flow computation is performed using a conventional Eulerian approach, by resolving the governing fl ...
