SCHNEIDER R ET AL: "Introduction to molecular dynamics", COMPUTATIONAL MANY-PARTICLE PHYSICS SPRINGER-VERLAG BERLIN, GERMANY, 2008, pages 3-40, XP002696504, ISBN: 978-3-540-74685-0SCHNEIDER R., SHARMA A. R. e RAI A. "Introduction to Molecular Dynamics".Computational Many-Particle Physics,...
We present an introduction to the chemical and computational aspects of the molecular dynamics (MD) simulation technique. Using just a few elementary ideas from classical mechanics and numerical analysis, and linear chains of identical particles as example systems, we take the reader through the steps...
An Introduction of Molecular Dynamics Simulation It has been received that molecular dynamics simulation is a powerful tool to elucidate molecular behavior and physical property based on atomic level thro... H Miyagawa,K Kitamura - 《J.synth.org.chem.jpn》 被引量: 1发表: 2009年 Mechanistic insig...
Introduction to Molecular Beams Gas Dynamics is devoted to the theory and phenomenology of supersonic molecular beams. The book describes the main physical idea and mathematical methods of the gas dynamics of molecular beams, while the detailed derivation of results and equations is accompanied by an...
Molecular mechanics can be used to supply the potential energy for molecular dynamics computations on large molecules. However, they are not appropriate (nor are most ab initio methods!) for bond-breaking reactions. Stretching Interactions Express energy due to stretching bonds as a Taylor series abo...
Introduction to Molecular Beam Gas DynamicsSannaGiovanni / TomassettiGiuseppe
Introduction to molecular dynamics simulation The lecture note introduces some basic theory and simulation methods for molecular dynamics models. Principles of statistical mechanics, which connect the trajectories of atoms to macroscopic quantities, will be presented along with the ... H Kumar,Maiti Praba...
We present some of the basic concepts and procedures which allow to perform ab-initio molecular dynamics calculations. The emphasis is given on writing the basic density functional theory equations and derive them for plane wave norm conserving pseudo-potential applications. The main features of the ...
Introduction to Molecular Beam Gas Dynamics - G. Sanna, G. Tomassetti (ICP, 2005) WW.pdf ...
Molecular Dynamics in Restricted Geometries Edited by Joseph Klafter and J. M. Drake This investigation of the chemistry and physics of complex systems focuses on the role of spatial restrictions on molecular movement. A practical source-book for researchers in chemical physics, chemical engineering,...