Molecular Dynamics Study of Nano-structures - Darvish Ganji, Masoud;Memarian, Farzaneh;Dehghan, Maziar
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Nowadays, by improving the abilities of computers molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems including thousands atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum mechanics and molecular dynamics calculations. Molecular dynamics (MD) studies the…mehr

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Produktbeschreibung
Nowadays, by improving the abilities of computers molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems including thousands atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum mechanics and molecular dynamics calculations. Molecular dynamics (MD) studies the motion of a set of interacting atoms, molecules or particles. MD can extract experimental observables from the dynamics of the system by investigating the system motion.
Autorenporträt
M.D. Ganji is an Associate Professor of Nanochemistry at Islamic Azad University of Pharmaceutical Science in Tehran, Iran. His research interests are nano-scale simulations (DFT, NEGF-DFT, TD-DFT, MD and GCMC).