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Atomistic simulations of nucleosomes
WIREs Computational Molecular Science, 2013AbstractNearly a dozen all‐atom molecular dynamics (MD) simulations of the nucleosome have been performed. Collectively, these simulations provide insights into the structure and dynamics of the biomolecular complex that serves as the fundamental folding unit of chromatin.
Mithun Biswas +2 more
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Atomistic Nanodevice Simulation
Solid State Phenomena, 2005There now a large variety of methods exists for the elaboration of nanoobjects and nanodevices. At the same time the reduction in size together with the improvement of theoretical techniques and computational power should allow efficient quantitative simulation of these objects. Such predictive simulation is highly needed since it can serve as a useful
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Atomistic simulation of nanodevices
2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2016As the dimensions of electronic devices, especially transistors, are getting smaller and smaller, novel modeling approaches must be developed to reveal the physics and predict the performance of not-yet-fabricated ultra-scaled components. In this paper the basic requirements to simulate nanoscale devices are first reviewed before introducing a ...
Mathieu Luisier +3 more
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2015
Atomistic simulations are theoretical and computational modeling tools for interpreting what happens at the atomic scale in solids, liquids, molecules and plasmas. Atomistic simulations, such as phonon calculations, free-energy optimizations (molecular mechanics), molecular dynamics (MD), Monte Carlo simulations, and crystal structure prediction, are ...
Tocci, E.
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Atomistic simulations are theoretical and computational modeling tools for interpreting what happens at the atomic scale in solids, liquids, molecules and plasmas. Atomistic simulations, such as phonon calculations, free-energy optimizations (molecular mechanics), molecular dynamics (MD), Monte Carlo simulations, and crystal structure prediction, are ...
Tocci, E.
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‘Atomistic’ simulation of ultra-submicron MESFETs
Microelectronics Journal, 2003The effects of a discrete random dopant distribution on the MESFET characteristics were investigated using device simulation. The first three moments of the Boltzmann equation coupled to the Poisson equation are solved self-consistently. The model accounts for hot-electron effects, degeneracy and surface-states effects.
K. F. Vaz +3 more
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Scaling of atomistic fluid dynamics simulations
Physical Review E, 2008We have performed a series of large-scale atomistic simulations of the Rayleigh-Taylor instability including up to 5.7 x 10(9) particles and spanning time and length scales of up to 170 ns and 45 microm , respectively. The results suggest that atomistic fluid dynamics simulations exhibit the same scaling as solutions of the continuum Navier-Stokes ...
Kai, Kadau +3 more
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Fundamentals of Atomistic Simulations
2006Fundamentally, materials derive their properties from the interaction between their constituent atoms. These basic interactions make the atoms assemble in a particular crystalline structure. The same interactions also define how the atoms prefer to arrange themselves in the dislocation core.
Vasily Bulatov, Wei Cai
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Atomistic simulation of macromolecules
2005This thesis focuses on the atomistic simulation of polymers/dendrimers material properties and development/applications of Monte Carlo methods for macromolecules. The main topics and their outlines are listed as following. 1) Structures and properties of crystalline polymers from theory.
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