Session Index

Session B24: Focus Session: Multiscale Modeling - Methodology and applications

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Abstracts
Sponsoring Units: DCOMP DMP
Chair: Jincheng Du, University of North Texas
Room: D167


Monday, March 21, 2011
11:15AM - 11:51AM

 B24.00001: Recent Advances in Accelerated Molecular Dynamics Methods
Invited Speaker: Arthur Voter

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Monday, March 21, 2011
11:51AM - 12:27PM

 B24.00002: Multiscale (atomistic to mesoscopic) modeling of carbon nanotube materials
Invited Speaker: Leonid Zhigilei

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Monday, March 21, 2011
12:27PM - 12:39PM

 B24.00003: Toward Distinct Element Method Simulations of Carbon Nanotube Systems
Evgeniya Akatyeva , Tyler Anderson , Ilia Nikiforov , David Potyondy , Roberto Ballarini , Traian Dumitrica

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Monday, March 21, 2011
12:39PM - 12:51PM

 B24.00004: Coarse-Grained Monte Carlo Simulations of Continuous Systems
Xiao Liu , Warren Seider , Talid Sinno

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Monday, March 21, 2011
12:51PM - 1:03PM

 B24.00005: Quantum-mechanical and QM/MM simulations of proton dissociation free energies in solution
Noam Bernstein , Csilla Varnai , Monika Fuxreiter , G\'abor Cs\'anyi

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Monday, March 21, 2011
1:03PM - 1:15PM

 B24.00006: Understanding Vibrational Spectra of Silicon Nanocrystals
Dundar Yilmaz , Cem Sevik , Ceyhun Bulutay , Tahir Cagin

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Monday, March 21, 2011
1:15PM - 1:27PM

 B24.00007: \textit{Ab initio} study of the \textit{thermodynamic properties and the} phonon calculations of Zircon and Reidite
Mrunalkumar Chaudhari , Jincheng Du

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Monday, March 21, 2011
1:27PM - 1:39PM

 B24.00008: One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte-Carlo simulations
Paul Patrone , T.L. Einstein , Dionisios Margetis

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Monday, March 21, 2011
1:39PM - 1:51PM

 B24.00009: Real-time visualization of excited-state dynamics in molecular chains
Yonghui Li , Carsten Ullrich

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Monday, March 21, 2011
1:51PM - 2:03PM

 B24.00010: Thermal conductivity of bulk crystals from first-principles lattice dynamics
Keivan Esfarjani , Junichiro Shiomi , Gang Chen

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Monday, March 21, 2011
2:03PM - 2:15PM

 B24.00011: Optimizing laser pulses for controlled excitation of materials and molecules
Roland Allen

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