Computational Molecular Science and Engineering Forum |
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| Session 669 - Recent Advances in Molecular Simulation Methods II | |||
| We seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include but are not limited to Monte Carlo, molecular dynamics, Brownian Dynamics, Dissipative Particle Dynamics and quantum mechanical methods, as well as novel concepts and methods in multi-scale modeling in space and/or time. | |||
| Chair: | Roland Faller | ||
| CoChair: | Marcus G. Martin | ||
| CoSponsor(s): | Thermodynamics and Transport Properties |
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| 669a | Efficient Potential of Mean Force Calculations through Monte Carlo Simulations Lorant Janosi, Manolis Doxastakis |
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| 669b | Rigorous Algorithms for Ensemble Overlap and Model Development Using the Relative Entropy M. Scott Shell |
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| 669c | A Fast Heuristic for Predicting Ordered Arrangements of Strongly Interacting Particles Eric Jankowski, Sharon C. Glotzer |
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| 669d | Development and Application of a Hybrid Method Involving Interpolation and Ab Initio Calculations for the Determination of Transition States Anthony Goodrow, Alexis T. Bell, Martin Head-Gordon |
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| 669e | Multicomponent Gauge Cell Monte Carlo Method: Determination of ChEmical Potentials in Dense and Inhomogeneous Systems Aleksey Vishnyakov, Alexander V. Neimark |
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| 669f | Including Convection In Lattice Kinetic Monte Carlo Simulations Matthew H. Flamm, Scott L. Diamond, Talid R. Sinno |
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| 669g | New Techniques for Simulating Crystals Martin B. Sweatman |
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