Multiscale Simulation Methods for Nanomaterials

1. Overview of Multi-Scale Simulation Methods for Materials (SanatS. Mohanty and Richard B. Ross).
2. Influence of Water and Fatty Acid Molecules on QuantumPhotoinduced Electron Tunneling in Self-Assembled PhotosyntheticCenters of Minimal Protocells (A. Tamulis, V. Tamulis, H. Ziock,and S. Rasmussen).
3. Optimizing the Electronic Properties of Carbon Nanotubesusing Amphoteric Doping (Bob G. Sumpter and Vincent Meunier).
4. Using Order and Nanoconfinement to Tailor SemiconductingPolymers - A Combined Experimental and Multiscale ComputationalStudy (Michael L. Drummond, Bob G. Sumpter, Michael D. Barnes,William A. Shelton, Jr., and Robert J. Harrison).
5. Coarse Grain to Atomistic Mapping Algorithm: A Tool forMultiscale Simulations (Steven O. Nielsen, Bernd Ensing, Preston B.Moore, and Michael L. Klein).
6. Microscopic Insights into the Dynamics of Protein-SolventMixtures (Taner E. Dirama and Gustavo A. Carri).
7. Mesoscale Simulations of Surface Modified Nanospheres inSolvents (Sanat Mohanty).
8. Fixing Interatomic Potentials Using Multiscale Modeling: adhoc Schemes for Coupling Atomic and Continuum Simulations (CliffordW. Padgett, J. David Schall, J. Wesley Crill, and Donald W.Brenner).
9. Fully Analytic Implementation of Density Functional Theoryfor Efficient Calculations on Large Molecules (Rajendra R. Zope andBrett I. Dunlap).
10. Al Nanoparticles: Accurate Potential Energy Functions andPhysical Properties (Nathan E. Schultz, Ahren W. Jasper, DiveshBhatt, J. Ilja Siepmann, and Donald G. Truhlar).
11. Large-scale Monte Carlo Simulations for Aggregation,Self-Assembly and Phase Equilibria (Jake L. Rafferty, Ling Zhang,Nikolaj D. Zhuravlev, Kelly E. Anderson, Becky L. Eggimann, MatthewJ. McGrath, and J. Ilja Siepmann).
12. New QM/MM Models for Multi-scale Simulation of PhosphorylTransfer Reactions in Solution (Kwangho Nam, Jiali Gao, and DarrinM. York).
13. Modeling the Thermal Decomposition of Large Molecules andNanostructures (Marc R. Nyden, Stanislav I. Stoliarov, and Vadim D.Knyazev).
14. Predicting Dynamic Mesoscale Structure of CommerciallyRelevant Surfactant Solutions (Fiona Case).