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Richard B. Ross, PhD, has been a member of 3M Company's Corporate Materials Modeling Group since 1997. Dr. Ross's research at 3M focuses on applying computational chemical modeling methods to a wide range of research applications. He has coauthored thirty-three scientific articles, including five book chapters, and coedited a symposium proceedings book.
Sanat Mohanty, PhD, is a research scientist at 3M Company's Corporate Research Lab, focusing on the development of materials by manipulating self-assemblies of small molecules. Dr. Mohanty has written more than a dozen peer-reviewed journal papers, three book chapters, plus a chapter in the Encyclopedia of Chemical Processing on mesoscale modeling and analysis.
Contributors | p. vii |
Preface | p. xi |
Overview of Multiscale Simulation Methods for Materials | p. 1 |
Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells | p. 9 |
Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping | p. 29 |
Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study | p. 47 |
Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations | p. 73 |
Microscopic Insights into the Dynamics of Protein-Solvent Mixtures | p. 89 |
Mesoscale Simulations of Surface-Modified Nanospheres in Solvents | p. 127 |
Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc Schemes for Coupling Atomic and Continuum Simulations | p. 141 |
Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules | p. 157 |
Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties | p. 169 |
Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria | p. 189 |
New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution | p. 201 |
Modeling the Thermal Decomposition of Large Molecules and Nanostructures | p. 219 |
Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions | p. 245 |
Index | p. 271 |
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