Overview of Multi-Scale Simulation Methods for Materials | |
Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells | |
Optimizing the Electronic Properties of Carbon Nanotubes using Amphoteric Doping | |
Using Order and Nanoconfinement to Tailor Semiconducting Polymers - A Combined Experimental and Multiscale Computational Study | |
Coarse Grain to Atomistic Mapping Algorithm: A Tool for Multiscale Simulations | |
Microscopic Insights into the Dynamics of Protein-Solvent Mixtures | |
Mesoscale Simulations of Surface Modified Nanospheres in Solvents | |
Fixing Interatomic Potentials Using Multiscale Modeling: ad hoc Schemes for Coupling Atomic and Continuum Simulations | |
Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules | |
Al Nanoparticles: Accurate Potential Energy Functions and Physical Properties | |
Large-scale Monte Carlo Simulations for Aggregation, Self-Assembly and Phase Equilibria | |
New QM/MM Models for Multi-scale Simulation of Phosphoryl Transfer Reactions in Solution | |
Modeling the Thermal Decomposition of Large Molecules and Nanostructures | |
Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions | |
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