Design of Molecules and Materials for Applications in Clean Energy, Catalysis and Molecular Machines Through Quantum Mechanics, Molecular Dynamics and Monte Carlo Simulations

Design of Molecules and Materials for Applications in Clean Energy, Catalysis and Molecular Machines Through Quantum Mechanics, Molecular Dynamics and Monte Carlo Simulations

We use a multiparadigm, multiscale strategy based on quantum mechanics (QM), first-principles QM-based molecular mechanics (MD) and grand canonical Monte Carlo (GCMC) to rationally design new molecules and materials for clean energy (H<sub>2</sub> and CH<sub>4</sub> storage),...

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Bibliographic Details
Main Author: Mendoza-Cortes, Jose Luis
Format: Others
Published: 2012
Online Access:https://thesis.library.caltech.edu/7091/1/JoseMendozaCortes_Thesis.pdf
Mendoza-Cortes, Jose Luis (2012) Design of Molecules and Materials for Applications in Clean Energy, Catalysis and Molecular Machines Through Quantum Mechanics, Molecular Dynamics and Monte Carlo Simulations. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/PQ74-HK88. https://resolver.caltech.edu/CaltechTHESIS:05292012-220632933 <https://resolver.caltech.edu/CaltechTHESIS:05292012-220632933>

Internet

https://thesis.library.caltech.edu/7091/1/JoseMendozaCortes_Thesis.pdf
Mendoza-Cortes, Jose Luis (2012) Design of Molecules and Materials for Applications in Clean Energy, Catalysis and Molecular Machines Through Quantum Mechanics, Molecular Dynamics and Monte Carlo Simulations. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/PQ74-HK88. https://resolver.caltech.edu/CaltechTHESIS:05292012-220632933 <https://resolver.caltech.edu/CaltechTHESIS:05292012-220632933>

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