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1 Modeling Formation and Stability of Fluorescent Defects in Wide-Bandgap Semiconductors [学位论文]

作者:Kuate Defo, Rodrick, Kaxiras, Efthimios   

论文开放时间:2020

关键词:density functional theory;kinetic Monte Carlo;...

培养单位:University:Havard University

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2 Computational Prediction of Transport Properties in Battery Materials [学位论文]

作者:Yang, ShengMao, Xiaoming   

论文开放时间:2017

关键词:density functional theory;intrinsic defects conductivity;...

培养单位:University of Michigan

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3 First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications [学位论文]

作者:Shi, GuangshaQi, Liang   

论文开放时间:2017

关键词:density functional theory;electronic structure;...

培养单位:University of Michigan

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4 Modeling of Hot Electron Driven Reactions Over Localized Surface Plasmon Resonance-Active Nanoparticles. [学位论文]

作者:Morabito, Matthew PatrickSchwank, Johannes W   

论文开放时间:2016

关键词:photocatalysis;density functional theory;...

培养单位:University of Michigan

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5 Electron-proton nonadiabaticity: characterization and development of non-Born-Oppenheimer electronic structure methods [学位论文]

作者:Sirjoosingh, Andrew   

论文开放时间:2014

关键词:proton-coupled electron transfer;quantum chemistry;...

培养单位:

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6 Investigating Anion-Quadrupole Interactions of Phenylalanine and Fluorinated Phenylalanine Derivatives Using Density Functional Theory and Infrared Multiple Photon Dissociation Spectroscopy [学位论文]

作者:Wilson, Kathleen   

论文开放时间:2014

关键词:Phenylalanine;gas phase;...

培养单位:University of Waterloo

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