学位论文

1 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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2 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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3 A Vibrational Analysis of the Exocyclic Amino Group of Adenine [学位论文]

作者:Lappi, Simon Edward;Paul L Wollenzien, Committee Member,Stefan Franzen, Committee Chair,Halbert H. Carmichael, Committee Member,Christopher B. Gorman, Committee Member,Lappi, Simon Edward;Paul L Wollenzien;等

论文开放时间:2003

关键词:vibrational analysis;adenine;...

培养单位:University:North Carolina State University

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4 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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5 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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6 The Phonon Entropy of Transition Metals and Alloys: Effects of Impurities and of a Martensitic Phase Transition [学位论文]

作者:Delaire, Olivier, Fultz, Brent T.

论文开放时间:2006

关键词:anharmonicity;calorimetry;...

培养单位:University:California Institute of Technology

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