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Browsing by Author Carter, Emily A

Showing results 1 to 12 of 12
Publication DateArticle TitleAuthor(s)
2013Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)Ritzmann, Andrew M; Muñoz-García, Ana B; Pavone, Michele; Keith, John A; Carter, Emily A
2015Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy RadicalsTan, Ting; Yang, Xueliang; Krauter, Caroline M; Ju, Yiguang; Carter, Emily A
2016Ab Initio Reaction Kinetics of CH3OĊ(═O) and ĊH2OC(═O)H RadicalsTan, Ting; Yang, Xueliang; Ju, Yiguang; Carter, Emily A
2015Ab Initio Unimolecular Reaction Kinetics of CH2C(═O)OCH3 and CH3C(═O)OCH2 RadicalsTan, Ting; Yang, Xueliang; Ju, Yiguang; Carter, Emily A
2015First-principles assessment of hole transport in pure and Li-doped NiOAlidoust, Nima; Carter, Emily A
Sep-2015Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom methodChen, Mohan; Vella, Joseph R; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G; Stillinger, Frank H; et al
1-Mar-2016Orbital-free density functional theory study of amorphous Li–Si alloys and introduction of a simple density decomposition formalismXia, Junchao; Carter, Emily A
14-Jun-2016Petascale Orbital-Free Density Functional Theory Enabled by Small-Box AlgorithmsChen, Mohan; Jiang, Xiang-Wei; Zhuang, Houlong; Wang, Lin-Wang; Carter, Emily A
1-Jan-2016Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics studyChen, Mohan; Abrams, T; Jaworski, MA; Carter, Emily A
Feb-2017Structural and dynamic properties of liquid tin from a new modified embedded-atom method force fieldVella, Joseph R; Chen, Mohan; Stillinger, Frank H; Carter, Emily A; Debenedetti, Pablo G; et al
11-Jun-2014Theoretical Investigation of H 2 Oxidation on the Sr 2 Fe 1.5 Mo 0.5 O 6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell ConditionsSuthirakun, Suwit; Ammal, Salai Cheettu; Muñoz-García, Ana B; Xiao, Guoliang; Chen, Fanglin; et al
21-Oct-2015What Is the Role of Pyridinium in Pyridine-Catalyzed CO 2 Reduction on p-GaP Photocathodes?Lessio, Martina; Carter, Emily A
Showing results 1 to 12 of 12