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Publications in Modeling

First-Principles Calculation of Intrinsic Defect Chemistry and Self-Doping in PbTe

npj Computational Materials
Mechanics of MaterialsMaterials ScienceSimulationComputer Science ApplicationsModeling
2017English

The Oral Mouse Microbiome Promotes Tumorigenesis in Oral Squamous Cell Carcinoma

mSystems
EvolutionEcologyGeneticsMolecular BiologyBiochemistrySystematicsMicrobiologySimulationComputer Science ApplicationsBehaviorModelingPhysiology
2019English

Identification of Initial Colonizing Bacteria in Dental Plaques From Young Adults Using Full-Length 16S rRNA Gene Sequencing

mSystems
EvolutionEcologyGeneticsMolecular BiologyBiochemistrySystematicsMicrobiologySimulationComputer Science ApplicationsBehaviorModelingPhysiology
2019English

The Role of Decomposition Reactions in Assessing First-Principles Predictions of Solid Stability

npj Computational Materials
Mechanics of MaterialsMaterials ScienceSimulationComputer Science ApplicationsModeling
2019English

Time-Dependent Density-Functional Theory Molecular-Dynamics Study on Amorphization of Sc-Sb-Te Alloy Under Optical Excitation

npj Computational Materials
Mechanics of MaterialsMaterials ScienceSimulationComputer Science ApplicationsModeling
2020English

Clostridium Difficile Colonizes Alternative Nutrient Niches During Infection Across Distinct Murine Gut Microbiomes

mSystems
EvolutionEcologyGeneticsMolecular BiologyBiochemistrySystematicsMicrobiologySimulationComputer Science ApplicationsBehaviorModelingPhysiology
2017English

Complex Responses to Hydrogen Peroxide and Hypochlorous Acid by the Probiotic Bacterium Lactobacillus Reuteri

mSystems
EvolutionEcologyGeneticsMolecular BiologyBiochemistrySystematicsMicrobiologySimulationComputer Science ApplicationsBehaviorModelingPhysiology
2019English

Towards Efficient Data Exchange and Sharing for Big-Data Driven Materials Science: Metadata and Data Formats

npj Computational Materials
Mechanics of MaterialsMaterials ScienceSimulationComputer Science ApplicationsModeling
2017English

The Open Quantum Materials Database (OQMD): Assessing the Accuracy of DFT Formation Energies

npj Computational Materials
Mechanics of MaterialsMaterials ScienceSimulationComputer Science ApplicationsModeling
2015English

Phonon Broadening in High Entropy Alloys

npj Computational Materials
Mechanics of MaterialsMaterials ScienceSimulationComputer Science ApplicationsModeling
2017English

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