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Thomas Purcell

Assistant Professor, Applied Mathematics - GIDP | Member of the Graduate Faculty | Assistant Professor, Chemistry and Biochemistry-Sci

Chemistry & Biochemistry - Sci

Publications(16)

Recent

Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach

2024

spectroscopy, neural network, chemistry, predictive modeling, infrared spectroscopy

Recent advances in the SISSO method and their implementation in the SISSO+ code

2023

machine learning, materials science, data analysis, computational chemistry, software development

Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence

2023

materials science, artificial intelligence, space exploration, thermal insulators, materials properties mapping

Anharmonicity in Thermal Insulators: An Analysis from First Principles

2023

thermal insulators, anharmonicity, first principles, analysis, thermal conductivity

SISSO+ A C+ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach

2022

machine learning, computational chemistry, feature selection, high performance computing, algorithm optimization

Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites

2022

symbolic regression, perovskites, physical parameters, bulk properties, hierarchical modeling

FHI-vibes: Ab Initio Vibrational Simulations

2020

molecular dynamics, computational chemistry, vibrational spectroscopy, quantum mechanics, materials science

Anharmonicity measure for materials

2020

materials, anharmonicity, measure, materials science, physics

Erratum: “Modeling optical coupling of plasmons and inhomogeneously broadened emitters” J. Chem. Phys. 150, 124112 2019)

2019

plasmonics, optical coupling, emitters, modeling, chemical physics

Modeling optical coupling of plasmons and inhomogeneously broadened emitters

2019

plasmonics, optical modeling, emitters, coupling, broadening