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Bio
My research is focused on predicting and explaining the properties of materials using computer simulation, chiefly using atomistic and quantum-mechanics based methods. These methods use little or no experimental data, making them especially valuable for the study of new materials and devices, and for computing properties that are particularly difficult or expensive to access experimentally. Materials and molecules of interest include all systems of energy relevance (batteries, supercapacitors, quantum materials, catalysis, superconductors, structural materials, photovoltaics...). Many of these system pose an acute challenge to established theory and simulation methods, greatly limiting our ability to predict and optimize their properties.
Research Interests
Papers共 354 篇Author StatisticsCo-AuthorSimilar Experts
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arXiv (Cornell University)no. 8 (2024): 6967-6976
arxiv(2024)
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JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 2 (2024): 651-664
arxiv(2024)
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npj Computational Materialsno. 1 (2024): 1-17
PHYSICAL CHEMISTRY CHEMICAL PHYSICSno. 8 (2024): 6967-6976
Scientific reportsno. 1 (2023): 6703
Scientific Reportsno. 1 (2023): 1-12
SCIENTIFIC REPORTSno. 1 (2023)
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