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Prof. Bernholc is working in several subfields of theoretical condensed matter and materials physics. In the area of semiconductors, he has contributed significantly to the theory of defects and impurities, semiconductor surfaces and steps, and surface optical response. In the emerging field of fullerenes, contributions include predictions of fundamental properties of solid C60 soon after its discovery. For nanotubes, the primary growth modes were uncovered and their extreme strength-over 10 times greater than steel at one sixth the weight-was predicted through simulations. Another important area of research is new methodology for electronic structure calculations, using advanced mathematical techniques and harnessing the power of parallel computers. Current research focuses on nanoscale science and technology, nano and molecular electronics, energy storage mechanisms, the role of transition metals in human metabolism and diseases, and algorithms and methodology of high-performance scalable parallel computing.
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npj Computational Materialsno. 1 (2024): 1-9
MACROMOLECULESno. 2 (2023): 690-696
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