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个人简介
My research group creates and uses new theoretical and computational approaches to study complex systems in materials science, condensed-matter physics, and physical chemistry.
We look for new phenomena that occur when different components are brought together. For example, we examine molecules adsorbing on metal surfaces, in order to understand the effect of surface composition and structure on preferred adsorption sites, dissociation pathways, and vibrational dynamics. We also study how the compositions of oxide solid solutions lead to Angstrom-scale chemical structure, nanometer scale structural disorder, and long-range ferroelectric and piezoelectric properties. These studies find real-world applications in catalysis, corrosion, SONAR, fuel cells and other important technologies. Whenever possible, we model systems analytically, in order to extract general principles and simple pictures from complex systems. We recently derived general expressions for the vibrational lifetimes of molecules on surfaces, revealing the dependence of lifetime on molecular coverage and arrangement. Our recent exploration of quantum stress fields has helped to link chemical and mechanical effects in materials.
We are constantly developing methods for computing new properties, and for making quantum-mechanical calculations more accurate and more efficient. We tailor computational algorithms to maximize performance on modern computing platforms such as Beowulf clusters. Wherever possible, we also model systems analytically, in order to extract general principles and simple pictures from complex systems. This combination of theoretical and computational tools enables us to identify new phenomena in complex systems, like multicenter bonds between methyl radicals and the rhodium surface. ( See figure below )
We look for new phenomena that occur when different components are brought together. For example, we examine molecules adsorbing on metal surfaces, in order to understand the effect of surface composition and structure on preferred adsorption sites, dissociation pathways, and vibrational dynamics. We also study how the compositions of oxide solid solutions lead to Angstrom-scale chemical structure, nanometer scale structural disorder, and long-range ferroelectric and piezoelectric properties. These studies find real-world applications in catalysis, corrosion, SONAR, fuel cells and other important technologies. Whenever possible, we model systems analytically, in order to extract general principles and simple pictures from complex systems. We recently derived general expressions for the vibrational lifetimes of molecules on surfaces, revealing the dependence of lifetime on molecular coverage and arrangement. Our recent exploration of quantum stress fields has helped to link chemical and mechanical effects in materials.
We are constantly developing methods for computing new properties, and for making quantum-mechanical calculations more accurate and more efficient. We tailor computational algorithms to maximize performance on modern computing platforms such as Beowulf clusters. Wherever possible, we also model systems analytically, in order to extract general principles and simple pictures from complex systems. This combination of theoretical and computational tools enables us to identify new phenomena in complex systems, like multicenter bonds between methyl radicals and the rhodium surface. ( See figure below )
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Willa Mihalyi-Koch, Songhao Guo,Zhenbang Dai,Dongxu Pan, David P. Lafayette,Jason M. Scheeler,Kyana M. Sanders, Simon J. Teat,John C. Wright, Xujie Lü,Andrew M. Rappe,Song Jin
Young-Chul Leem,Zhenyao Fang, Yun-Kyung Lee, Na-Yeong Kim,Arvin Kakekhani,Wenjing Liu,Sung-Pyo Cho, Cheolsu Kim,Yuhui Wang,Zhurun Ji,Abhirup Patra,Leeor Kronik,
NANO LETTERSno. 7 (2024): 2210-2217
Young-Chul Leem,Zhenyao Fang, Yun-Kyung Lee, Na-Yeong Kim,Arvin Kakekhani,Wenjing Liu,Sung-Pyo Cho, Cheolsu Kim,Yuhui Wang,Zhurun Ji,Abhirup Patra,Leeor Kronik,
Gal Orenstein,Viktor Krapivin,Yijing Huang, Zhuquan Zhan,Gilberto de la Pena Munoz,Ryan A. Duncan,Quynh Nguyen, Jade Stanton,Samuel Teitelbaum,Hasan Yavas,Takahiro Sato,Matthias C. Hoffmann,
arxiv(2024)
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arxiv(2024)
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Chen Lin,Zijun Zhang, Zhenbang Dai,Mengjiao Wu, Shi Liu,Jialu Chen, Chenqiang Hua,Yunhao Lu, Fei Zhang,Hongbo Lou, Hongliang Dong,Qiaoshi Zeng,
Nature communicationsno. 1 (2024): 3878-3878
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