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个人简介
Our research is focused on the development and application of multiscale simulation approaches for the study of complex molecular materials. A core activity concentrates on problems related to modeling of charge and energy transfer processes in soft matter systems, with relevance to energy research. Typically, we employ large scale computer simulations linking quantum chemistry, classical Molecular Dynamics at all-atom and coarse-grained levels, and rate-based models. We are actively developing methods in these areas with the biggest emphasis currently being on the adaptation of Many-Body Green’s Functions Theory (GW-BSE) for molecular systems and its use in hybrid quantum-classical simulation setups. All methods are implemented in the XTP library of the open-source VOTCA package.
研究兴趣
论文共 72 篇作者统计合作学者相似作者
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Journal of chemical theory and computation (2024)
Journal of chemical theory and computation (2024)
Elsevier eBookspp.84-115, (2024)
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arxiv(2024)
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FRONTIERS IN CHEMISTRY (2022): 866492-866492
Journal of applied physicsno. 21 (2022)
Journal of chemical theory and computationno. 8 (2021): 4891-4900
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作者统计
#Papers: 73
#Citation: 2439
H-Index: 24
G-Index: 49
Sociability: 5
Diversity: 3
Activity: 49
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