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Tel & Fax : 0755-36881747
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Professor Kuang Yu was graduated from the College of Chemistry and Molecular Engineering, Peking University in 2008.He received his PhD degree in the University of Wisconsin, Madison in 2013, then conducted his postdoctoral research in Princeton University from 2013 to 2016.Then he worked at D. E. Shaw Research as a research scientist until 2018, when he joined the Nano Energy Materials Lab in TBSI as a full time PI. Professor Kuang Yu’s research interests focus on theoretical and computational modelling of material systems, utilizing both ab initio and molecular mechanics approaches. In particular, he worked on multiscale electronic structure methods and high-accuracy molecular force fields development.
• High-accuracy force field development: we aim to design new force fields based on ab initio data, which can accurately describe the interatomic interactions in MD simulation. In particular, we are interested in the application of modern machine learning techniques in dynamical simulations. The new technique will be used to study problems such as heterogeneous interfacial structures, amorphous solid properties, as well as phonon transportations in solid materials.
Ph.D. in Chemistry Department, the University of Wisconsin, Madison, 2008-2013
B. S. in College of Chemistry and Molecular Engineering, Peking University, 2004-2008
2013-2016, Postdoctoral associate, Princeton University
For a complete list of publications, see: https://scholar.google.com/citations?user=mYsbwh0AAAAJ&hl=en
1. Yu, K.; Carter, E. A. Extending Density Functional Embedding Theory for Covalently Bonded Systems. Proc. Natl. Acad. Sci. U.S.A. 2017,114 (51), E10861-E10870.
2. Yu, K.; Carter, E. A. Elucidating the Disordered Structures and the Effects of Cu Vacancies on the Electronic Structure of Cu2ZnSnS4. Chem. Mater. 2016,28, 864-869.
3. Yu, K.; Libisch, F.; Carter, E. A. Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states. J. Chem. Phys. 2015,143 (10), 102806.
4. Schmidt, J. R.; Yu, K.; McDaniel, J. G. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Acc. Chem. Res. 2015,48 (3), 548-556.
5. Yu, K.; Carter, E. A. Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials. J. Chem. Phys. 2014,140 (12), 121105.
6. Yu, K.; Schmidt, J. R. Many-body effects are essential in a physically motivated CO2 force field. J. Chem. Phys. 2012,136 (3), 034503.
7. McDaniel, J. G.; Yu, K.; Schmidt, J. R. Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks. J. Phys. Chem. C 2012,116 (2), 1892-1903 (Eqaully contributed first author).
8. Yu, K.; McDaniel, J. G.; Schmidt, J. R. An efficient multi-scale lattice model approach to screening nano-porous adsorbents. J. Chem. Phys. 2012,137 (24), 244102.
9. Yu, K.; McDaniel, J. G.; Schmidt, J. R. Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2. J. Phys. Chem. B 2011,115 (33), 10054-10063.
2016, Blavatnik Regional Award, Finalist
To be determined
Postdoctoral Researcher Position
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Graduate Student Position
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