邹文利

男， 西北大学， 教授/研究员/教授级高工或同等级别

学习/工作经历

1994.9—1998.6，本科毕业于南开大学物理系
1998.9—2003.6，毕业于南开大学现代光学研究所，导师林美荣教授，获理学博士学位
2003.7—2007.5，在北京大学从事博士后研究，合作导师为刘文剑教授
2007.6—2010.4，在美国得克萨斯大学奥斯丁分校从事博士后研究，合作导师James E. Boggs教授、Isaac B. Bersuker教授
2010.5—2015.8，在美国南方卫理会大学从事博士后研究，合作导师Dieter Cremer教授、Elfi Kraka教授
2015.8—2016.7，美国南方卫理会大学客座教授（Visiting Professor）
2016.3至今，西北大学现代物理研究所教授、博士生导师

研究领域和兴趣

理论化学计算方法与软件开发；相对论量子化学；小分子电子光谱的高精度理论模拟与解析

主要业绩

长期从事理论化学计算方法研究，参与国产量子化学软件BDF在内的多个大型量子化学计算软件开发。此外还涉猎相对论量子化学，小分子电子光谱，分子振动和成键，Jahn-Teller效应，群论等领域。目前已发表学术论文100余篇，其中50篇为第一作者或通讯作者，他引800次以上，H-index为25（2020年3月统计）。

代表成果

1. W. Zou, D. Nori-Shargh, and J. E. Boggs, On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction, J. Phys. Chem. A 117, 207 (2013); Erratum: J. Phys. Chem. A 120, 2057-2057 (2016). https://doi.org/10.1021/jp3104535
2. W. Zou, T. Sexton, E. Kraka, M. Freindorf, and D. Cremer, A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach, J. Chem. Theory Comput. 12 (2), 650-663 (2016). https://doi.org/10.1021/acs.jctc.5b01098
3. W. Zou and B. Suo, Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) including Spin-Orbit Coupling, J. Phys. Chem. A, 120, 6357-6370 (2016). https://doi.org/10.1021/acs.jpca.6b05730
4. W. Zou, Z. Cai, J. Wang, K. Xin, An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials, J. Comput. Chem. 39, 1697-1706 (2018). https://doi.org/10.1002/jcc.25214
5. W. Zou, G. Guo, B. Suo, and W. Liu, Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications, J. Chem. Theory Comput. 16, 1541-1554 (2020). https://doi.org/10.1021/acs.jctc.9b01120
6. W. Zou, Y. Tao, D. Cremer, E. Kraka, Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: applied to cycloheptane, cyclooctane, and cyclo[18]carbon, J. Chem. Phys. 152, 154107 (2020). https://doi.org/10.1063/1.5144278
7. W. Zou, Y. Tao, D. Cremer, E. Kraka, Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes - A Conceptual Extension of Cremer-Pople Puckering Coordinates, J. Chem. Theory Comput. 16, 3162-3193 (2020). https://doi.org/10.1021/acs.jctc.9b01274
8. H. Zhu, C. Gao, M. Filatov, and W. Zou, Mössbauer isomer shifts and effective contact densities obtained by the exact two-component (X2C) relativistic method and its local variants, Phys. Chem. Chem. Phys. 22, 26776-26786 (2020). https://doi.org/10.1039/D0CP04549G
9. E. Kraka, W. Zou, and Y. Tao, Decoding Chemical Information from Vibrational Spectroscopy Data - Local Vibrational Mode Theory, WIREs Comput. Mol. Sci. 10, e1480 (2020). https://doi.org/10.1002/wcms.1480
10. D. Deng, B. Suo, and W. Zou, New Light on an Old Story: Breaking Kasha’s Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design, Int. J. Mol. Sci. 23, 876 (2022). https://doi.org/10.3390/ijms23020876

*以上信息由高级会员个人更新和维护。