
Research Interests:
- DFT and TDDFT Studies of Atomic Clusters
- Theoretical Studies on Two Dimentional Materials
- Theoretical Studies on Conducting Polymers
- Nanotubes (adsorption,deformation,doping,...)
- Electronic Structure of Novel Surfaces and Bulk Materials
Bio:
Education Background
- Ph.D, Computational Sciences, George Mason University, USA (2009)
- M.S., Physics, Nanjing Norml University, P. R. China (2003)
- B.S., Physics, Nanjing Norml University, P. R. China (2000)
Funding Supports
- Project "Theoretical studies on conducting polypyrrole" supported by National Natural Science Foundation of China (NSFC), 2013.1-2015.12
- Project "Theoretical studies on the conducting properties of conducting polypyrrole" supported by NSFC, 2012.1-2012.12
- Project "Oxygen atoms diffusion on the surface of graphene" supported by Chinese Postdoctoral Science Foundation, 2013.1-2015.12
- Project "Theoretical simulation on conducting polypyrrole" supported by Natural Science Foundation of the Jiangsu Higher Education Institutions of China, 2010.10-2012.12
Publications
- Genfeng Feng, Wei Liu, Yuxin Peng, Wei Huang*, Yafei Dai*, Cavity partition and functionalization of a [2+3] organic molecular cage by inserting polar P=O bonds, ChemComm (accepted), 2016
- Yafei Dai, Zhenyu Li, Jinlong Yang*, Distinct molecule adsorption behaviors on warped nanographene C80H30: a theoretical study, Carbon, 100, 428-434, 2016
- Hongwei Chen, Changhong Wang, Yafei Dai, Jun Ge, Wei Lu, Jinlong Yang, Liwei Chen*, In-situ activatedpolycationasamultifunctionaladditiveforLi-S batteries, Nano Energy, 26, 43-49, 2016
- Yafei Dai, Zhenyu Li, Jinlong Yang*, A density functional study of the nonlinear optical properties of edge-functionalized nonplanar nanographenes, ChemPhysChem 16, 2783-2788, 2015
- Lingwen Liao, Shiming Zhou, Yafei Dai, Liren Liu, Chuanhao Yao, Cenfeng Fu, Jinlong Yang*, Zhikun Wu*, Mono-mercury doping of Au25 and the HOMO/LUMO energies evaluation employing differential pulse voltammetry, J. Am. Chem. Soc., 137, 9511-9514, 2015
- Hongwei Chen, Changhong Wang, Yafei Dai, Shengqiang Qiu, Jinlong Yang, Wei Lu, Liwei Chen*, Rational Design of Cathode Structure for High Rate Performance Lithium−Sulfur Batteries, Nano Lett., 15, 5443-5448, 2015
- Zhendong Chi, Chenglin Luo*, Yafei Dai*, Comment on Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule, Phys. Rev. Lett. 113, 119601, 2014
- Yafei Dai, Zhenyu Li, Jinlong Yang*, Density functional theory study of nonlinear optical properties of grossly warped nanographene C80H30, J. Phys. Chem. C 118, 3313-3318, 2014
- Haixiang Zheng, Lu Gao, Qingyu Ma*, Yafei Dai, Dong Zhang, Pressure distribution based optimization phase-coded acoustical vortices. J. Appl. Phys. 115, 084909, 2014
- Xingfeng Zhu*, Yaxu Wang, Lu Wang, Yafei Dai, Chenglin Luo, Pressure and disorde reffects on the half-metallic character and magnetic properties of the full-Heusleralloy Co2FeSi, J. Phys. Chem. Solids 75, 391-396, 2014
- Yafei Dai, Chengwei Wei, Estela Blaisten-Barojas*, Density functional theory study of neutral and oxidized thiophene oligomers, J. Chem. Phys. 139, 184905, 2013
- Yafei Dai, Zhenyu Li, Jinlong Yang*, Diffusion and desorption of oxygen atoms on graphene, J. Phys.: Condens. Matter 25, 405301, 2013
- Yafei Dai, Chengwei Wei, Estela Blaisten-Barojas*, Bipolarons and polaron pairs in oligopyrrole dications, Comput. Theor. Chem. 993, 7-12, 2012
- Wanjie Xiong, Yafei Dai*, Dynamical Monte Carlo studies on three-dimensional bimodal, Stat. Mech.:Theor. Exp. 05, P05018, 2012
- Yafei Dai, Sugata Chowdhury, Estela Blaisten-Barojas*, Density functional theory study of the structure and energetics of negatively charged pyrrole oligomers, Int. J. Quantum Chem. 111, 2295-2305, 2011
- Yafei Dai, Estela Blaisten-Barojas*, Monte Carlo study of oligopyrroles in condensed phases, J. Chem. Phys.133, 034905, 2010
- Richard Massaro, Yafei Dai, Estela Blaisten-Barojas*, Energetics and vibrational analysis of Methyl Salicylate isomers, J. Phys. Chem. A 113, 10385-10390, 2009
- Yafei Dai, Estela Blaisten-Barojas*, Energetics, structure and charge distribution of reduced and oxidized n-pyrrrole oligomers: A density functional approach, J. Chem. Phys.129, 164903, 2008
- Yafei Dai, Estela Blaisten-Barojas*, Energetics,structure and electron detachment spectra of calcium and zinc neutral and anion clusters: a density functional theory study, J. Phys. Chem. A 112,11052-11060, 2008
Honors and Awards
- supported by Qing Lan program of Jiangsu Province for outstanding young teachers, 2012
- supported by Qing Lan program of Nanjing Normal University for outstanding young teachers, 2012
Academic Title
- Member of the American Chemical Society
- Member of the Chinese Chemical Society
- Member of the American Physical Society
Collaborators
- Estela Blaisten-Barojas, George Mason University, USA.
- Jinlong Yang, University of Science and Technology of China, P. R. China.
- Chenglin Luo, Nanjing Normal University, Nanjing, P. R. China
- Yiquan Zhang, Nanjing Normal University, Nanjing, P. R. China
- Song Hi Lee (Kyung Sung University, Pusan, Korea
Contact
- Phone:+86-25-83598305
- E-mail: yfdai@njnu.edu.cn