Skip to content Skip to navigation

Faculty

Yafei Dai Associate Professor

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

  1. 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
  2. Yafei Dai, Zhenyu Li, Jinlong Yang*, Distinct molecule adsorption behaviors on warped nanographene C80H30: a theoretical study, Carbon, 100, 428-434, 2016
  3. 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
  4. 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 
  5. 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
  6. 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
  7. 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
  8. 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
  9. Haixiang Zheng, Lu Gao, Qingyu Ma*, Yafei Dai, Dong Zhang, Pressure distribution based optimization phase-coded acoustical vortices. J. Appl. Phys. 115, 084909, 2014
  10. 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
  11. Yafei Dai, Chengwei Wei, Estela Blaisten-Barojas*, Density functional theory study of neutral and oxidized thiophene oligomers, J. Chem. Phys. 139, 184905, 2013 
  12. Yafei Dai, Zhenyu Li, Jinlong Yang*, Diffusion and desorption of oxygen atoms on graphene,  J. Phys.: Condens. Matter 25, 405301, 2013  
  13. Yafei Dai, Chengwei Wei, Estela Blaisten-Barojas*, Bipolarons and polaron pairs in oligopyrrole dications, Comput. Theor. Chem. 993, 7-12, 2012
  14. Wanjie Xiong, Yafei Dai*, Dynamical Monte Carlo studies on three-dimensional bimodal, Stat. Mech.:Theor. Exp. 05, P05018, 2012
  15. 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
  16. Yafei Dai, Estela Blaisten-Barojas*, Monte Carlo study of oligopyrroles in condensed phases, J. Chem.  Phys.133, 034905, 2010
  17. Richard Massaro, Yafei Dai, Estela Blaisten-Barojas*, Energetics and vibrational analysis of Methyl Salicylate isomers, J. Phys. Chem. A 113, 10385-10390, 2009
  18. 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 
  19. 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

  1. supported by Qing Lan program of Jiangsu Province for outstanding young teachers, 2012 
  2. 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