近期论文
L. J. Wang, S. L. Sun, R. L. Zhong, Y. Liu, D. L. Wang, H. Q. Wu, H. L. Xu,* X. M. Pan* and Z. M. Su, The encapsulated lithium effect of Li@C60Cl8 remarkably enhances the static first hyperpolarizability, （ Royal Society of Chemistry）RSC Adv., 2013, 3, 13348–13352. L. L. Zhang, H. Ren, Y. Zhang, R. S. Wang, X. M. Pan*, Theoretical investigations on electronic structures and photophysical properties of N-heteroaryl carbazole derivatives as host materials, Theoretical Chemistry Accounts, 2013, 132, 1302-1312. H. Ren, L. L. Zhang, R. S. Wang, X. M. Pan*, Theoretical Studies on the Mechanisms and Dynamics of OH Radical with (CH3) 3COOH and (CH3) 2CHOOH, Journal of Physical Chemistry A, 2012, 116, 10647-10655. S. L. Guo, F. Wang, H. Chen, H. Ren, L. L. Zhang, R. S. Wang, X. M. Pan*, Preparation and performance of polyvinyl alcohol-based activated carbon as electrode material in both aqueous and organic electrolytes, J Solid State Electr. , 2012, 16, 3355-3362. H. Chen, F. Wang, S. S. Tong, S. L. Guo, X. M. Pan*, Porous carbon with tailored pore size for electric double layer capacitors application, Appl. Surf. Sci., 2012, 258, 6097-6102. J. Luo, X.J. Jia, Y. Gao, G. C. Song, Y. B.Yu, R. S. Wang, X. M. Pan*, Theoretical Study on the Kinetics of OH Radical Reactions with CH3OOH and CH3CH2OOH, Journal of Computational Chemistry, 2011, 326, 987-997. J. F. Wang, H. Ren, X. J. Jia, R. S. Wang, X. M. Pan*, Theoretical study on the reaction of CH3CHCl+NO2, Molecular Physics,2011, 109, 1767-1776. Y. B.Yu, X.J. Jia, Y. Gao, G. C. Song, J. Luo, R. S. Wang, X. M. Pan*, Theoretical investigation on the reaction mechanism of CF3OCHF2+ O(1D)，Molecular Physics,2011, 109, 373-383. X.J. Jia, Y. J. Liu, J.Y. Sun, H. Sun, Z. M. Su, X. M. Pan*, R. S. Wang*, Theoretical investigation of the reactions of CF3CHFOCF3 with the OH radical and Cl atom, Journal of Physical Chemistry A , 2010,114, 417-424. G. C. Song, X.J. Jia, Y. Gao, J. Luo, Y. B. Yu, R. S. Wang, X. M. Pan*, Theoretical studies on the mechanisms and dynamics of OH radicals with CH2FCF2OCHF2 and CH2FOCH2F, Journal of Physical Chemistry A , 2010, 114,9057-9068. X.J. Jia, Y. J. Liu, J.Y. Sun, H. Sun, F. Wang, X. M. Pan*, R. S. Wang*,Computational studies on the mechanism and kinetics of Cl reaction with C2H5I, Journal of Computational Chemistry, 2010, 31,2263-2272. Y. Gao, X.J. Jia, S.Li, Y. B. Yu, R. S. Wang,X. M. Pan*, Theoretical study on the singlet and triplet potential energy surfaces of NH (X3Σ-) + HCNO reaction，Theoretical Chemistry Accounts, 2010, 127, 81-94. X.J. Jia, Y. J. Liu, J.Y. Sun, H. Sun, F. Wang, X. M. Pan*, R. S. Wang*, Theoretical study on the radical–radical reaction mechanism of CH2I + NO2, Theoretical Chemistry Accounts , 2010, 127, 49-56. S. Li, Y. Gao, X.J. Jia, H. Sun, R. S. Wang, X. M. Pan*, Theretical mechanistic study on the radical-neutral reaction of CH(X2Π) with CH2CO, Journal of Theoretical and Computational Chemistry，2010, 9, 423-433. L.L Liu, X.J. Jia, Y. Zhang, R. S. Wang, X.M. Pan*, Theoretical study of 2-phenylbenzoxazole derivatives and derived phenolic Schiff compounds in gas and solution phases: Electronic structures and optical properties, Journal of Molecular Structure: THEOCHEM, 2010, 960, 106-114. L.L. Liu, X.M. Pan*, W. Zheng, L.L. Cui, G. C. Yang, Z. M. Su, R. S. Wang, The modulation of electronic and optical properties of OXD-X through introduction of the electron-withdrawing groups: A DFT study, Journal of Molecular Graphics and Modelling, 2010, 28, 427-434. X.J. Jia, X. M. Pan*, J.Y. Sun, Y. Z. Tang, H. Sun, Y. R. Pan, R. S. Wang*,Theoretical mechanistic study on the radical-molecule reaction of CH2Br/CHBrCl with NO2, Theoretical Chemistry Accounts, 2009, 122, 207-216. X.J. Jia, Y. J. Liu, J.Y. Sun, Y. Z. Tang, H. Sun, L. Z. Hao, R. S. Wang*, X. M. Pan*, Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl, Theoretical Chemistry Accounts, 2009, 124, 105-113. L.L. Liu, S. X. Wu, X.J. Jia, Z. M. Su, R. S. Wang,, X.M. Pan*, Theoretical studies on the structures and absorption spectra of CnR2n+1(R = H,F;n =1,2) substituted 5-(2-pyridyl) pyrazolate boron complexes, Molecular Physics,2009, 107, 2511-2520.
