Citation: ZHAN Chang-Guo. Development and Application of First-Principles Electronic Structure Approach for Molecules in Solution Based on Fully Polarizable Continuum Model[J]. Acta Physico-Chimica Sinica, ;2011, 27(01): 1-10. doi: 10.3866/PKU.WHXB20110101 shu

Development and Application of First-Principles Electronic Structure Approach for Molecules in Solution Based on Fully Polarizable Continuum Model

ZHAN Chang-Guo

1.
Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, Kentucky 40536, USA

Received Date: 16 September 2010
Available Online: 15 November 2010
Fund Project: The project was supported by the National Institutes of Health (grantsR01DA013930,R01DA025100,R01DA021416, andRC1MH088480) (grantsR01DA013930,R01DA025100,R01DA021416, andRC1MH088480) s Drug Discovery Foundation (ADDA) (ADDA)Institute for the Study ofAging (ISOA) (ISOA)

This is a brief review of some recent progress in the development and application of firstprinciples electronic structure approaches for molecules in solution. In particular, it accounts for the background, theoretical features, and representative applications of a recently developed, truly accurate continuum solvation model which is known as Surface and Volume Polarization for Electrostatics (SVPE) or Fully Polarizable Continuum Model (FPCM) in literature. The FPCM-based first-principles electronic structure approaches have been widely employed to study a variety of chemical and biochemical problems and serve as an integrated part of various computational protocols for rational drug design. Some perspective of the future of the FPCM-based first-principles electronic structure approaches is also given.
- Solvation,
- Solvent effect,
- Electronic structure theory,
- Continuum model
1. [1]
  
  1. Rivail, J. L.; Rinaldi, D. Computational chemistry: reviews of current trends. Leszczynski, J. Ed. Singapore:World Scientific, 1996:Vol.1, p139
2. [2]
  2. Orozco, M.; Luque, F. J. Chem. Rev., 2000, 100: 4187
3. [3]
  3. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev., 2005, 105: 2999
4. [4]
  4. Cramer, C. J.;Truhlar, D. G.Acc. Chem. Res., 2009, 42: 493
5. [5]
  5. Bandyopadhyay, P.; rdon, M. S. J. Chem. Phys., 2000, 113, 1104
6. [6]
  6. Zhan, C. G.; Landry, D.W.; Ornstein, R. L. J. Am. Chem. Soc., 2000, 122: 1522
7. [7]
  7. Zhan, C. G.; Landry, D.W.; Ornstein, R. L. J. Am. Chem. Soc., 2000, 122: 2621
8. [8]
  8. Gronert, S.; Pratt, L. M.; Mogali, S. J. Am. Chem. Soc., 2001, 123: 3081
9. [9]
  9. Clementi, E. Computational aspects of large chemical systems. Berlin: Springer, 1980
10. [10]
  10. Gao, J.; Xia, X. F. Science, 1992, 258: 631
11. [11]
  11. Vreven,T.; Morokuma, K. J. Chem. Phys., 2000, 113: 2969
12. [12]
  12. Cui, Q.; Karplus, M. J. Chem. Phys., 2000, 112: 1133
13. [13]
  13. Florian, J.;Warshel,A. J. Phys. Chem. B, 1997, 101: 5583
14. [14]
  14. Broo,A.; Pearl, G.; Zerner, M. C. J. Phys. Chem.A, 1997, 101: 2478
15. [15]
  15. Jung,Y.; Ho Choi, C. H.; rdon, M. S. J. Phys. Chem. B, 2001, 105: 4039
16. [16]
  16. Hori,T.;Takahashi, H.; Nakano, M.; Nitta,T.;Yang,W. Chem. Phys. Lett., 2006, 419: 240
17. [17]
  17. Acevedo, O.; Jorgensen,W. L. Acc. Chem. Res., 2010, 43: 142
18. [18]
  18. Tomasi, J.; Persico, M. Chem. Rev., 1994, 94: 2027
19. [19]
  19. Cramer, C. J.;Truhlar, D. G. Chem. Rev., 1999, 99: 2161
20. [20]
  20. Kinoshita, M.; Hirata, F. J. Chem. Phys., 1996, 104: 8807
21. [21]
  21. Palmer, D. S.; Sergiievskyi,V. P.; Jensen, F.; Fedorov, M.V. J. Chem. Phys., 2010, 133: 044104
22. [22]
  22. Miyata,T.; Ikuta,Y.; Hirata, F. J. Chem. Phys., 2010, 133: 044114
23. [23]
  23. Chen,W.; rdon, M. S. J. Chem. Phys., 1996, 105: 11081
24. [24]
  24. Kerdcharoen,T.; Morokuma, K. Chem. Phys. Lett., 2002, 355: 257
25. [25]
  25. Kerdcharoen,T.; Morokuma, K. J. Chem. Phys., 2003, 118: 8856
26. [26]
  26. Hou, G.; Zhu, X.; Cui, Q. J. Chem. Theory Comput., 2010, 6: 2303
27. [27]
  27. Heard, G. L.;Yates, B. F. J. Comput. Chem., 1996, 17: 1444
28. [28]
  28. Cossi, M.; Barone,V.; Cammi, R.;Tomasi, J. Chem. Phys. Lett., 1996, 255: 327
29. [29]
  29. Foresman, J. B.; Keith,T. A.;Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem., 1996, 100: 16098
30. [30]
  30. Cancès, E.; Mennucci, B.;Tomasi, J. J. Chem. Phys., 1997, 107: 3032
31. [31]
  31. Tomasi, J.; Mennucci, B.; Cances, E. J. Mol. Struct. -Theochem, 1999, 464: 211
32. [32]
  32. Klamt,A.; Jonas,V. J. Chem. Phys., 1996, 105: 9972
33. [33]
  33. Barone,V.; Cossi, M., J. Phys. Chem.A, 1998, 102: 1995
34. [34]
  34. Zhan, C. G.; Bentley, J.; Chipman, D. M. J. Chem. Phys., 1998, 108: 177
35. [35]
  35. Zhan, C. G.; Chipman, D. M. J. Chem. Phys., 1998, 109: 10543
36. [36]
  36. Zhan, C. G.; Chipman, D. M. J. Chem. Phys., 1999, 110: 1611
37. [37]
  37. Zhan, C. G.; Landry, D.W.; Ornstein, R. L. J. Phys. Chem.A, 2000, 104: 7672
38. [38]
  38. Zhan, C. G.; Norberto de Souza, O.; Rittenhouse, R.; Ornstein, R. L. J. Am. Chem. Soc., 1999, 121: 7279
39. [39]
  39. Zhan, C. G.; Zheng, F. J. Am. Chem. Soc., 2001, 123: 2835
40. [40]
  40. Zhan, C. G.; Landry, D.W. J. Phys. Chem.A, 2001, 105: 1296
41. [41]
  41. Zhan, C. G.; Niu, S.; Ornstein, R. L. J. Chem. Soc. Perkin Trans. 2, 2001: 23
42. [42]
  42. Zheng, F.; Zhan, C. G.; Ornstein, R. L. J. Chem. Soc. Perkin Trans. 2, 2001: 2355
43. [43]
  43. Zhan, C. G.; Dixon, D.A. J. Phys. Chem.A, 2001, 105: 11534
44. [44]
  44. Dixon, D.A.; Feller, D.; Zhan, C. G.; Francisco, J. S. J. Phys. Chem. A, 2002, 106: 3191
45. [45]
  45. Zheng, F.; Zhan, C. G.; Ornstein, R. L. J. Phys. Chem. B, 2002, 106: 717
46. [46]
  46. Zhan, C. G.; Dixon, D.A. J. Phys. Chem.A, 2002, 106: 9737
47. [47]
  47. Zhan, C. G.; Dixon, D.A.; Sabri, M. I.; Kim, M. S.; Spencer, P. S. J. Am. Chem. Soc., 2002, 124: 2744
48. [48]
  48. Zhan, C. G.; Dixon, D.A. J. Phys. Chem. B, 2003, 107: 4403
49. [49]
  49. Dixon, D.A.; Feller, D.; Zhan, C. G.; Francisco, S. F. Int. J. Mass Spectrom., 2003, 227: 421
50. [50]
  50. Zhan, C. G.; Dixon, D.A.; Spencer, P. S. J. Phys. Chem. B, 2003, 107: 2853
51. [51]
  51. Chen, X.; Zhan, C. G. J. Phys. Chem.A, 2004, 108: 3789
52. [52]
  52. Chen, X.; Zhan, C. G. J. Phys. Chem.A, 2004, 108: 6407
53. [53]
  53. Zhan, C. G.; Spencer, P. S.; Dixon, D.A. J. Phys. Chem. B, 2004, 108: 6098
54. [54]
  54. Zhan, C. G.; Dixon, D.A. J. Phys. Chem.A, 2004, 108: 2020
55. [55]
  55. Zhan, C. G.; Deng, S. X.; Skiba, J. G.; Hayes, B.A.;Tschampel, S. M.; Shields, G. C.; Landry, D.W. J. Comput. Chem., 2005, 26: 980
56. [56]
  56. Xiong,Y.; Zhan, C. G. J. Phys. Chem.A, 2006, 110: 12644
57. [57]
  57. Lu, H.-T.; Chen, X.; Zhan, C. G. J. Phys. Chem. B, 2007, 111: 10599
58. [58]
  58. Chen, X.; Zhan, C. G. J. Phys. Chem. B, 2008, 112: 16851
59. [59]
  59. Zheng, F.; Dwoskin, L. P.; Crooks, P. A.; Zhan, C. G. Theo. Chem. Acc., 2009, 124: 269
60. [60]
  60. Chipman, D. M. J. Chem. Phys., 1999, 110: 8012
61. [61]
  61. Chipman, D. M. J. Chem. Phys., 2000, 112: 5558
62. [62]
  62. Chipman, D. M. Theo. Chem. Acta, 2002, 107: 80
63. [63]
  63. Chipman, D. M. Theo. Chem. Acta, 2004, 111: 61
64. [64]
  64. Xiong,Y.; Zhan, C. G. J. Org. Chem., 2004, 69: 8451
65. [65]
  65. Dejaegere, A.; Karplus, M. J. Am. Chem. Soc., 1993, 115: 5316
66. [66]
  66. Schmidt, M.W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S.T.; rdon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.;Windus, T. L.; Dupuis, M.; Mont mery, J. A. J. Comput. Chem., 1993, 14: 1347
67. [67]
  67. Vilkas, M. J.; Zhan, C. G. J. Chem. Phys., 2008, 129: 194109
68. [68]
  68. Frisch, M. J.;Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03. Revision C.02.Wallingford, CT: Gaussian Inc., 2004
69. [69]
  69. Cramer, C. J.;Truhlar, D. G.Acc. Chem. Res., 2008, 41: 760
70. [70]
  70. Liu, J.; Kelly, C. P.; ren,A. C.; Marenich,A.V.; Cramer, C. J.; Truhlar, D. G.; Zhan, C. G. J. Chem. Theory Comput., 2010, 6: 1109
71. [71]
  71. Kelly, C. P.; Cramer, C. J.;Truhlar, D. G. J. Chem. Theory Comput., 2005, 1: 1133
72. [72]
  72. ?lebocka-Tilk,H.; Sauriol, F.;Monette,M.;Brown,R. S. Can. J. Chem., 2002, 80: 1343
73. [73]
  73. Bolton, P. D.Aust. J. Chem., 1966, 19: 1013
74. [74]
  74. Bolton, P. D.; Jackson, G. L. Aust. J. Chem., 1971, 24: 969
75. [75]
  75. Guthrie, J. P. J. Am. Chem. Soc., 1974, 96: 3608
76. [76]
  76. Conway, B. E. Ionic hydration in chemistry and biophysics. New York: Elsevier, 1981
77. [77]
  77. Marcus,Y. Ion salvation. NewYork:Wiley, 1985
78. [78]
  78. Hille, B. Ionic channels of excitable membranes. 2nd ed. Sunderland, MA: Sinauer, 1992
79. [79]
  79. Franks, N. P.; Lieb,W. R. Nature, 1997, 389: 334
80. [80]
  80. Gunshin, H.; Mackenzie, B.; Berger, U.V.; Gunshin,Y.; Romero, M. F.; Boron,W. F.; Nussberger, S.; llan, J. L.; Hediger, M.A. Nature, 1997, 388: 482
81. [81]
  81. Doyle, D.A.; Cabral, J. M.; Pfuetzner, R.A.; Kuo,A.; Gulbis, J. M.; Cohen, S. L.; Chait, B.T.; MacKinnon, R. Science, 1998, 280: 69
82. [82]
  82. MacKinnon, R.; Cohen, S. L.; Kuo,A.; Lee, A.; Chait, B.T. Science, 1998, 280: 106
83. [83]
  83. Nakamura,T.;Akutagawa,T.; Honda, K.; Underhill,A. E.; Coomber,A.T.; Friend, R. H. Nature, 1998, 394: 159
84. [84]
  84. Roux, B.; MacKinnon, R. Science, 1999, 285: 100
85. [85]
  85. Wu, K.; Iedema, M. J.; Cowin, J. P. Science, 1999, 286: 2482
86. [86]
  86. Anson, L. Nature, 1999, 402: 739
87. [87]
  87. MacFarlane, D. R.; Huang, J.; Forsyth, M. Nature, 1999, 402: 792
88. [88]
  88. Kolbe, M.; Besir, H.; Essen, L. O.; Oesterhelt, D. Science, 2000, 288: 1390
89. [89]
  89. Weber, J. M.; Kelley, J. A.; Nielsen, S. B.;Ayotte, P.; Johnson, M.A. Science, 2000, 287: 2461
90. [90]
  90. Aqvist, J.; Luzhkov,V. Nature, 2000, 404: 881
91. [91]
  91. Williams, K.A. Nature, 2000, 403: 112
92. [92]
  92. Pasquarello, A.; Petri, I.; Salmon, P. S.; Parisel, O.; Car, R.; Tóth, é.; Powell, D. H.; Fischer, H. E.; Helm, L.; Merbach,A. Science, 2001, 291: 856
93. [93]
  93. Kielpinski, D.; Meyer,V.; Rowe, M.A.; Sackett, C.A.; Itano,W. M.; Monroe, C.;Wineland, D. J. Science, 2001, 291: 1013
94. [94]
  94. Kropman, M. F.; Bakker, H. J. Science, 2001, 291: 2118
95. [95]
  95. Mejias, J. A.; La , S. J. Chem. Phys., 2000, 113: 7306
96. [96]
  96. Friedman, H. L.; Krishnan,V.V.Water:Acomprehensive treatise. NewYork: Plenum, 1973
97. [97]
  97. Zhu,T.; Li, J.; Hawkins, G. D.; Cramer, C. J.;Truhlar, D. G. J. Chem. Phys. 1998, 109: 9117
98. [98]
  98. Tissandier, M. D.; Cowen, K.A.; Feng,W.Y.; Gundlach, E.; Cohen, M. H.; Earhart,A. D.; Coe, J.V. J. Phys. Chem.A, 1998, 102: 7787; 1998, 102: 9308 (correction)
99. [99]
  99. Mallard,W. G.; Linstrom, P. J. Eds. NIST chemistry webbook, NIST standard reference database number 69, February 2000. Gaithersburg, MD: National Institute of Standards andTechnology, 2000 (http://webbook.nist. v)
100. [100]
  100. Ruscic, B.; Feller, D.; Dixon, D.A.; Peterson, K.A.; Harding, L. B.;Asher, R. L.;Wagner,A. F. J. Phys. Chem.A, 2001, 105: 1
101. [101]
  101. Ruscic, B.;Wagner,A. F.; Harding, L. B.;Asher, R. L.; Feller, D.; Dixon, D.A.; Peterson, K.A.; Song,Y.; Qian, X.; Ng, C.Y.; Liu, J.; Chen,W.; Schwenke, D.W. J. Phys. Chem.A, 2002, 106: 2727
102. [102]
  102. Huang, X.; Zheng, F.; Crooks, P. A.; Dwoskin, L. P.; Zhan, C. G. J. Am. Chem. Soc., 2005, 127: 14401
103. [103]
  103. Huang, X.; Zheng, F.; Chen, X.; Crooks, P. A.; Dwoskin, L. P.; Zhan, C. G. J. Med. Chem., 2006, 49: 7661
104. [104]
  104. Huang, X.; Zheng, F.; Stokes, C.; Papke, R. L.; Zhan, C. G. J. Med. Chem., 2008, 51: 6293
105. [105]
  105. Huang, X.; Zheng, F.; Zhan, C. G. J. Am. Chem. Soc., 2008, 130: 16691
106. [106]
  106. Pan,Y.; Gao, D.; Zhan, C. G. J. Am. Chem. Soc., 2008, 130: 5140
107. [107]
  107. Zhan, C. G.; Zheng, F.; Landry, D.W. J. Am. Chem. Soc., 2003, 125: 2462
108. [108]
  108. Hamza,A.; Cho, H.;Tai, H. H.; Zhan, C. G. J. Phys. Chem. B, 2005, 109: 4776
109. [109]
  109. Gao, D.; Zhan, C. G. J. Phys. Chem. B, 2005, 109: 23070
110. [110]
  110. Zhan, C. G.; Gao, D. Biophysical Journal, 2005, 89: 3863
111. [111]
  111. Liu, J.; Hamza,A.; Zhan, C. G. J. Am. Chem. Soc., 2009, 131: 11964
112. [112]
  112. Gao, D.; Zhan, C. G. Proteins, 2006, 62: 99
113. [113]
  113. Pan,Y.; Gao, D.;Yang,W.; Cho, H.;Yang, G. F.;Tai, H. H.; Zhan, C. G. Proc. Natl. Acad. Sci. U. S.A., 2005, 102: 16656
114. [114]
  114. Gao, D.; Cho, H.;Yang,W.; Pan,Y.;Yang, G. F.;Tai, H. H.; Zhan, C. G.Angew. Chem. Int. Edit., 2006, 45: 653
115. [115]
  115. Pan,Y.; Gao, D.;Yang,W.; Cho, H.; Zhan, C. G. J. Am. Chem. Soc., 2007, 129: 13537
116. [116]
  116. Zheng, F.;Yang,W.; Ko, M. C.; Liu, J.; Cho, H.; Gao, D.;Tong, M.;Tai, H.-H.;Woods, J. H.; Zhan, C. G. J. Am. Chem. Soc., 2008, 130: 12148
117. [117]
  117. Yang,W.; Pan,Y.; Fang, L.; Gao, D.; Zheng, F.; Zhan, C. G. J. Phys. Chem. B, 2010, 114: 10889
118. [118]
  118. Yang,W.; Pan,Y.; Zheng, F.; Cho, H.;Tai, H. H.; Zhan, C. G. Biophysical Journal, 2009, 96: 1931
119. [119]
  119. Zheng, F.; Zhan, C. G. Org. Biomol. Chem., 2008, 6: 836
120. [120]
  120. Zheng, F.; Zhan, C. G. J. Computer-Aided Mol. Design, 2008, 22: 661
121. [121]
  121. Brim, R. L.; Nance, M. R.;Youngstrom, D.W.; Narasimhan, D.; Zhan, C. G.;Tesmer, J. J. G.; Sunahara, R. K.;Woods, J. H. Mol. Pharmacol., 2010, 77: 593
122. [122]
  122. Yang,W.; Xue, L.; Fang, L.; Zhan, C. G. Chemico-Biological Interactions, 2010, 187: 148
123. [123]
  123. Gao, D.; Narasimhan, D. L.; Macdonald, J.; Ko, M. C.; Landry, D. W.;Woods, J. H.; Sunahara, R. K.; Zhan, C. G. Mol. Pharmacol., 2009, 75: 318
124. [124]
  124. Zheng, F.; Zhan, C. G. Future Med. Chem., 2009, 1: 515
125. [125]
  125. Collins, G.T.; Brim, R. L.; Narasimhan, D.; Ko, M. C.; Sunahara, R. K.; Zhan, C. G.;Woods, J. H. J. Pharm. Exp. Ther., 2009, 331: 445
126. [126]
  126. Koca, J.; Zhan, C. G.; Rittenhouse, R.; Ornstein, R. L. J. Am. Chem. Soc., 2001, 123: 817
127. [127]
  127. Xiong,Y.; Lu, H.; Li,Y.;Yang, G.; Zhan, C. G. Biophysical Journal, 2006, 91: 1858
128. [128]
  128. Xiong,Y.; Lu, H.T.; Zhan, C. G. J. Comput. Chem., 2008, 29: 1259
129. [129]
  129. Lu, H.; ren,A. C.; Zhan, C. G. J. Phys. Chem. B, 2010, 114: 7022
1. [1]
  Xu Liu , Chengxue Wu , Hui Li , Yang Wu . Computational chemistry-driven teaching reform of S_N2 reactions: quantitative analysis of competitive reaction pathways and pedagogical practice. University Chemistry, 2026, 41(7): 441-448. doi: 10.12461/PKU.DXHX202504109
2. [2]
  Xi Tang , Chunlei Zhu , Yulu Yang , Shihan Qi , Mengqiu Cai , Abdullah N. Alodhayb , Jianmin Ma . Additive regulating Li⁺ solvation structure to construct dual LiF−rich electrode electrolyte interphases for sustaining 4.6 V Li||LiCoO₂ batteries. Chinese Chemical Letters, 2024, 35(12): 110014-. doi: 10.1016/j.cclet.2024.110014
3. [3]
  Haiying Lu , Weijie Li . The electrolyte solvation and interfacial chemistry for anode-free sodium metal batteries. Chinese Journal of Structural Chemistry, 2024, 43(11): 100334-100334. doi: 10.1016/j.cjsc.2024.100334
4. [4]
  Sida Zhang , Huaping Mei , Baoyu Li , Feilin Yu , Kaxin Wang , Ruduan Yuan , Ziga Luogu , Zhixian Zhang , Xiqian Hu , Jianxin Wang , Xuetao Duan , Pinyi Wang , Wanlong Wu , Qianzhi Gou , Meng Li , Weigen Chen . Modulating the solvation sheath via bio-inspired electrolyte additives towards dendrite-free aqueous zinc ion batteries. Chinese Chemical Letters, 2026, 37(4): 111174-. doi: 10.1016/j.cclet.2025.111174
5. [5]
  Bin Wang , Qingqing Zhou , Junjie Lu , Chuyang Li , Mengmeng Fan , Wenwei Ding , Bifu Sheng , Wenjuan Zhu , Qian Ni , Huixin Chen , Xiang Han . Fluorinate localized solvation PVDF-HFP-based polymer electrolyte producing LiF-rich interface for solid-state lithium metal batteries. Chinese Chemical Letters, 2026, 37(10): 111557-. doi: 10.1016/j.cclet.2025.111557
6. [6]
  Liang Ma , Zhou Li , Zhiqiang Jiang , Xiaofeng Wu , Shixin Chang , Sónia A. C. Carabineiro , Kangle Lv . Effect of precursors on the structure and photocatalytic performance of g-C3N4 for NO oxidation and CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100416-100416. doi: 10.1016/j.cjsc.2024.100416
7. [7]
  Jia JI , Zhaoyang GUO , Wenni LEI , Jiawei ZHENG , Haorong QIN , Jiahong YAN , Yinling HOU , Xiaoyan XIN , Wenmin WANG . Two dinuclear Gd(Ⅲ)-based complexes constructed by a multidentate diacylhydrazone ligand: Crystal structure, magnetocaloric effect, and biological activity. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 761-772. doi: 10.11862/CJIC.20240344
8. [8]
  Shiqi Peng , Yongfang Rao , Tan Li , Yufei Zhang , Jun-ji Cao , Shuncheng Lee , Yu Huang . Regulating the electronic structure of Ir single atoms by ZrO₂ nanoparticles for enhanced catalytic oxidation of formaldehyde at room temperature. Chinese Chemical Letters, 2024, 35(7): 109219-. doi: 10.1016/j.cclet.2023.109219
9. [9]
  Jinxin Li , Yifan Ren , Jianan Gao , Nadeeshani Nanayakkara , Xin Wang , Meng Liu , Yanbiao Liu . Asymmetric triple-atomic sites with modulated electronic structure toward boosted peroxymonosulfate activation. Chinese Chemical Letters, 2026, 37(2): 111355-. doi: 10.1016/j.cclet.2025.111355
10. [10]
  Lin Cai , Lina Su , Zhiruo Zhou , Jianhua Liu , Li Li , Fengyang Yu , Jiaqi Li , Wenjin Wang , Pengfei Wang , Sihui Zhan . Ho-Engineered electronic structure of LaFeO₃ for enhanced photocatalytic molecular oxygen activation and water purification. Chinese Chemical Letters, 2026, 37(7): 112158-. doi: 10.1016/j.cclet.2025.112158
11. [11]
  Haiyan Wang , Hucheng Zhang , Lijing Wang , Yonghui Li , Tianhao Zhang , Zhansheng Lu , Hao Jiang , Chunzhong Li , Jianji Wang . Ti₃C₂T_x MXene-mediating near- and long-range electronic effect on atomically dispersed Co for efficient lithium-sulfur batteries. Chinese Chemical Letters, 2025, 36(10): 110373-. doi: 10.1016/j.cclet.2024.110373
12. [12]
  Xinzhe ZHANG , Jiarong XU , Mochou GAO , Yage LIU , Yanbao ZHAO , Jingzeng CUI , Xueyan ZOU . Silver chloride/chitosan-based chloramine nanohybrid with excellent antibacterial activity: Design and structure characterization as well as Ag⁺-Cl^- synergistic antibacterial effect. Chinese Journal of Inorganic Chemistry, 2026, 42(2): 428-438. doi: 10.11862/CJIC.20250123
13. [13]
  Zhen Liu , Xinyi Xu , Jinkai He , Fei Xu , Qian Li . Revealing the synergistic effect of materials composition and pollutants structure on catalytic degradation mechanism in heterogeneous iron-based Fenton-like reactions. Chinese Chemical Letters, 2026, 37(4): 111644-. doi: 10.1016/j.cclet.2025.111644
14. [14]
  Hongyang Li , Yue Liu , Xiuwen Wang , Haijing Yan , Guimin Wang , Dongxu Wang , Yilong Wang , Shuo Yang , Yanqing Jiao . Morphology engineering and electronic structure remodeling of manganese-incorporated VN for boosting urea-assisted energy-saving hydrogen production. Chinese Chemical Letters, 2025, 36(6): 110042-. doi: 10.1016/j.cclet.2024.110042
15. [15]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
16. [16]
  Bingwei Wang , Yihong Ding , Xiao Tian . Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems. Chinese Chemical Letters, 2025, 36(2): 109721-. doi: 10.1016/j.cclet.2024.109721
17. [17]
  Chen Chen , Jinzhou Zheng , Chaoqin Chu , Qinkun Xiao , Chaozheng He , Xi Fu . An effective method for generating crystal structures based on the variational autoencoder and the diffusion model. Chinese Chemical Letters, 2025, 36(4): 109739-. doi: 10.1016/j.cclet.2024.109739
18. [18]
  Xiaoli Zhong , Liangsheng Chen , Hao Xu , Tianhang Jiang , Zhengyi Hua , Fancheng Tan , Xiaoya Mao , Ziquan Fan , Zhiwei Li , Jun Zeng , Shu-Hai Lin . Development of a comprehensive computational pipeline for cardiolipin atlas in an intermittent fasting model. Chinese Chemical Letters, 2025, 36(12): 111027-. doi: 10.1016/j.cclet.2025.111027
19. [19]
  Huamei Chen , Damian Nieckarz , Krisztián Palotás , Jie Li , Zhen Xu , Yajie Zhang , Marek Stankevič , Yang He , Kai Wu , Yongfeng Wang , Paweł Szabelski . Nitrogen-doped Sierpiński triangle fractals: From model to reality. Chinese Chemical Letters, 2026, 37(8): 111280-. doi: 10.1016/j.cclet.2025.111280
20. [20]
  Yan-Rui Zhao , Jin Zhang , Shi-Kun Yan , Guang-Zhi Zhou , Ya-Hui Wang , Qi-Yue Xin , Ji-Xiang Hu . Solvent-coordination directed control of electron transfer dynamics in photoactive complexes. Chinese Journal of Structural Chemistry, 2025, 44(12): 100753-100753. doi: 10.1016/j.cjsc.2025.100753

Get Citation

PDF

XML

Metrics

PDF Downloads(1639)
Abstract views(2868)
HTML views(38)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142