Citation: LIU Shubin., ZHANG Xiaojuan.. Chemical Concepts from Density Functional Theory[J]. Acta Physico-Chimica Sinica, ;2018, 34(6): 563-566. doi: 10.3866/PKU.WHXB201802282 shu

Chemical Concepts from Density Functional Theory

LIU Shubin. ^1, ,
ZHANG Xiaojuan. ^2,

1.
Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA
2.
Editorial Office of Acta Physico-Chimica Sinica, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China

Author Bio: LIU Shubin, Emails: shubin@email.unc.edu (L.S.)
ZHANG Xiaojuan, Emails: xjzhang@pku.edu.cn (Z.X.)

Chemical concepts such as structure, bonding, reactivity, etc. have been widely used in the literature and text books to appreciate molecular properties and chemical transformations. Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity, how to quantify these concepts is a still unresolved task. Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem. In this Special Issue, 27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic, which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued.
1. [1]
  Parr R. G., Yang W.. Density-Functional Theory of Atoms and Molecules. In International Series of Monographs on Chemistry[J]. Clarendon Press: Oxford, UK, 1989.
2. [2]
  Geerlings, P.; DeProft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793. doi: 10.1021/cr990029p doi: 10.1021/cr990029p
3. [3]
  Chattaraj, P. K.; Sarkar, U.; Roy, D. R. Chem. Rev. 2006, 106, 2065. doi: 10.1021/cr040109f doi: 10.1021/cr040109f
4. [4]
  Liu, S. B. Acta Phys. -Chim. Sin. 2009, 25, 590. doi: 10.3866/PKU.WHXB20090332
5. [5]
  Bader R. F. W.. Atoms in Molecules: A Quantum Theory[J]. Oxford University: London, UK, 1994.
6. [6]
  Becke, A. D. Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397.
7. [7]
  Silvi, B.; Savin, A. Nature 1994, 371, 683. doi: 10.1038/371683a0
8. [8]
  Johnson, E. R.; Keinan, S.; Mori-Sánchez, P.; Contreras-García, J.; Cohen, A. J.; Yang, W. J. Am. Chem. Soc. 2010, 132, 6498. doi: 10.1021/ja100936w
9. [9]
  Liu, S. B. Acta Phys. Chim. Sin. 2016, 32, 98. doi: 10.3866/PKU.WHXB201510302 doi: 10.3866/PKU.WHXB201510302
10. [10]
  Geerlings, P.; De Proft, F.; Fias, S. Acta Phys. -Chim. Sin. 2018, 34(6), 699. doi: 10.3866/PKU.WHXB201711221 doi: 10.3866/PKU.WHXB201711221
11. [11]
  Von Szentpály, L. Acta Phys. -Chim. Sin. 2018, 34(6), 675. doi: 10.3866/PKU.WHXB201801021 doi: 10.3866/PKU.WHXB201801021
12. [12]
  González, M. M.; Cárdenas, C.; Rodríguez, J. I.; Liu, S. B.; Heidar-Zadeh, F.; Miranda-Quintana, R. A.; Ayers, P. W. Acta Phys. -Chim. Sin. 2018, 34(6), 662. doi: 10.3866/PKU.WHXB201711021 doi: 10.3866/PKU.WHXB201711021
13. [13]
  Franco-Pérez, M.; Gázquez, J. L.; Ayers, P. W.; Vela, A. Acta Phys. -Chim. Sin. 2018, 34(6), 683. doi: 10.3866/PKU.WHXB201801031 doi: 10.3866/PKU.WHXB201801031
14. [14]
  Contreras-García, J.; Yang, W. T. Acta Phys. -Chim. Sin. 2018, 34(6), 567. doi: 10.3866/PKU.WHXB201801261 doi: 10.3866/PKU.WHXB201801261
15. [15]
  Heidar-Zadeh, F.; Ayers, P. W. Acta Phys. -Chim. Sin. 2018, 34(5), 514. doi: 10.3866/PKU.WHXB201710101 doi: 10.3866/PKU.WHXB201710101
16. [16]
  Lu, T.; Chen, Q. X. Acta Phys. -Chim. Sin. 2018, 34(5), 503. doi: 10.3866/PKU.WHXB201709252 doi: 10.3866/PKU.WHXB201709252
17. [17]
  Jiang, X. Y.; Wu, W.; Mo, Y. R. Acta Phys.-Chim. Sin. 2018, 34(3), 278. doi: 10.3866/PKU.WHXB201708174 doi: 10.3866/PKU.WHXB201708174
18. [18]
  Nalewajski, R. F. Acta Phys. -Chim. Sin. 2017, 33(12), 2491. doi: 10.3866/PKU.WHXB201706132 doi: 10.3866/PKU.WHXB201706132
19. [19]
  Zhong, A. G.; Li, R. R.; Hong, Q.; Zhang, J.; Chen, D. Acta Phys. -Chim. Sin. 2018, 34(3), 303. doi: 10.3866/PKU.WHXB201708302 doi: 10.3866/PKU.WHXB201708302
20. [20]
  Alipour, M. Acta Phys. -Chim. Sin. 2018, 34(4), 407. doi: 10.3866/PKU.WHXB201708175 doi: 10.3866/PKU.WHXB201708175
21. [21]
  Yu, D. G.; Rong, C. Y.; Lu, T.; De Proft, F.; Liu, S. B. Acta Phys. -Chim. Sin. 2018, 34(6), 639. doi: 10.3866/PKU.WHXB201710231 doi: 10.3866/PKU.WHXB201710231
22. [22]
  Nagy,Á. Acta Phys. -Chim. Sin. 2018, 34 (5), 492. doi: 10.3866/PKU.WHXB201709221 doi: 10.3866/PKU.WHXB201709221
23. [23]
  Ayers, P. W.; Levy, M. Acta Phys. -Chim. Sin. 2018, 34(6), 625. doi: 10.3866/PKU.WHXB201711071 doi: 10.3866/PKU.WHXB201711071
24. [24]
  Polkosnik, W.; Massa, L. Acta Phys.-Chim. Sin. 2018, 34(6), 656. doi: 10.3866/PKU.WHXB201801101 doi: 10.3866/PKU.WHXB201801101
25. [25]
  Finzel, K.; Bultinck, P. Acta Phys.-Chim. Sin. 2018, 34(6), 650.doi: 10.3866/PKU.WHXB201710251 doi: 10.3866/PKU.WHXB201710251
26. [26]
  Savin, A. Acta Phys. -Chim. Sin. 2018, 34(5), 528. doi: 10.3866/PKU.WHXB201710111 doi: 10.3866/PKU.WHXB201710111
27. [27]
  Qi, H. W.; Karelina, M.; Kulik, H. J. Acta Phys. -Chim. Sin. 2018, 34(1), 81. doi: 10.3866/PKU.WHXB201706303 doi: 10.3866/PKU.WHXB201706303
28. [28]
  Cárdenas, C.; Muñoz, M.; Contreras, J.; Ayers, P. W.; Gómez, T.; Fuentealba, P. Acta Phys. -Chim. Sin. 2018, 34(6), 631. doi: 10.3866/PKU.WHXB201710201 doi: 10.3866/PKU.WHXB201710201
29. [29]
  Zhu, Z. W.; Ang, Q. F.; Xu, Z. Z.; Zhao, D. X.; Fan, H. J.; Yang, Z. Z. Acta Phys. -Chim. Sin. 2018, 34(5), 519. doi: 10.3866/PKU.WHXB201710126 doi: 10.3866/PKU.WHXB201710126
30. [30]
  Yan, C. X.; Yang, F.; Wu, R. Z.; Zhou, D. G.; Yang, X.; Zhou, P. P. Acta Phys. -Chim. Sin. 2018, 34(5), 497. doi: 10.3866/PKU.WHXB201709222 doi: 10.3866/PKU.WHXB201709222
31. [31]
  Ding, X. Q.; Ding, J. J.; Li, D. Y.; Pan, L.; Pei, C. X. Acta Phys. -Chim. Sin. 2018, 34(3), 314. doi: 10.3866/PKU.WHXB201709042 doi: 10.3866/PKU.WHXB201709042
32. [32]
  Orozco-Valencia, U.; Gázquez, J. L.; Vela, A.Acta Phys. -Chim. Sin. 2018, 34(6), 692. doi: 10.3866/PKU.WHXB201801121 doi: 10.3866/PKU.WHXB201801121
33. [33]
  Deb, J.; Paul, D.; Pegu, D.; Sarkar, U. Acta Phys. -Chim. Sin. 2018, 34(5), 537. doi: 10.3866/PKU.WHXB201710161 doi: 10.3866/PKU.WHXB201710161
34. [34]
  Morrison, R. C. Acta Phys. -Chim. Sin.2018, 34(3), 263. doi: 10.3866/PKU.WHXB201708173 doi: 10.3866/PKU.WHXB201708173
35. [35]
  Ghara, M.; Chattaraj, P. K. Acta Phys.-Chim. Sin. 2018, 34(2), 201. doi: 10.3866/PKU.WHXB201707131 doi: 10.3866/PKU.WHXB201707131
36. [36]
  Cedillo, A.; Cortona, P. Acta Phys.-Chim. Sin. 2018, 34(2), 208. doi: 10.3866/PKU.WHXB201707031 doi: 10.3866/PKU.WHXB201707031
37. [37]
  Parr R. G.. How I Came about Working in Conceptual DFT[J]. In: Chemical Reactivity Theory: a Density Functional Theory View, Chattaraj P. K.., Ed., Taylor & Francis Group: London, UK, 2009.
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