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.
1. [1]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
2. [2]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
3. [3]
  Xueling Yu , Lixing Fu , Tong Wang , Zhixin Liu , Na Niu , Ligang Chen . Multivariate chemical analysis: From sensors to sensor arrays. Chinese Chemical Letters, 2024, 35(7): 109167-. doi: 10.1016/j.cclet.2023.109167
4. [4]
  Yong-Fang Shi , Sheng-Hua Zhou , Zuju Ma , Xin-Tao Wu , Hua Lin , Qi-Long Zhu . From [Ba3S][GeS4] to [Ba3CO3][MS4] (M = Ge, Sn): Enhancing optical anisotropy in IR birefringent crystals via functional group implantation. Chinese Journal of Structural Chemistry, 2025, 44(1): 100455-100455. doi: 10.1016/j.cjsc.2024.100455
5. [5]
  Tiantian Long , Hongmei Luo , Jingbo Sun , Fengniu Lu , Yi Chen , Dong Xu , Zhiqin Yuan . Carbonization-engineered ultrafast chemical reaction on nanointerface. Chinese Chemical Letters, 2025, 36(3): 109728-. doi: 10.1016/j.cclet.2024.109728
6. [6]
  Yunfei Shen , Long Chen . Gradient imprinted Zn metal anodes assist dendrites-free at high current density/capacity. Chinese Journal of Structural Chemistry, 2024, 43(10): 100321-100321. doi: 10.1016/j.cjsc.2024.100321
7. [7]
  Zhilong Xie , Guohui Zhang , Ya Meng , Yefei Tong , Jian Deng , Honghui Li , Qingqing Ma , Shisong Han , Wenjun Ni . A natural nano-platform: Advances in drug delivery system with recombinant high-density lipoprotein. Chinese Chemical Letters, 2024, 35(11): 109584-. doi: 10.1016/j.cclet.2024.109584
8. [8]
  Qingyun Hu , Wei Wang , Junyuan Lu , He Zhu , Qi Liu , Yang Ren , Hong Wang , Jian Hui . High-throughput screening of high energy density LiMn_1-xFe_xPO₄ via active learning. Chinese Chemical Letters, 2025, 36(2): 110344-. doi: 10.1016/j.cclet.2024.110344
9. [9]
  Longsheng Zhan , Yuchao Wang , Mengjie Liu , Xin Zhao , Danni Deng , Xinran Zheng , Jiabi Jiang , Xiang Xiong , Yongpeng Lei . BiVO₄ as a precatalyst for CO₂ electroreduction to formate at large current density. Chinese Chemical Letters, 2025, 36(3): 109695-. doi: 10.1016/j.cclet.2024.109695
10. [10]
  Uttam Pandurang Patil . Porous carbon catalysis in sustainable synthesis of functional heterocycles: An overview. Chinese Chemical Letters, 2024, 35(8): 109472-. doi: 10.1016/j.cclet.2023.109472
11. [11]
  Min Fu , Pan He , Sen Zhou , Wenqiang Liu , Bo Ma , Shiying Shang , Yaohao Li , Ruihan Wang , Zhongping Tan . An unexpected stereochemical effect of thio-substituted Asp in native chemical ligation. Chinese Chemical Letters, 2024, 35(8): 109434-. doi: 10.1016/j.cclet.2023.109434
12. [12]
  Xianxu Chu , Lu Wang , Junru Li , Hui Xu . Surface chemical microenvironment engineering of catalysts by organic molecules for boosting electrocatalytic reaction. Chinese Chemical Letters, 2024, 35(8): 109105-. doi: 10.1016/j.cclet.2023.109105
13. [13]
  Xu-Hui Yue , Xiang-Wen Zhang , Hui-Min He , Lei Qiao , Zhong-Ming Sun . Synthesis, chemical bonding and reactivity of new medium-sized polyarsenides. Chinese Chemical Letters, 2024, 35(7): 108907-. doi: 10.1016/j.cclet.2023.108907
14. [14]
  Ali Dai , Zhiguo Zheng , Liusheng Duan , Jian Wu , Weiming Tan . Small molecule chemical scaffolds in plant growth regulators for the development of agrochemicals. Chinese Chemical Letters, 2025, 36(4): 110462-. doi: 10.1016/j.cclet.2024.110462
15. [15]
  Renshu Huang , Jinli Chen , Xingfa Chen , Tianqi Yu , Huyi Yu , Kaien Li , Bin Li , Shibin Yin . Synergized oxygen vacancies with Mn2O3@CeO2 heterojunction as high current density catalysts for Li–O2 batteries. Chinese Journal of Structural Chemistry, 2023, 42(11): 100171-100171. doi: 10.1016/j.cjsc.2023.100171
16. [16]
  Aolei Tan , Xiaoxiao Ma . Exploring the functional roles of small-molecule metabolites in disease research: Recent advancements in metabolomics. Chinese Chemical Letters, 2024, 35(8): 109276-. doi: 10.1016/j.cclet.2023.109276
17. [17]
  Tianze Wang , Junyi Ren , Dongxiang Zhang , Huan Wang , Jianjun Du , Xin-Dong Jiang , Guiling Wang . Development of functional dye with redshifted absorption based on Knoevenagel condensation at 1-site in phenyl[b]-fused BODIPY. Chinese Chemical Letters, 2024, 35(6): 108862-. doi: 10.1016/j.cclet.2023.108862
18. [18]
  Xinyu Ren , Hong Liu , Jingang Wang , Jiayuan Yu . Electrospinning-derived functional carbon-based materials for energy conversion and storage. Chinese Chemical Letters, 2024, 35(6): 109282-. doi: 10.1016/j.cclet.2023.109282
19. [19]
  Guiyang Zheng , Xuelian Kang , Haoran Ye , Wei Fan , Christian Sonne , Su Shiung Lam , Rock Keey Liew , Changlei Xia , Yang Shi , Shengbo Ge . Recent advances in functional utilisation of environmentally friendly and recyclable high-performance green biocomposites: A review. Chinese Chemical Letters, 2024, 35(4): 108817-. doi: 10.1016/j.cclet.2023.108817
20. [20]
  Zeyu Jiang , Yadi Wang , Changwei Chen , Chi He . Progress and challenge of functional single-atom catalysts for the catalytic oxidation of volatile organic compounds. Chinese Chemical Letters, 2024, 35(9): 109400-. doi: 10.1016/j.cclet.2023.109400

Get Citation

PDF

XML

Metrics

PDF Downloads(11)
Abstract views(361)
HTML views(76)

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