Citation: | Jun Chen, Wei Zhuang. Theoretical Description of Water from Single-Molecule to Condensed Phase: Recent Progress on Potential Energy Surfaces and Molecular Dynamics[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 227-241. doi: 10.1063/1674-0068/cjcp2201005 |
[1] |
J. Israelachvili and H. Wennerström, Nature 379, 219 (1996). doi: 10.1038/379219a0
|
[2] |
E. A. Vogler, Adv. Colloid Interfac. 74, 69 (1998). doi: 10.1016/S0001-8686(97)00040-7
|
[3] |
T. Head-Gordon and G. Hura, Chem. Rev. 102, 2651 (2002). doi: 10.1021/cr0006831
|
[4] |
Y. Marcus, Chem. Rev. 109, 1346 (2009). doi: 10.1021/cr8003828
|
[5] |
S. Chakraborty, H. Kumar, C. Dasgupta, and P. K. Maiti, Acc. Chem. Res. 50, 2139 (2017). doi: 10.1021/acs.accounts.6b00617
|
[6] |
M. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, and T. E. Markland, Chem. Rev. 116, 7529 (2016). doi: 10.1021/acs.chemrev.5b00674
|
[7] |
Geng and Z. -W. Yu, Chin. Sci. Bull. 61, 3181 (2016). doi: 10.1360/N972016-00924
|
[8] |
G. A. Cisneros, K. T. Wikfeldt, L. Ojamäe, J. Lu, Y. Xu, H. Torabifard, A. P. Bartk, G. Csányi, V. Molinero, and F. Paesani, Chem. Rev. 116, 7501 (2016). doi: 10.1021/acs.chemrev.5b00644
|
[9] |
K. D. Jordan, Proc. Nat. Acad. Sci. USA 116, 24383 (2019). doi: 10.1073/pnas.1918178116
|
[10] |
B. Zhang, Y. Yu, Y. Y. Zhang, S. Jiang, Q. Li, H. S. Hu, G. Li, Z. Zhao, C. Wang, H. Xie, W. Zhang, D. Dai, G. Wu, D. H. Zhang, L. Jiang, J. Li, and X. Yang, Proc. Nat. Acad. Sci. USA 117, 15423 (2020). doi: 10.1073/pnas.2000601117
|
[11] |
A. Rognoni, R. Conte, and M. Ceotto, Chem. Sci. 12, 2060 (2021). doi: 10.1039/D0SC05785A
|
[12] |
L. Zhang, J. Chen, and B. Jiang, J. Phys. Chem. C 125, 4995 (2021). doi: 10.1021/acs.jpcc.1c00160
|
[13] |
M. J. Gillan, D. Alfè, and A. Michaelides, J. Chem. Phys. 144, 130901 (2016). doi: 10.1063/1.4944633
|
[14] |
N. Q. Su and X. Xu, WIREs Comput. Mol. Sci. 6, 721 (2016). doi: 10.1002/wcms.1274
|
[15] |
I. Y. Zhang and X. Xu, J. Phys. Chem. Lett. 12, 2638 (2021). doi: 10.1021/acs.jpclett.1c00360
|
[16] |
F. Paesani, Acc. Chem. Res. 49, 1844 (2016).
|
[17] |
Z. Zhang, T. Liu, B. Fu, X. Yang, and D. H. Zhang, Nat. Commun. 7, 11953 (2016). doi: 10.1038/ncomms11953
|
[18] |
J. Huang, J. Chen, S. Liu, and D. H. Zhang, J. Phys. Chem. Lett. 11, 8560 (2020). doi: 10.1021/acs.jpclett.0c02606
|
[19] |
S. Liu, X. Zhang, J. Chen, and D. H. Zhang, J. Phys. Chem. Lett. 12, 6090 (2021). doi: 10.1021/acs.jpclett.1c01586
|
[20] |
M. T. Cvitaš and J. O. Richardson, "Quantum Dynamics in Water Clusters, " in Molecular Spectroscopy and Quantum Dynamics, R. Marquardt and M. Quack Eds., Netherlands: Elsevier, 301-326 (2021).
|
[21] |
Q. Yu and J. M. Bowman, J. Am. Chem. Soc. 139, 10984 (2017). doi: 10.1021/jacs.7b05459
|
[22] |
Q. Yu and J. M. Bowman, J. Phys. Chem. A 124, 1167 (2020). doi: 10.1021/acs.jpca.9b11983
|
[23] |
J. Liu, J. Yang, X. C. Zeng, S. S. Xantheas, K. Yagi, and X. He, Nat. Commun. 12, 6141 (2021). doi: 10.1038/s41467-021-26284-x
|
[24] |
E. K. Conway, I. E. Gordon, J. Tennyson, O. L. Polyansky, S. N. Yurchenko, and K. Chance, Atmos. Chem. Phys. 20, 10015 (2020). doi: 10.5194/acp-20-10015-2020
|
[25] |
E. Xu, J. Shen, Z. Kou, and S. Li, J. Chem. Phys. 132, 134110 (2010). doi: 10.1063/1.3381891
|
[26] |
X. Hu, L. Zhou, and D. Xie, WIREs Comput. Mol. Sci. 8, e1350 (2018).
|
[27] |
D. H. Zhang, M. A. Collins, and S. Y. Lee, Science 290, 961 (2000). doi: 10.1126/science.290.5493.961
|
[28] |
D. C. Clary, "Theory of reactive collisions at low temperatures, " in Rate Coefficients in Astrochemistry, Astrophysics and Space Science Library, Vol. 146, T. J. Millar and D. A. Williams Eds., Netherlands: Springer, 1-16 (1988).
|
[29] |
J. Warnatz, "Rate Coefficients in the C/H/O system, " in Combustion Chemistry, edited by W. Gardiner New York: Springer-Verlag, Chap. 5 (1985).
|
[30] |
R. P. A. Bettens, M. A. Collins, M. J. T. Jordan, and D. H. Zhang, J. Chem. Phys. 112, 10162 (2000). doi: 10.1063/1.481657
|
[31] |
C. Xiao, X. Xu, S. Liu, T. Wang, W. Dong, T. Yang, Z. Sun, D. Dai, D. H. Zhang, and X. Yang, Science 333, 440 (2011). doi: 10.1126/science.1205770
|
[32] |
J. Chen, X. Xu, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 154301 (2013). doi: 10.1063/1.4801658
|
[33] |
J. Chen, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 221104 (2013). doi: 10.1063/1.4811109
|
[34] |
T. B. Blank, S. D. Brown, A. W. Calhoun, and D. J. Doren, J. Chem. Phys. 103, 4129 (1995). doi: 10.1063/1.469597
|
[35] |
D. F. R. Brown, M. N. Gibbs, and D. C. Clary, J. Chem. Phys. 105, 7597 (1996). doi: 10.1063/1.472596
|
[36] |
L. M. Raff, M. Malshe, M. Hagan, D. I. Doughan, M. G. Rockley, and R. Komanduri, J. Chem. Phys. 122, 084104 (2005). doi: 10.1063/1.1850458
|
[37] |
S. Manzhos, X. Wang, R. Dawes, and J. Carrington, Tucker, J. Phys. Chem. A 110, 5295 (2006). doi: 10.1021/jp055253z
|
[38] |
J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). doi: 10.1103/PhysRevLett.98.146401
|
[39] |
A. Pukrittayakamee, M. Malshe, M. Hagan, L. M. Raff, R. Narulkar, S. Bukkapatnam, and R. Komanduri, J. Chem. Phys. 130, 134101 (2009). doi: 10.1063/1.3095491
|
[40] |
C. M. Handley and P. L. A. Popelier, J. Phys. Chem. A 114, 3371 (2010). doi: 10.1021/jp9105585
|
[41] |
J. Behler, Phys. Chem. Chem. Phys. 13, 17930 (2011). doi: 10.1039/c1cp21668f
|
[42] |
S. Liu, C. Xiao, T. Wang, J. Chen, T. Yang, X. Xu, D. H. Zhang, and X. Yang, Faraday Discuss. 157, 101 (2012). doi: 10.1039/c2fd20018j
|
[43] |
B. Fu, X. Shan, D. H. Zhang, and D. C. Clary, Chem. Soc. Rev. 46, 7625 (2017). doi: 10.1039/C7CS00526A
|
[44] |
B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). doi: 10.1063/1.4817187
|
[45] |
J. Li, B. Jiang, and H. Guo, J. Chem. Phys. 139, 204103 (2013). doi: 10.1063/1.4832697
|
[46] |
K. Shao, J. Chen, Z. Zhao, and D. H. Zhang, J. Chem. Phys. 145, 071101 (2016). doi: 10.1063/1.4961454
|
[47] |
R. Chen, K. Shao, B. Fu, and D. H. Zhang, J. Chem. Phys. 152, 204307 (2020). doi: 10.1063/5.0010104
|
[48] |
B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). doi: 10.1080/01442350903234923
|
[49] |
X. Zhang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 124, 021104 (2006). doi: 10.1063/1.2162532
|
[50] |
G. Czakó, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 130, 084301 (2009). doi: 10.1063/1.3068528
|
[51] |
G. Czakó and J. M. Bowman, J. Chem. Phys. 136, 044307 (2012). doi: 10.1063/1.3679014
|
[52] |
G. Czakó and J. M. Bowman, Proc. Natl. Acad. Sci. USA 109, 7997 (2012). doi: 10.1073/pnas.1202307109
|
[53] |
J. Li, Y. Wang, B. Jiang, J. Ma, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Chem. Phys. 136, 041103 (2012). doi: 10.1063/1.3680256
|
[54] |
X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014). doi: 10.1063/1674-0068/27/04/373-379
|
[55] |
J. Li, J. Chen, Z. Zhao, D. Xie, D. H. Zhang, and H. Guo, J. Chem. Phys. 142, 204302 (2015). doi: 10.1063/1.4921412
|
[56] |
D. Lu and J. Li, J. Chem. Phys. 145, 014303 (2016). doi: 10.1063/1.4954765
|
[57] |
W. H. Duewer and D. W. Setser, J. Chem. Phys. 58, 2310 (1973). doi: 10.1063/1.1679506
|
[58] |
B. S. Agrawalla and D. W. Setser, J. Chem. Phys. 90, 2450 (1986). doi: 10.1021/j100402a039
|
[59] |
A. M. Zolot and D. J. Nesbitt, J. Chem. Phys. 129, 184305 (2008). doi: 10.1063/1.2998524
|
[60] |
M. Ziemkiewicz and D. J. Nesbitt, J. Chem. Phys. 131, 054309 (2009).
|
[61] |
H. Kornweitz and A. Persky, Chem. Phys. Lett. 331, 132 (2000). doi: 10.1016/S0009-2614(00)01177-5
|
[62] |
M. P. Deskevich, D. J. Nesbitt, and H. J. Werner, J. Chem. Phys. 120, 7281 (2004). doi: 10.1063/1.1667468
|
[63] |
J. Li, R. Dawes, and H. Guo, J. Chem. Phys. 137, 094304 (2012). doi: 10.1063/1.4748857
|
[64] |
T. L. Nguyen, J. Li, R. Dawes, J. F. Stanton, and H. Guo, J. Phys. Chem. A 117, 8864 (2013). doi: 10.1021/jp4069448
|
[65] |
J. Li and H. Guo, Chin. J. Chem. Phys. 26, 627 (2013). doi: 10.1063/1674-0068/26/06/627-634
|
[66] |
J. Li, B. Jiang, and H. Guo, Chem. Sci. 4, 629 (2013). doi: 10.1039/C2SC21457A
|
[67] |
J. Li, B. Jiang, and H. Guo, J. Am. Chem. Soc. 135, 982 (2013). doi: 10.1021/ja311159j
|
[68] |
R. Otto, J. Ma, A. W. Ray, J. S. Daluz, J. Li, H. Guo, and R. E. Continetti, Science 343, 396 (2014). doi: 10.1126/science.1247424
|
[69] |
J. Ma and H. Guo, J. Phys. Chem. Lett. 6, 4822 (2015). doi: 10.1021/acs.jpclett.5b02366
|
[70] |
J. C. Polanyi, Acc. Chem. Res. 5, 161 (1972). doi: 10.1021/ar50053a001
|
[71] |
J. C. Polanyi, Angew. Chem. Int. Ed. 26, 952 (1987). doi: 10.1002/anie.198709521
|
[72] |
J. B. Kim, M. L. Weichman, T. F. Sjolander, D. M. Neumark, J. Kłos, M. H. Alexander, and D. E. Manolopoulos, Science 349, 510 (2015). doi: 10.1126/science.aac6939
|
[73] |
D. Yu, J. Chen, S. Cong, and Z. Sun, J. Phys. Chem. A 119, 12193 (2015).
|
[74] |
G. Li, L. Zhou, Q. S. Li, Y. Xie, and H. F. Schaefer, Phys. Chem. Chem. Phys. 14, 10891 (2012). doi: 10.1039/c2cp41555k
|
[75] |
X. Zhang, J. Chen, X. Xu, S. Liu, and D. H. Zhang, Phys. Chem. Chem. Phys. 23, 8809 (2021). doi: 10.1039/D1CP00641J
|
[76] |
X. Zhang, L. Li, J. Chen, S. Liu, and D. H. Zhang, Nat. Commun. 11, 223 (2020). doi: 10.1038/s41467-019-14097-y
|
[77] |
Y. Guo, M. Zhang, Y. Xie, and H. F. Schaefer, J. Chem. Phys. 139, 041101 (2013). doi: 10.1063/1.4816278
|
[78] |
J. Li, R. Dawes, and H. Guo, J. Chem. Phys. 139, 074302 (2013). doi: 10.1063/1.4817967
|
[79] |
J. Li, H. Song, and H. Guo, Phys. Chem. Chem. Phys. 17, 4259 (2015). doi: 10.1039/C4CP05165C
|
[80] |
H. Song, S. Y. Lee, Y. Lu, and H. Guo, J. Phys. Chem. A 119, 12224 (2015).
|
[81] |
B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys. 142, 241101 (2015). doi: 10.1063/1.4922650
|
[82] |
J. Zuo, Y. Li, H. Guo, and D. Xie, J. Phys. Chem. A 120, 3433 (2016). doi: 10.1021/acs.jpca.6b03488
|
[83] |
J. Zuo, B. Zhao, H. Guo, and D. Xie, Phys. Chem. Chem. Phys. 19, 9770 (2017). doi: 10.1039/C7CP00920H
|
[84] |
Z. Homayoon and J. M. Bowman, J. Phys. Chem. A 118, 545 (2014). doi: 10.1021/jp410935k
|
[85] |
N. Balucani, L. Cartechini, P. Casavecchia, Z. Homayoon, and J. M. Bowman, Mol. Phys. 113, 2296 (2015). doi: 10.1080/00268976.2015.1028499
|
[86] |
J. Li, C. Xie, and H. Guo, Phys. Chem. Chem. Phys. 19, 23280 (2017). doi: 10.1039/C7CP04578F
|
[87] |
J. Li, R. Dawes, and H. Guo, Phys. Chem. Chem. Phys. 18, 29825 (2016). doi: 10.1039/C6CP06232F
|
[88] |
A. Liu and J. Li, Mol. Phys. 119, e1944686 (2021). doi: 10.1080/00268976.2021.1944686
|
[89] |
M. Bai, D. Lu, and J. Li, Phys. Chem. Chem. Phys. 19, 17718 (2017). doi: 10.1039/C7CP02656K
|
[90] |
Y. Zhu, L. Ping, M. Bai, Y. Liu, H. Song, J. Li, and M. Yang, Phys. Chem. Chem. Phys. 20, 12543 (2018). doi: 10.1039/C8CP00938D
|
[91] |
R. Zheng, Y. Zhu, and H. Song, Phys. Chem. Chem. Phys. 21, 24054 (2019). doi: 10.1039/C9CP04721B
|
[92] |
H. Song, Y. Zhu, M. Pan, and M. Yang, Phys. Chem. Chem. Phys. 23, 22298 (2021). doi: 10.1039/D1CP03495B
|
[93] |
B. Jiang, M. Yang, D. Xie, and H. Guo, Chem. Soc. Rev. 45, 3621 (2016). doi: 10.1039/C5CS00360A
|
[94] |
G. J. Kroes, Phys. Chem. Chem. Phys. 23, 8962 (2021). doi: 10.1039/D1CP00044F
|
[95] |
B. J. Garrison and D. Srivastava, Annu. Rev. Phys. Chem. 46, 373 (1995). doi: 10.1146/annurev.pc.46.100195.002105
|
[96] |
B. Jiang, J. Li, and H. Guo, Int. Rev. Phys. Chem. 35, 479 (2016). doi: 10.1080/0144235X.2016.1200347
|
[97] |
T. T. Nguyen, E. Székely, G. Imbalzano, J. Behler, G. Csányi, M. Ceriotti, A. W. Götz, and F. Paesani, J. Chem. Phys. 148, 241725 (2018). doi: 10.1063/1.5024577
|
[98] |
B. Jiang, X. Ren, D. Xie, and H. Guo, Proc. Nat. Acad. Sci. USA 109, 10224 (2012). doi: 10.1073/pnas.1203895109
|
[99] |
T. Liu, Z. Zhang, B. Fu, X. Yang, and D. H. Zhang, Chem. Sci. 7, 1840 (2016). doi: 10.1039/C5SC03689E
|
[100] |
B. Jiang, H. Song, M. Yang, and H. Guo, J. Chem. Phys. 144, 164706 (2016). doi: 10.1063/1.4947492
|
[101] |
B. Jiang, M. Alducin, and H. Guo, J. Phys. Chem. Lett. 7, 327 (2016). doi: 10.1021/acs.jpclett.5b02737
|
[102] |
T. Liu, J. Chen, Z. Zhang, X. Shen, B. Fu, and D. H. Zhang, J. Chem. Phys. 148, 144705 (2018). doi: 10.1063/1.5023069
|
[103] |
D. Migliorini, F. Nattino, A. K. Tiwari, and G. J. Kroes, J. Chem. Phys. 149, 244706 (2018). doi: 10.1063/1.5059357
|
[104] |
C. Hu, Y. Zhang, and B. Jiang, J. Phys. Chem. C 124, 23190 (2020). doi: 10.1021/acs.jpcc.0c07182
|
[105] |
B. Jiang, D. Xie, and H. Guo, Chem. Sci. 4, 503 (2013). doi: 10.1039/C2SC21393A
|
[106] |
T. Liu, Z. Zhang, J. Chen, B. Fu, and D. H. Zhang, Phys. Chem. Chem. Phys. 18, 26358 (2016). doi: 10.1039/C6CP04690H
|
[107] |
L. Zhang and B. Jiang, Phys. Rev. Lett. 123, 106001 (2019). doi: 10.1103/PhysRevLett.123.106001
|
[108] |
L. Zhang and B. Jiang, J. Chem. Phys. 153, 214702 (2020). doi: 10.1063/5.0030490
|
[109] |
P. M. Hundt, B. Jiang, M. E. van Reijzen, H. Guo, and R. D. Beck, Science 344, 504 (2014). doi: 10.1126/science.1251277
|
[110] |
B. Jiang and H. Guo, Phys. Rev. Lett. 114, 166101 (2015). doi: 10.1103/PhysRevLett.114.166101
|
[111] |
B. Jiang and H. Guo, Phys. Rev. Lett. 124, 149901 (2020). doi: 10.1103/PhysRevLett.124.149901
|
[112] |
B. Jiang and H. Guo, J. Chem. Phys. 143, 164705 (2015). doi: 10.1063/1.4934357
|
[113] |
B. Jiang, Chem. Sci. 8, 6662 (2017). doi: 10.1039/C7SC02659E
|
[114] |
Q. Liu, L. Zhang, Y. Li, and B. Jiang, J. Phys. Chem. Lett. 10, 7475 (2019). doi: 10.1021/acs.jpclett.9b02570
|
[115] |
A. P. Bartók, M. C. Payne, R. Kondor, and G. Csányi, Phys. Rev. Lett. 104, 136403 (2010). doi: 10.1103/PhysRevLett.104.136403
|
[116] |
B. Kolb, X. Luo, X. Zhou, B. Jiang, and H. Guo, J. Phys. Chem. Lett. 8, 666 (2017). doi: 10.1021/acs.jpclett.6b02994
|
[117] |
X. Zhou, Y. Zhang, R. Yin, C. Hu, and B. Jiang, Chin. J. Chem. 39, 2917 (2021). doi: 10.1002/cjoc.202100303
|
[118] |
B. Jiang and H. Guo, Phys. Chem. Chem. Phys. 18, 21817 (2016). doi: 10.1039/C6CP03707K
|
[119] |
Y. Wang, Y. Li, J. Chen, I. Y. Zhang, and X. Xu, JACS Au 1, 543 (2021). doi: 10.1021/jacsau.1c00011
|
[120] |
Y. Zhang, X. Xu, and W. A. Goddard, Proc. Natl. Acad. Sci. USA 106, 4963 (2009). doi: 10.1073/pnas.0901093106
|
[121] |
I. Y. Zhang, X. Xu, Y. Jung, and W. A. Goddard, W. A., Proc. Natl. Acad. Sci. USA 108, 19896 (2011). doi: 10.1073/pnas.1115123108
|
[122] |
B. J. Smith, D. J. Swanton, J. A. Pople, H. F. Schaefer, and L. Radom, J. Chem. Phys. 92, 1240 (1990). doi: 10.1063/1.458133
|
[123] |
J. E. Fowler and H. F. I. Schaefer, J. Am. Chem. Soc. 117, 446 (1995). doi: 10.1021/ja00106a051
|
[124] |
C. Lee, H. Chen, and G. Fitzgerald, J. Chem. Phys. 101, 4472 (1994). doi: 10.1063/1.467434
|
[125] |
B. Temelso, K. A. Archer, and G. C. Shields, J. Phys. Chem. A 115, 12034 (2011). doi: 10.1021/jp2069489
|
[126] |
V. Babin, G. R. Medders, and F. Paesani, J. Phys. Chem. Lett. 3, 3765 (2012). doi: 10.1021/jz3017733
|
[127] |
E. Miliordos and S. S. Xantheas, J. Chem. Phys. 142, 234303 (2015). doi: 10.1063/1.4922262
|
[128] |
S. K. Reddy, S. C. Straight, P. Bajaj, C. Huy Pham, M. Riera, D. R. Moberg, M. A. Morales, C. Knight, A. W. Götz, and F. Paesani, J. Chem. Phys. 145, 194504 (2016). doi: 10.1063/1.4967719
|
[129] |
L. Ruiz Pestana, N. Mardirossian, M. Head-Gordon, and T. Head-Gordon, Chem. Sci. 8, 3554 (2017). doi: 10.1039/C6SC04711D
|
[130] |
C. C. David, Science 351, 1267 (2016). doi: 10.1126/science.aaf3061
|
[131] |
F. N. Keutsch and R. J. Saykally, Proc. Natl. Acad. Sci. USA 98, 10533 (2001). doi: 10.1073/pnas.191266498
|
[132] |
C. Aieta, M. Micciarelli, G. Bertaina, and M. Ceotto, Nat. Commun. 11, 4348 (2020). doi: 10.1038/s41467-020-18211-3
|
[133] |
C. Pérez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, and B. H. Pate, Science 336, 897 (2012). doi: 10.1126/science.1220574
|
[134] |
C. Pérez, S. Lobsiger, N. A. Seifert, D. P. Zaleski, B. Temelso, G. C. Shields, Z. Kisiel, and B. H. Pate, Chem. Phys. Lett. 571, 1 (2013). doi: 10.1016/j.cplett.2013.04.014
|
[135] |
C. Pérez, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, and B. H. Pate, Angew. Chem. Int. Ed. 126, 14596 (2014). doi: 10.1002/ange.201407447
|
[136] |
R. J. Saykally and G. A. Blake, Science 259, 1570 (1993). doi: 10.1126/science.259.5101.1570
|
[137] |
J. O. Richardson, C. Pérez, S. Lobsiger, A. A. Reid, B. Temelso, G. C. Shields, Z. Kisiel, D. J. Wales, B. H. Pate, and S. C. Althorpe, Science 351, 1310 (2016). doi: 10.1126/science.aae0012
|
[138] |
J. O. Richardson and S. C. Althorpe, J. Chem. Phys. 134, 054109 (2011). doi: 10.1063/1.3530589
|
[139] |
J. O. Richardson, S. C. Althorpe, and D. J. Wales, J. Chem. Phys. 135, 124109 (2011). doi: 10.1063/1.3640429
|
[140] |
G. R. Medders, V. Babin, and F. Paesani, J. Chem. Theory Comput. 9, 1103 (2013). doi: 10.1021/ct300913g
|
[141] |
V. Babin, C. Leforestier, and F. Paesani, J. Chem. Theory Comput. 9, 5395 (2013). doi: 10.1021/ct400863t
|
[142] |
V. Babin, G. R. Medders, and F. Paesani, J. Chem. Theory Comput. 10, 1599 (2014). doi: 10.1021/ct500079y
|
[143] |
B. Zhang, Y. Yu, Z. Zhang, Y. Y. Zhang, S. Jiang, Q. Li, S. Yang, H. S. Hu, W. Zhang, D. Dai, G. Wu, J. Li, D. H. Zhang, X. Yang, and L. Jiang, J. Phys. Chem. Lett. 11, 851 (2020). doi: 10.1021/acs.jpclett.9b03683
|
[144] |
H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997). doi: 10.1063/1.473987
|
[145] |
N. Q. Su, Z. Zhu, and X. Xu, Proc. Natl. Acad. Sci. USA 115, 2287 (2018). doi: 10.1073/pnas.1713047115
|
[146] |
I. Y. Zhang and X. Xu, J. Phys. Chem. Lett. 10, 2617 (2019). doi: 10.1021/acs.jpclett.9b00946
|
[147] |
G. Li, Y. Y. Zhang, Q. Li, C. Wang, Y. Yu, B. Zhang, H. S. Hu, W. Zhang, D. Dai, G. Wu, D. H. Zhang, J. Li, X. Yang, and L. Jiang, Nat. Commun. 11, 5449 (2020). doi: 10.1038/s41467-020-19226-6
|
[148] |
R. N. Pribble and T. S. Zwier, Science 265, 75 (1994). doi: 10.1126/science.265.5168.75
|
[149] |
X. Chen, Y. F. Zhao, L. S. Wang, and J. Li, Comput. Theor. Chem. 1107, 57 (2017). doi: 10.1016/j.comptc.2016.12.028
|
[150] |
A. Lenz and L. Ojamäe, J. Phys. Chem. A 110, 13388 (2006). doi: 10.1021/jp066372x
|
[151] |
D. R. Moberg, D. Becker, C. W. Dierking, F. Zurheide, B. Bandow, U. Buck, A. Hudait, V. Molinero, F. Paesani, and T. Zeuch, Proc. Natl. Acad. Sci. USA 116, 24413 (2019).
|
[152] |
Y. Zhao, X. Chen, and J. Li, Nano Res. 10, 3407 (2017). doi: 10.1007/s12274-017-1553-z
|
[153] |
B. Temelso, K. L. Klein, J. W. Mabey, C. Perez, B. H. Pate, Z. Kisiel, and G. C. Shields, J. Chem. Theory Comput. 14, 1141 (2018). doi: 10.1021/acs.jctc.7b00938
|
[154] |
J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). doi: 10.1063/1.2121687
|
[155] |
J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 (1933). doi: 10.1063/1.1749327
|
[156] |
A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971). doi: 10.1063/1.1676585
|
[157] |
K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993). doi: 10.1063/1.465574
|
[158] |
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). doi: 10.1103/PhysRevB.46.6671
|
[159] |
A. D. Becke, Phys. Rev. A 38, 3098 (1988). doi: 10.1103/PhysRevA.38.3098
|
[160] |
M. Matsumoto, S. Saito, and I. Ohmine, Nature 416, 409 (2002). doi: 10.1038/416409a
|
[161] |
W. L. Jorgensen and J. D. Madura, Mol. Phys. 56, 1381 (1985). doi: 10.1080/00268978500103111
|
[162] |
M. Del Ben, M. Sch onherr, J. Hutter, and J. VandeVondele, J. Phys. Chem. Lett. 4, 3753 (2013). doi: 10.1021/jz401931f
|
[163] |
H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). doi: 10.1021/j100308a038
|
[164] |
C. W. Liu, F. Wang, L. Yang, X. Z. Li, W. J. Zheng, and Y. Q. Gao, J. Phys. Chem. B 118, 743 (2014). doi: 10.1021/jp408439j
|
[165] |
Q. Zhang, T. Wu, C. Chen, S. Mukamel, and W. Zhuang, Proc. Natl. Acad. Sci. USA 114, 10023 (2017). doi: 10.1073/pnas.1707453114
|
[166] |
Q. Zhang, H. Chen, T. Wu, T. Jin, Z. Pan, J. Zheng, Y. Gao, and W. Zhuang, Chem. Sci. 8, 1429 (2017). doi: 10.1039/C6SC03320B
|
[167] |
J. Behler, Int. J. Quantum Chem. 115, 1032 (2015). doi: 10.1002/qua.24890
|
[168] |
S. Manzhos, R. Dawes, and T. Carrington, Int. J. Quantum Chem. 115, 1012 (2015). doi: 10.1002/qua.24795
|
[169] |
S. Ma and Z. P. Liu, ACS Catal. 10, 13213 (2020). doi: 10.1021/acscatal.0c03472
|
[170] |
M. Pinheiro, F. Ge, N. Ferré, P. O. Dral, and M. Barbatti, Chem. Sci. 12, 14396 (2021). doi: 10.1039/D1SC03564A
|
[171] |
J. Behler, J. Chem. Phys. 145, 170901 (2016). doi: 10.1063/1.4966192
|
[172] |
Y. Zhang, C. Hu, and B. Jiang, J. Phys. Chem. Lett. 10, 4962 (2019). doi: 10.1021/acs.jpclett.9b02037
|
[173] |
T. Morawietz and J. Behler, J. Phys. Chem. A 117, 7356 (2013). doi: 10.1021/jp401225b
|
[174] |
A. P. Bartók, R. Kondor, and G. Csányi, Phys. Rev. B 87, 184115 (2013). doi: 10.1103/PhysRevB.87.184115
|
[175] |
C. W. Rosenbrock, K. Gubaev, A. V. Shapeev, L. B. Pártay, N. Bernstein, G. Csányi, and G. L. W. Hart, npj Comput. Mater. 7, 24 (2021). doi: 10.1038/s41524-020-00477-2
|
[176] |
D. Hankins, J. W. Moskowitz, and F. H. Stillinger, J. Chem. Phys. 53, 4544 (1970). doi: 10.1063/1.1673986
|
[177] |
R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, Science 315, 1249 (2007). doi: 10.1126/science.1136371
|
[178] |
Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011). doi: 10.1063/1.3554905
|
[179] |
G. R. Medders, V. Babin, and F. Paesani, J. Chem. Theory Comput. 10, 2906 (2014). doi: 10.1021/ct5004115
|
[180] |
M. Riera, E. P. Yeh, and F. Paesani, J. Chem. Theory Comput. 16, 2246 (2020). doi: 10.1021/acs.jctc.9b01175
|
[181] |
M. Riera, A. Hirales, R. Ghosh, and F. Paesani, J. Phys. Chem. B 124, 11207 (2020). doi: 10.1021/acs.jpcb.0c08728
|
[182] |
K. M. Hunter, J. C. Wagner, M. Kalaj, S. M. Cohen, W. Xiong, and F. Paesani, J. Phys. Chem. C 125, 12451 (2021). doi: 10.1021/acs.jpcc.1c03145
|
[183] |
A. Nandi, C. Qu, P. L. Houston, R. Conte, Q. Yu, and J. M. Bowman, J. Phys. Chem. Lett. 12, 10318 (2021). doi: 10.1021/acs.jpclett.1c03152
|
[184] |
J. P. Heindel, Q. Yu, J. M. Bowman, and S. S. Xantheas, J. Chem. Theory Comput. 14, 4553 (2018). doi: 10.1021/acs.jctc.8b00598
|
[185] |
D. J. Arismendi-Arrieta, M. Riera, P. Bajaj, R. Prosmiti, and F. Paesani, J. Phys. Chem. B 120, 1822 (2016). doi: 10.1021/acs.jpcb.5b09562
|
[186] |
P. Bajaj, A. W. Götz, and F. Paesani, J. Chem. Theory Comput. 12, 2698 (2016). doi: 10.1021/acs.jctc.6b00302
|
[187] |
M. Riera, N. Mardirossian, P. Bajaj, A. W. Götz, and F. Paesani, J. Chem. Phys. 147, 161715 (2017). doi: 10.1063/1.4993213
|
[188] |
S. Grimme, J. Chem. Phys. 124, 034108 (2006). doi: 10.1063/1.2148954
|
[189] |
Z. N. Chen, T. Shen, Y. Wang, and I. Y. Zhang, CCS Chem. 3, 136 (2021). doi: 10.31635/ccschem.020.202000635
|
[190] |
S. Duan, I. Y. Zhang, Z. Xie, and X. Xu, J. Am. Chem. Soc. 142, 6902 (2020). doi: 10.1021/jacs.0c01549
|
[191] |
K. Yagi, S. Hirata, and K. Hirao, Phys. Chem. Chem. Phys. 10, 1781 (2008). doi: 10.1039/b719093j
|