Theoretical Description of Water from Single-Molecule to Condensed Phase: Recent Progress on Potential Energy Surfaces and Molecular Dynamics

Jun Chen; Wei Zhuang

doi:10.1063/1674-0068/cjcp2201005

Volume 35 Issue 2

Apr. 2022

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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

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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

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Theoretical Description of Water from Single-Molecule to Condensed Phase: Recent Progress on Potential Energy Surfaces and Molecular Dynamics

doi: 10.1063/1674-0068/cjcp2201005

Jun Chen^{a, b
,
,},
Wei Zhuang^{a, b
,
,}

a.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
b.
Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fuzhou 350108, China

More Information

Corresponding author: Jun Chen, E-mail: chenjun@fjirsm.ac.cn; Wei Zhuang, E-mail: wzhuang@fjirsm.ac.cn
Received Date: 2022-01-07
Accepted Date: 2022-03-07
Publish Date: 2022-04-27

Abstract

Abstract

In this work, we review recent progress on the view of potential energy surfaces and molecular dynamics study of water and its related reactions in the last decade or so. Some important gas-phase reactions of water with radicals, chemisorbed dissociative dynamics of water on solid surfaces, and statistical mechanics and vibrational spectrum simulations of water from clusters to the condensed phase have been introduced. The recently developed machine learning techniques, such as the neural networks in a combination of permutational invariant polynomials or fundamental invariants, the atomic neural networks framework, the gaussian approximation potentials with the smooth overlap of atomic position kernel, as well as the many-body expansion framework for the construction of highly accurate potential energy surfaces, have also been discussed. Finally, some suggestions have been provided for further improvement of the potential energy surfaces and dynamics methods of water-related systems.
- H₂O,
- Potential energy surface,
- Machine learning,
- Density functional theory,
- Molecular dynamics

^†Part of Special Issue "In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary".

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References

[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