Ab initio studies of ionization potentials of hydrated hydroxide and hydronium

Physical Review Letters

Volumn 111, Issue 8, 2013, Pages

  Swartz, Charles W ^a   Wu, Xifan ^a  

^a Temple University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO STUDY; ELECTRON EXCITATIONS; MANY-BODY APPROACH; MOLECULAR EXCITATIONS; POTENTIAL DISTRIBUTIONS; SOLVATION SHELL; STABLE CONFIGURATION;

HYDRATION; MOLECULAR DYNAMICS;

IONIZATION POTENTIAL;

EID: 84883243616     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.111.087801     Document Type: Article

References (34)

1. D. Marx, A. Chandra, and M. K. Tuckerman, Chem. Rev. 110, 2174 (2010). CHREAY 0009-2665 10.1021/cr900233f
2. M. Tuckerman, A. Chandra, and D. Marx, Acc. Chem. Res. 39, 151 (2006). ACHRE4 0001-4842 10.1021/ar040207n
3. A. Hassanali, M. K. Prakash, H. Eshet, and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 108, 20 410 (2011). PNASA6 0027-8424 10.1073/pnas.1112486108
4. J. T. Hynes, Nature (London) 397, 565 (1999). NATUAS 0028-0836 10.1038/17487
5. D. Asthagiri, L. Pratt, J. D. Kress, and M. Gomez, Proc. Natl. Acad. Sci. U.S.A. 101, 7229 (2004). PNASA6 0027-8424 10.1073/pnas.0401696101
6. B. Winter, M. Faubel, I. Hertel, C. Pettenkofer, S. Bradforth, B. Jagoda-Cwiklik, L. Cwiklik, and P. Jungwirth, J. Am. Chem. Soc. 128, 3864 (2006). JACSAT 0002-7863 10.1021/ja0579154
7. A. Chandra, M. E. Tuckerman, and D. Marx, Phys. Rev. Lett. 99, 145901 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.145901
8. B. Winter, R. Weber, I. V. Hertel, M. Faubel, P. Jungwirth, E. C. Brown, and S. E. Bradforth, J. Am. Chem. Soc. 127, 7203 (2005). JACSAT 0002-7863 10.1021/ja042908l
9. B. Winter, R. Weber, W. Widdra, M. Dittmar, M. Faubel, and I. V. Hertel, J. Phys. Chem. A 108, 2625 (2004). JPCAFH 1089-5639 10.1021/jp030263q
10. R. Weber, Ph.D. thesis, Freie Universita, 2003.
11. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
12. P. H.-L. Sit, C. Bellin, B. Barbiellini, D. Testemale, J.-L. Hazamann, T. Buslaps, N. Marzari, and A. Shukla, Phys. Rev. B 76, 245413 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.76.245413
13. L. Hedin, Phys. Rev. 139, A796 (1965). PHRVAO 0031-899X 10.1103/PhysRev.139.A796
14. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). RMPHAT 0034-6861 10.1103/RevModPhys.74.601
15. M. Tuckerman, K. Laasonen, and M. Parrinello, J. Chem. Phys. 103, 150 (1995). JCPSA6 0021-9606 10.1063/1.469654
16. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 37, 2733 (1988). PRBMDO 0163-1829 10.1103/PhysRevB.37.2733
17. X. Wu, A. Selloni, and R. Car, Phys. Rev. B 79, 085102 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.085102
18. W. Chen, X. Wu, and R. Car, Phys. Rev. Lett. 105, 017802 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.017802
19. L. Kong, X. Wu, and R. Car, Phys. Rev. B 86, 134203 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.134203
20. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Rev. Mod. Phys. 84, 1419 (2012). RMPHAT 0034-6861 10.1103/RevModPhys.84.1419
21. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
22. P. Giannozzi, P. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarrotti, M. Cococcioni, and I. Dabo, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
23. Z. Li, Ph.D. thesis, Princeton University, 2012.
24. G. P. Johari and S. J. Jones, Proc. R. Soc. A 349, 467 (1976). PRLAAZ 1364-5021 10.1098/rspa.1976.0085
25. B. Kirchner, ChemPhysChem 8, 41 (2007). CPCHFT 1439-4235 10.1002/cphc.200600476
26. D. Prenergast, J. Grossman, and G. Galli, J. Chem. Phys. 123, 014501 (2005). JCPSA6 0021-9606 10.1063/1.1940612
27. D. Marx, M. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999). NATUAS 0028-0836 10.1038/17579
28. C. Zhang, J. Wu, G. Galli, and F. Gygi, J. Chem. Theory Comput. 7, 3054 (2011). 1549-9618 10.1021/ct200329e
29. B. Santra, J. Klimeš, D. Alfé, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.185701
30. R. A. DiStasio, O. Anatole von Lilienfeld, and A. Tkatchenko, Proc. Natl. Acad. Sci. U.S.A. 109, 14 791 (2012). PNASA6 0027-8424 10.1073/pnas.1208121109
31. C. Zhang, T. A. Pham, F. Gygi, and G. Galli, J. Chem. Phys. 138, 181102 (2013). JCPSA6 0021-9606 10.1063/1.4804621
32. C. Zhang, D. Donadio, F. Gygi, and G. Galli, J. Chem. Theory Comput. 7, 1443 (2011). 1549-9618 10.1021/ct2000952
33. W. Kang and M. S. Hybertsen, Phys. Rev. B 82, 195108 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.195108
34. D. Lu, F. Gygi, and G. Galli, Phys. Rev. Lett. 100, 147601 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.147601