Efficient monomer-based quantum chemistry methods for molecular and ionic clusters

Annual Reports in Computational Chemistry

Volumn 9, Issue , 2013, Pages 25-58

  Jacobson, Leif D ^a   Richard, Ryan M ^b   Lao, Ka Un ^b   Herbert, John M ^b  

^a YALE UNIVERSITY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

Fragment based quantum chemistry; Many body expansion; Non covalent interactions; Symmetry adapted perturbation theory

Indexed keywords

EID: 84882425554     PISSN: 15741400     EISSN: None     Source Type: Book Series    
DOI: 10.1016/B978-0-444-62672-1.00002-9     Document Type: Chapter

References (108)

1. VandeVondele J., Borstnik U., Hutter J. J. Chem. Theory Comput. 2012, 8:3565-3573.
2. Yoo S., Aprà E., Zeng X.C., Xantheas S.S. J. Phys. Chem. Lett. 2010, 1:3122-3127.
3. Colbourn E.A., Douglas A.E. J. Chem. Phys. 1976, 65:1741-1745.
4. Yakovchuk P., Protozanova E., Frank-Kamenetskii M.D. Nucleic Acids Res. 2006, 34:564-574.
5. Autumn K., Sitti M., Liang Y.A., Peattie A.M., Hansen W.R., Sponberg S., Kenny T.W., Fearing R., Isrealachvili J.N., Full R.J. Proc. Natl. Acad. Sci. U. S. A 2002, 99:12252-12256.
6. McMullan R.K., Kvick Å., Popelier P. Acta Crystallgr. B 1992, 48:726-731.
7. Headen T.F., Howard C.A., Skipper N.T., Wilkinson M.A., Bowron D.T., Soper A.K. J. Am. Chem. Soc. 2010, 132:5735-5742.
8. Cohen A.J., Mori-Sanchez P., Yang W. Chem. Rev. 2012, 112:289-320.
9. Grimme S. WIREs Comput. Mol. Sci. 2011, 1:211-228.
10. Hopkins B.W., Tschumper G.S. J. Phys. Chem. A 2004, 108:2941-2948.
11. Hobza P. Acc. Chem. Res. 2012, 45:663-672.
12. Gordon M.S., Fedorov D.G., Pruitt S.R., Slipchenko L.V. Chem. Rev. 2011, 112:632-672.
13. Wen S., Nanda K., Huang Y., Beran G.J.O. Phys. Chem. Chem. Phys. 2012, 14:7579-7590.
14. Jeziorski B., Moszynski R., Szalewicz K. Chem. Rev. 1994, 94:1887-1930.
15. Hohenstein E.G., Sherrill C.D. WIREs Comput. Mol. Sci. 2012, 2:304-326.
16. Szalewicz K. WIREs Comput. Mol. Sci. 2012, 2:254-272.
17. Sebetci A., Beran G.J.O. J. Chem. Theory Comput. 2010, 6:155-167.
18. Vreven T., Morokuma K. Annu. Rep. Comput. Chem. 2006, 2:35-51.
19. Beran G.J.O. J. Chem. Phys. 2009, 130(164115):1-9.
20. Beran G.J.O., Nanda K. J. Phys. Chem. Lett. 2010, 1:3480-3487.
21. Nanda K.D., Beran G.J.O. J. Chem. Phys. 2012, 137(174106):1-11.
22. Mayhall N.J., Raghavachari K. J. Chem. Theory Comput. 2011, 7:1336-1343.
23. Christie R.A., Jordan K.D. Intermolecular Forces and Clusters II. Structure and Bonding 2005, 116:27-41. Springer, Berlin. D. Wales, R.A. Christie (Eds.).
24. Cui J., Liu H., Jordan K.D. J. Phys. Chem. B 2006, 110:18872-18878.
25. Dahlke E.E., Truhlar D.G. J. Chem. Theory Comput. 2007, 3:46-53.
26. Dahlke E.E., Truhlar D.G. J. Chem. Theory Comput. 2007, 3:1342-1348.
27. Dahlke E.E., Truhlar D.G. J. Chem. Theory Comput. 2008, 4:1-6.
28. Dahlke E.E., Leverentz H.R., Truhlar D.G. J. Chem. Theory Comput. 2008, 4:33-41.
29. Ganesh V., Dongare R.K., Balanarayan P., Gadre S.R. J. Chem. Phys. 2006, 125(104109):1-10.
30. Rahalkar A.P., Ganesh V., Gadre S.R. J. Chem. Phys. 2008, 129(234101):1-7.
31. Rahalkar A.P., Katouda M., Gadre S.R., Nagase S. J. Comput. Chem. 2010, 31:2405-2418.
32. Sahu N., Yeole S.D., Gadre S.R. J. Chem. Phys. 2013, 138(104101):1-6.
33. Li W., Li S., Jiang Y. J. Phys. Chem. A 2007, 111:2193-2199.
34. Hua S., Hua W., Li S. J. Phys. Chem. A 2010, 114:8126-8134.
35. Li W., Hua W., Fang T., Li S. Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology 2011, 227-258. Wiley, Hoboken, NJ. J.R. Reimers (Ed.).
36. Mayhall N.J., Raghavachari K. J. Chem. Theory Comput. 2012, 8:2669-2675.
37. Richard R.M., Herbert J.M. J. Chem. Phys. 2012, 137(064113):1-17.
38. Richard R.M., Herbert J.M. J. Chem. Theory Comput. 2013, 9:1408-1416.
39. Kamiya M., Hirata S., Valiev M. J. Chem. Phys. 2008, 128(074103):1-11.
40. Fedorov D.G., Nagata T., Kitaura K. Phys. Chem. Chem. Phys. 2012, 14:7562-7577.
41. Tschumper G.S. Chem. Phys. Lett. 2006, 427:185-191.
42. Elsohly A.M., Shaw C.L., Guice M.E., Smith B.D., Tschumper G.S. Mol. Phys. 2007, 105:2777-2782.
43. Bates D.M., Smith J.R., Tschumper G.S. J. Chem. Theory Comput. 2011, 7:2753-2760.
44. Chałasiński G., Szczȩśniak M.M., Kendall R.A. J. Chem. Phys. 1994, 101:8860-8869.
45. Turki N., Milet A., Rahmouni A., Ouamerali O., Moszynski R., Kochanski E., Wormer P.E.S. J. Chem. Phys. 1998, 109:7157-7168.
46. Pedulla J.M., Kim K., Jordan K.D. Chem. Phys. Lett. 1998, 291:78-84.
47. Tauer T.P., Sherrill C.D. J. Phys. Chem. A 2005, 109:10475-10478.
48. Ringer A.L., Sherrill C.D. Chem. Eur. J. 2008, 14:2452-2547.
49. Chen Y., Li H. J. Phys. Chem. A 2010, 114:11719-11724.
50. Xie W., Song L., Truhlar D.G., Gao J. J. Chem. Phys. 2008, 128(234108):1-9.
51. Jacobson L.D., Herbert J.M. J. Chem. Phys. 2011, 134(094118):1-17.
52. Herbert J.M., Jacobson L.D., Lao K.U., Rohrdanz M.A. Phys. Chem. Chem. Phys. 2012, 14:7679-7699.
53. Lao K.U., Herbert J.M. J. Phys. Chem. Lett. 2012, 3:3241-3248.
54. Lao K.U., Herbert J.M. J. Chem. Phys. 2013, 139(034107):1-16.
55. Deev V., Collins M.A. J. Chem. Phys. 2005, 122(154102):1-12.
56. Kohn W. Phys. Rev. Lett. 1996, 76:3168-3171.
57. Prodan E., Kohn W. Proc. Natl. Acad. Sci. U. S. A. 2005, 102:11635-11638.
58. Collins M.A., Deev V.A. J. Chem. Phys. 2006, 125(104104):1-15.
59. Addicoat M.A., Collins M.A. J. Chem. Phys. 2009, 131(104103):1-9.
60. Collins M.A. Phys. Chem. Chem. Phys. 2012, 14:7744-7751.
61. Leverentz H.R., Truhlar D.G. J. Chem. Theory Comput. 2009, 5:1573-1584.
62. Lao K.U., Herbert J.M. J. Phys. Chem. A 2012, 116:3042-3047.
63. Das D., Eurenius K.P., Billings E.M., Sherwood P., Chatfield D.C., Hodošček M., Brooks B.R. J. Chem. Phys. 2002, 117:10534-10547.
64. Xie W., Gao J. J. Chem. Theory Comput. 2007, 3:1890-1900.
65. Xie W., Orozco M., Truhlar D.G., Gao J. J. Chem. Phys. 2009, 5:459-467.
66. Gao J. J. Chem. Phys. 1998, 109:2346-2354.
67. Jurečka P., Šponer J., Černý J., Hobza P. Phys. Chem. Chem. Phys. 2006, 8:1985-1993.
68. Takatani T., Hohenstein E.G., Malagoli M., Marshall M.S., Sherrill C.D. J. Chem. Phys. 2010, 132(144104):1-5.
69. Han J., Truhlar D.G., Gao J. Theor. Chem. Acc. 2012, 131(1161):1-15.
70. Khaliullin R., Head-Gordon M., Bell A.T. J. Chem. Phys. 2006, 124(204105):1-11.
71. Breneman C.M., Wiberg K.B. J. Comput. Chem. 1990, 11:361-373.
72. Lotrich V.F., Szalewicz K. J. Chem. Phys. 1997, 106:9668-9687.
73. Lotrich V.F., Szalewicz K. J. Chem. Phys. 2000, 112:112-121.
74. Moszynski R., Wormer P.E.S., Jeziorski B., van der Avoird A. J. Chem. Phys. 1995, 103:8058.
75. Williams H.L., Chabalowski C.F. J. Phys. Chem. A 2001, 105:646-659.
76. Misquitta A.J., Szalewicz K. Chem. Phys. Lett. 2002, 357:301-306.
77. Pople J.A., Krishnan R., Schegel H.B., Binkley J.S. Int. J. Quantum Chem. Symp. 1979, 13:225-241.
78. Jeziorski B., Moszynski R., Ratkiewicz A., Rybak S., Szalewicz K., Williams H.L. Methods and Techniques in Computational Chemistry: METECC-94 1993, Vol. B:79-129. STEF, Cagliari, (chapter 3).
79. Williams H.L., Mas E.M., Szalewicz K., Jeziorski B. J. Chem. Phys. 1995, 103:7374-7391.
80. Wolinski K., Pulay P. J. Chem. Phys. 2003, 118:9497-9503.
81. Steele R.P., DiStasio R.A., Shao Y., Kong J., Head-Gordon M. J. Chem. Phys. 2006, 125(074108):1-11.
82. Rohrdanz M.A., Martins K.M., Herbert J.M. J. Chem. Phys. 2009, 130(054112):1-8.
83. Burnham C.J., Xantheas S.S. J. Chem. Phys. 2002, 116:1479-1492.
84. Hohenstein E.G., Sherrill C.D. J. Chem. Phys. 2010, 133(014101):1-12.
85. Iikura H., Tsuneda T., Yanai T., Hirao K. J. Chem. Phys. 2001, 115:3540-3544.
86. Henderson T.M., Janesko B.G., Scuseria G.E. J. Phys. Chem. A 2008, 112:12530-12542.
87. Lange A.W., Rohrdanz M.A., Herbert J.M. J. Phys. Chem. B 2008, 112:6304-6308.
88. Baer R., Livshits E., Salzner U. Annu. Rev. Phys. Chem. 2010, 61:85-109.
89. Hesselmann A. J. Phys. Chem. A 2011, 115:11321-11330.
90. Grimme S. J. Comput. Chem. 2006, 27:1787-1799.
91. Tozer D.J., Handy N.C. J. Chem. Phys. 1998, 109:10180-10189.
92. Gruning M., Gritsenko O.V., van Gisbergen S.J.A., Baerends E.J. J. Chem. Phys. 2001, 114:652-660.
93. Řezác J., Riley K.E., Hobza P. J. Chem. Theory Comput. 2011, 7:2427-2438.
94. Hohenstein E.G., Sherrill C.D. J. Chem. Phys. 2010, 132(184111):1-10.
95. DiStasio R.A., Head-Gordon M. Mol. Phys. 2007, 105:1073-1083.
96. Pitonňák M., Řezác J., Hobza P. Phys. Chem. Chem. Phys. 2010, 12:9611-9614.
97. Pitonňák M., Neogrády P., Černý J., Grimme S., Hobza P. ChemPhysChem 2009, 10:282-289.
98. Gordon M.S., Freitag M.A., Bandyopadhyay P., Jensen J.H., Kairys V., Stevens W.J. J. Phys. Chem. A 2001, 105:293-307.
99. Gordon M.S., Slipchenko L.V., Li H., Jensen J.H. Annu. Rep. Comput. Chem. 2007, 3:177-193.
100. Flick J.C., Kosenkov D., Hohenstein E.G., Sherrill C.D., Slipchenko L.V. J. Chem. Theory Comput. 2012, 8:2835-2843.
101. Herbert J.M., Head-Gordon M. J. Am. Chem. Soc. 2006, 128:13932-13939.
102. Podeszwa R., Pernal K., Patkowski K., Szalewicz K. J. Phys. Chem. Lett. 2010, 1:550-555.
103. Richard R.M., Lao K.U., Herbert J.M. J. Phys. Chem. Lett. 2013, 4:2674-2680.
104. Richard, R. M.; Lao, K. U.; Herbert, J. M. Manuscript in preparation.
105. Sherrill C.D. J. Chem. Phys. 2010, 132(110902):1-7.
106. Shao Y., et al. Phys. Chem. Chem. Phys. 2006, 8:3172-3191.
107. Krylov A.I., Gill P.M.W. WIREs Comput. Mol. Sci. 2013, 3:317-326.
108. Misquitta A.J., Szalewicz K. J. Chem. Phys. 2005, 122(214109):1-19.