Semiempirical quantum-chemical methods in computational chemistry

Theory and Applications of Computational Chemistry

Volumn , Issue , 2005, Pages 559-580

  Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84885105096     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-044451719-7/50064-0     Document Type: Chapter

References (160)

1. http://www.m-w.com/dictionary.htm.
2. Hückel E. Z. Phys. 1931, 70:204-286.
3. Hoffmann R. J. Chem. Phys. 1963, 39:1397-1412.
4. Hoffmann R. J. Chem. Phys. 1964, 40:2745.
5. Hoffmann R. Angew. Chem. Int. Ed. 1982, 21:711-725.
6. Fukui K. Angew. Chem. Int. Ed. 1982, 21:801-809.
7. Albright T.A., Burdett J.K., Whangbo M.-H. Orbital interactions in chemistry 1985, Wiley, Berlin.
8. Pariser R., Parr R.G. J. Chem. Phys. 1953, 21:466-471.
9. Pariser R., Parr R.G. J. Chem. Phys. 1953, 21:767-776.
10. Pople J.A. Trans. Faraday Soc. 1953, 49:1375-1385.
11. Parr R.G. The quantum theory of molecular electronic structure 1963, WA Benjamin, New York.
12. Salem L. The molecular orbital theory of conjugated systems 1966, WA Benjamin, New York.
13. Pople J.A., Santry D.P., Segal G.A. J. Chem. Phys. 1965, 43:S129-S135.
14. Pople J.A., Segal G.A. J. Chem. Phys. 1966, 44:3289-3296.
15. Pople J.A., Beveridge D.L., Dobosh P.A. J. Chem. Phys. 1967, 47:2026-2033.
16. Bingham R.C., Dewar M.J.S., Lo D.H. J. Am. Chem. Soc. 1975, 97:1285-1293.
17. Dewar M.J.S., Thiel W. J. Am. Chem. Soc. 1977, 99:4899-4907.
18. Dewar M.J.S., Thiel W. J. Am. Chem. Soc. 1977, 99:4907-4917.
19. Dewar M.J.S., Zoebisch E., Healy E.F., Stewart J.J.P. J. Am. Chem. Soc. 1985, 107:3902-3909.
20. Stewart J.J.P. J. Comput. Chem. 1989, 10:209-220.
21. Stewart J.J.P. J. Comput. Chem. 1989, 10:221-264.
22. Nanda D.N., Jug K. Theor. Chim. Acta 1980, 57:95-106.
23. Jug K., Iffert R., Schulz J. Int. J. Quantum Chem. 1987, 32:265-277.
24. Zerner M.C., Ridley J. Theor. Chim. Acta 1973, 32:111-134.
25. Bacon A.D., Zerner M.C. Theor. Chim. Acta 1979, 53:21-54.
26. Del Bene J., Jaffé H.H. J. Chem. Phys. 1968, 48:1807-1813.
27. Pople J.A. J. Am. Chem. Soc. 1975, 97:5306-5308.
28. Hehre W.J. J. Am. Chem. Soc. 1975, 97:5308-5310.
29. Dewar M.J.S. J. Am. Chem. Soc. 1975, 97:6591.
30. Dewar M.J.S. J. Phys. Chem. 1985, 89:2145-2150.
31. Dewar M.J.S. The molecular orbital theory of organic chemistry 1969, McGraw-Hill, New York.
32. Pople J.A., Beveridge D.L. Approximate molecular orbital theory 1970, Academic Press, New York.
33. Murrell J.N., Harget A.J. Semiempirical self-consistent-field molecular orbital theory of molecules 1972, Wiley, New York.
34. Modern theoretical chemistry 1977, Vols. 7-8. Plenum, New York. G.A. Segal (Ed.).
35. Scholz M., Köhler H.J. Quantenchemie 1981, Vol. 3. Hüthig, New York.
36. Clark T. A handbook of computational chemistry 1985, Wiley, Heidelberg.
37. Dewar M.J.S. Science 1975, 187:1037-1044.
38. Jug K. Theor. Chim. Acta 1980, 54:263-300.
39. Thiel W. Tetrahedron 1988, 44:7393-7408.
40. Stewart J.J.P. J. Comp.-Aided Mol. Design 1990, 4:1-103.
41. Stewart J.J.P. Reviews in computational chemistry 1990, Vol. 1:45-81. VCH Publishers, New York. K.B. Lipkowitz, D.B. Boyd (Eds.).
42. Zerner M.C. Reviews in computational chemistry 1991, Vol. 2:313-365. VCH Publishers, New York. K.B. Lipkowitz, D.B. Boyd (Eds.).
43. Thiel W. Adv. Chem. Phys. 1996, 93:703-757.
44. Thiel W. Modern methods and algorithms of quantum chemistry. NIC Series 2000, Vol. 3:261-283. John von Neumann Institute for Computing, New York. J. Grotendorst (Ed.).
45. Thiel W. Handbook of molecular physics and quantum chemistry 2003, Vol. 2:487-502. Wiley, Jülich, Germany. S. Wilson (Ed.).
46. Bredow T., Jug K. Theor. Chem. Acc. 2005, 113:1-14.
47. Dewar M.J.S., Thiel W. Theor. Chim. Acta 1977, 46:89-104.
48. Thiel W., Voityuk A.A. Theor. Chim. Acta 1992, 81:391-404.
49. Thiel W., Voityuk A.A. Theor. Chim. Acta 1996, 93:315.
50. Kolb M. Ph.D. Thesis, Universität Wuppertal 1991.
51. Kolb M., Thiel W. J. Comput. Chem. 1993, 14:775-789.
52. Weber W. Ph.D. Thesis, Universität Zürich 1996.
53. Weber W., Thiel W. Theor. Chem. Acc. 2000, 103:495-506.
54. Scholten M. Ph.D. Thesis, Universität Düsseldorf 2003.
55. Thiel W. Computational thermochemistry, ACS Symposium Series 667 1998, 142-161. American Chemical Society, Chicester. K.K. Irikura, D.J. Frurip (Eds.).
56. Thiel W., Voityuk A.A. J. Phys. Chem. 1996, 100:616-626.
57. SPARTAN 4.0, Wavefunction Inc., 18401, Von Karman Avenue, Irvine, CA 92715, 1995.
58. Voityuk A.A., Rösch N. J. Phys. Chem. A 2000, 104:4089-4094.
59. Lopez X., York D.M. Theor. Chem. Acc. 2003, 109:149-159.
60. Winget P., Horn A.H.C., Selcuki C., Martin B., Clark T. J. Mol. Model. 2003, 9:408-414.
61. Stewart J.J.P. J. Mol. Model. 2004, 10:6-12.
62. Repasky M.P., Chandrasekhar J., Jorgensen W.L. J. Comput. Chem. 2002, 23:1601-1622.
63. Tubert-Brohman I., Guimaraes C.R.W., Repasky M.P., Jorgensen W.L. J. Comput. Chem. 2004, 25:138-150.
64. Casadenus R., Moreno M., Gonzalez-Lafont A., Lluch J.M., Repasky M.P. J. Comput. Chem. 2004, 25:99-105.
65. Ahlswede B., Jug K. J. Comput. Chem. 1999, 20:563-571.
66. Ahlswede B., Jug K. J. Comput. Chem. 1999, 20:572-578.
67. Jug K., Geudtner G., Homann T. J. Comput. Chem. 2000, 21:974-987.
68. Bredow T., Geudtner G., Jug K. J. Comput. Chem. 2001, 22:861-887.
69. Head J.D. Int. J. Quantum Chem. 2003, 95:580-592.
70. Winget P., Selcuki C., Horn A.H.C., Martin B., Clark T. Theor. Chem. Acc. 2003, 110:254-266.
71. Bernal-Uruchurtu M.I., Martins-Costa M.T.C., Millot C., Ruiz-Lopez M.F. J. Comput. Chem. 2000, 21:572-581.
72. Gonzalez-Lafont A., Truong T.N., Truhlar D.G. J. Phys. Chem. 1991, 95:4618-4627.
73. Rossi I., Truhlar D.G. Chem. Phys. Lett. 1995, 233:231-236.
74. Patchkovskii S., Thiel W. J. Comput. Chem. 1999, 20:1220-1245.
75. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., van Eikema Hommes N.J.R. J. Am. Chem. Soc. 1996, 118:6317-6318.
76. Patchovskii S., Thiel W. J. Mol. Model. 2000, 6:67-75.
77. Stewart J.J.P., Csaszar P., Pulay P. J. Comput. Chem. 1982, 3:227-228.
78. Thiel W., Green D.G. Methods and techniques in computational chemistry 1995, 141-168. METECC-95, STEF, Washington, DC. E. Clementi, G. Corongiu (Eds.).
79. Früchtl H.A., Nobes R.H., Bliznyuk A. J. Mol. Struct. (THEOCHEM) 2000, 506:87-97.
80. Berzigiyarov P.K., Zayets V.A., Ginzburg I.Y., Razumov V.F., Sheka E.F. Int. J. Quantum Chem. 2002, 88:409-462.
81. Berzigiyarov P.K., Zayets V.A., Ginzburg I.Y., Razumov V.F., Sheka E.F. Int. J. Quantum Chem. 2004, 96:73-79.
82. Patchkovskii S., Thiel W. Theor. Chim. Acta 1996, 93:87-99.
83. Patchkovskii S., Thiel W. Theor. Chem. Acc. 1997, 98:1-4.
84. Patchkovskii S., Thiel W. J. Comput. Chem. 1996, 17:1318-1327.
85. Dewar M.J.S., Liotard D.A. J. Mol. Struct. (THEOCHEM) 1990, 206:123-133.
86. Handy N.C., Schaefer H.F. J. Chem. Phys. 1984, 81:5031-5033.
87. Strodel P., Tavan P. J. Chem. Phys. 2002, 117:4667-4676.
88. Koslowski A., Beck M.E., Thiel W. J. Comput. Chem. 2003, 24:714-726.
89. Stewart J.J.P. Int. J. Quantum Chem. 1996, 58:133-146.
90. Yang W., Lee T.-S. J. Chem. Phys. 1995, 103:5674-5678.
91. Lee T.S., York D.M., Yang W. J. Chem. Phys. 1996, 105:2744-2750.
92. Dixon S.L., Merz K.M. J. Chem. Phys. 1996, 104:6643-6649.
93. Li X.-P., Nunes R.W., Vanderbilt D. Phys. Rev. B 1993, 47:10891-10894.
94. Millam J.M., Scuseria G.E. J. Chem. Phys. 1997, 106:5569-5577.
95. Daniels A.D., Millam J.M., Scuseria G.E. J. Chem. Phys. 1997, 107:425-431.
96. Warshel A., Levitt M. J. Mol. Biol. 1976, 103:227-249.
97. Field M.J., Bash P.A., Karplus M. J. Comput. Chem. 1990, 11:700-733.
98. Aqvist J., Warshel A. Chem. Rev. 1993, 93:2523-2544.
99. Gao J. Reviews in computational chemistry 1995, Vol. 7:119-185. VCH Publishers, Cagliari. K.B. Lipkowitz, D.B. Boyd (Eds.).
100. Mordasini T.Z., Thiel W. Chimia 1998, 52:288-291.
101. Monard G., Merz K.M. Acc. Chem. Res. 1999, 32:904-911.
102. Sherwood P. Modern methods and algorithms of quantum chemistry. NIC Series 2000, Vol. 3:285-327. John von Neumann Institute for Computing, New York. J. Grotendorst (Ed.).
103. Gao J., Truhlar D.G. Ann. Rev. Phys. Chem. 2002, 53:467-505.
104. Field M.J. J. Comput. Chem. 2002, 23:48-58.
105. Monard G., Prat-Resina X., Gonzalez-Lafont A., Lluch J.M. Int. J. Quantum Chem. 2003, 93:229-244.
106. Ridder L., Mulholland A.J. Curr. Top. Med. Chem. 2003, 3:1241-1256.
107. Bakowies D., Thiel W. J. Phys. Chem. 1996, 100:10580-10594.
108. Thompson M.A., Schenter G.K. J. Phys. Chem. 1995, 99:6374-6386.
109. Thompson M.A. J. Phys. Chem. 1996, 100:14492-14507.
110. Gao J. J. Comput. Chem. 1997, 18:1061-1071.
111. Reuter N., Dejaegere A., Maigret B., Karplus M. J. Phys. Chem. A 2000, 104:1720-1735.
112. Thery V., Rinaldi D., Rivail J.L., Maigret B., Ferenczy G. J. Comput. Chem. 1994, 15:269-282.
113. Gao J., Amara P., Alhambra C., Field M.J. J. Phys. Chem. A 1998, 102:4714-4721.
114. Amara P., Field M.J., Alhambra C., Gao J. Theor. Chem. Acc. 2000, 104:336-343.
115. Antes I., Thiel W. J. Phys. Chem. A 1999, 103:9290-9295.
116. Gao J.L., Xia X.F. Science 1992, 258:631-635.
117. Bakowies D., Thiel W. J. Comput. Chem. 1996, 17:87-108.
118. Gao J., Alhambra C. J. Chem. Phys. 1997, 107:1212-1217.
119. Titmuss S.J., Cummins P.L., Bliznyuk A.A., Rendell A.P., Gready J.E. Chem. Phys. Lett. 2000, 320:169-176.
120. Repasky M.P., Guimaraes C.R.W., Chandrasekhar J., Tirado-Rives J., Jorgensen W.L. J. Am. Chem. Soc. 2003, 125:6663-6672.
121. Guimaraes C.R.W., Repasky M.P., Chandrasekhar J., Tirado-Rives J., Jorgensen W.L. J. Am. Chem. Soc. 2003, 125:6892-6899.
122. Roca M., Marti S., Andres J., Moliner V., Tunon I., Bertran J., Williams I.H. J. Am. Chem. Soc. 2003, 125:7726-7737.
123. Marti S., Moliner V., Tunon I., Williams I.H. Org. Biomol. Chem. 2003, 1:483-487.
124. Tresadern G., Wang H., Faulder P.F., Burton N.A., Hillier I.H. Mol. Phys. 2003, 101:2775-2784.
125. Bash P.A., Ho L.L., MacKerrell A.D., Levine D., Hallstrom P. Proc. Natl. Acad. Sci. USA 1996, 93:3698-3703.
126. van der Vaart A., Gogonea V., Dixon S.L., Merz K.M. J. Comput. Chem. 2000, 21:1494-1504.
127. Nadig G., van Zant L.C., Dixon S.L., Merz K.M. J. Am. Chem. Soc. 1998, 120:5593-5594.
128. Bliznyuk A.A., Rendell A.P., Allen T.W., Chung S.-H. J. Phys. Chem. B 2001, 105:12674-12679.
129. Khandogin J., York D.M. J. Phys. Chem. B 2002, 106:7693-7703.
130. Khandogin J., Musier-Forsyth K., York D.M. J. Mol. Biol. 2003, 330:993-1004.
131. Wang B., Brothers E.N., van der Vaart A., Merz K.M. J. Chem. Phys. 2004, 120:11392-11400.
132. Hutter M.C., Helms V. Int. J. Quantum Chem. 2003, 95:479-486.
133. Hutter M.C., Helms V. ChemBioChem 2002, 3:643-651.
134. Brustle M., Beck B., Schindler T., King W., Mitchell T., Clark T. J. Med. Chem. 2002, 45:3345-3355.
135. Ehresmann B., de Groot M.J., Alex A., Clark T. J. Chem. Inf. Comp. Sci. 2004, 44:658-668.
136. Hutter M.C. J. Comput.-Aided Mol. Des. 2003, 17:415-433.
137. Chen Z., Thiel W. Chem. Phys. Lett. 2003, 367:15-25.
138. Jug K., Wichmann D. J. Comput. Chem. 2000, 21:1549-1553.
139. Jug K., Gloriozov I.P. Phys. Chem. Chem. Phys. 2002, 4:1062-1066.
140. Jug K., Gloriozov I.P. J. Phys. Chem. A 2002, 106:4736-4744.
141. Reimers J.R., Hush N.S. J. Phys. Chem. B 2001, 105:8979-8988.
142. Reimers J.R., Cai Z.L., Bilic A., Hush N.S. Ann. N.Y. Acad. Sci. 2003, 1006:235-251.
143. Peslherbe G.H., Hase W.H. J. Chem. Phys. 1996, 104:7882-7894.
144. Peslherbe G.H., Wang H., Hase W.L. J. Am. Chem. Soc. 1996, 118:2257-2266.
145. Doubleday C., Bolton K., Peslherbe G.H., Hase W.L. J. Am. Chem. Soc. 1996, 118:9922-9931.
146. Doubleday C., Bolton K., Hase W.L. J. Am. Chem. Soc. 1997, 119:5251-5252.
147. Doubleday C., Bolton K., Hase W.L. J. Phys. Chem. A 1998, 102:3648-3658.
148. Meroueh S.O., Wang Y., Hase W.L. J. Phys. Chem. A 2002, 106:9983-9992.
149. Yan T.-Y., Doubleday C., Hase W.H. J. Phys. Chem. A 2004, 108:9863-9875.
150. Garton D.J., Minton T.K., Troya D., Pascual R., Schatz G.C. J. Phys. Chem. A 2003, 107:4583-4587.
151. Troya D., Pascual R.Z., Garton D.J., Minton T.K., Schatz G.C. J. Phys. Chem. A 2003, 107:7161-7169.
152. Troya D., Pascual R.Z., Schatz G.C. J. Phys. Chem. A 2003, 107:10497-10506.
153. Cory M.G., Zerner M.C., Xu X.C., Schulten K. J. Phys. Chem. B 1998, 102:7640-7650.
154. Dreuw A., Head-Gordon M. J. Am. Chem. Soc. 2004, 126:4007-4016.
155. Wanko M., Garavelli M., Bernardi F., Niehaus T.A., Frauenheim T., Elstner M. J. Chem. Phys. 2004, 120:1674-1692.
156. Stockmann A., Kurzawa J., Fritz N., Acar N., Schneider S., Daub J., Engl R., Clark T. J. Phys. Chem. A 2002, 106:7958-7970.
157. Acar N., Kurzawa J., Fritz N., Stockmann A., Roman C., Schneider S., Clark T. J. Phys. Chem. A 2003, 107:9530-9541.
158. Strodel P., Tavan P. J. Chem. Phys. 2002, 117:4677-4683.
159. Toniolo A., Granucci G., Martinez T.J. J. Phys. Chem. A 2003, 107:3822-3830.
160. SPARTAN 4.0, Wavefunction Inc., 18401, Von Karman Avenue, Irvine, CA 92715, 1995.