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Volumn 33, Issue 19, 2012, Pages 1615-1622

Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystals

(3) Kendrick, John a Leusen, Frank J J a Neumann, Marcus A b

a UNIVERSITY OF BRADFORD (United Kingdom)

b Avant garde Materials Simulation (Germany)

Author keywords

crystal structure prediction; density functional theory; molecular mechanics correction; parameterization

Indexed keywords

CROSS-OVER; CRYSTAL STRUCTURE PREDICTION; DIFFERENTIAL OSCILLATORS; EXPERIMENTAL DATA; GEOMETRIC DEVIATIONS; INTERNUCLEAR DISTANCES; PHOSPHOROUS PENTOXIDE; PHOTOABSORPTIONS; RELATIVE STABILITIES; SOLID-STATE DENSITY; VAN DER WAALS CORRECTION;

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; IODINE; MOLECULAR MECHANICS; OPTIMIZATION; PARAMETERIZATION; PHOSPHORUS; VAN DER WAALS FORCES;

MOLECULAR CRYSTALS;

EID: 84862018068 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.22994 Document Type: Article

Times cited : (7)

References (54)

1
- 4043164887
- S. Grimme, J. Comput. Chem. 2004, 25, 1463.
- (2004) J. Comput. Chem. , vol.25 , pp. 1463
- Grimme, S.¹

2
- 33750559983
- S. Grimme, J. Comput. Chem. 2006, 27, 1787.
- (2006) J. Comput. Chem. , vol.27 , pp. 1787
- Grimme, S.¹

3
- 24344462659
- M. A. Neumann, M. -A. Perrin, J. Phys. Chem. B 2005, 109, 15531.
- (2005) J. Phys. Chem. B , vol.109 , pp. 15531
- Neumann, M.A.¹ Perrin, M.-A.²

4
- 2442537377
- G. Kresse, J. Furthmüller, Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169.
- (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169
- Kresse, G.¹ Furthmüller, J.²

5
- 12844286241
- G. Kresse, J. Hafner, Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558.
- (1993) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.47 , pp. 558
- Kresse, G.¹ Hafner, J.²

6
- 50549084665
- M. A. Neumann, J. Phys. Chem. B 2008, 112, 9810.
- (2008) J. Phys. Chem. B , vol.112 , pp. 9810
- Neumann, M.A.¹

7
- 0000201963
- J. P. M. Lommerse, W. D. S. Motherwell, H. L. Ammon, J. D. Dunitz, A. Gavezzotti, D. W. M. Hofmann, F. J. J. Leusen, W. T. M. Mooij, S. L. Price, B. Schweizer, M. U. Schmidt, B. P. van Eijck, P. Verwer, D. E. Williams, Acta Crystallogr. Sect. B 2000, 56, 697.
- (2000) Acta Crystallogr. Sect. B , vol.56 , pp. 697
- Lommerse, J.P.M.¹ Motherwell, W.D.S.² Ammon, H.L.³ Dunitz, J.D.⁴ Gavezzotti, A.⁵ Hofmann, D.W.M.⁶ Leusen, F.J.J.⁷ Mooij, W.T.M.⁸ Price, S.L.⁹ Schweizer, B.¹⁰ Schmidt, M.U.¹¹ Van Eijck, B.P.¹² Verwer, P.¹³ Williams, D.E.¹⁴

8
- 19044370839
- W. D. S. Motherwell, H. L. Ammon, J. D. Dunitz, A. Dzyabchenko, P. Erk, A. Gavezzotti, D. W. M. Hofmann, F. J. J. Leusen, J. P. M. Lommerse, W. T. M. Mooij, S. L. Price, H. Scheraga, B. Schweizer, M. U. Schmidt, B. P. van Eijck, P. Verwer, D. E. Williams, Acta Crystallogr. Sect. B 2002, 58, 647.
- (2002) Acta Crystallogr. Sect. B , vol.58 , pp. 647
- Motherwell, W.D.S.¹ Ammon, H.L.² Dunitz, J.D.³ Dzyabchenko, A.⁴ Erk, P.⁵ Gavezzotti, A.⁶ Hofmann, D.W.M.⁷ Leusen, F.J.J.⁸ Lommerse, J.P.M.⁹ Mooij, W.T.M.¹⁰ Price, S.L.¹¹ Scheraga, H.¹² Schweizer, B.¹³ Schmidt, M.U.¹⁴ Van Eijck, B.P.¹⁵ Verwer, P.¹⁶ Williams, D.E.¹⁷

9
- 30344486863
- G. M. Day, W. D. S. Motherwell, H. L. Ammon, S. X. M. Boerrigter, R. G. Della Valle, E. Venuti, A. Dzyabchenko, J. D. Dunitz, B. Schweizer, B. P. van Eijck, P. Erk, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, F. J. J. Leusen, C. Liang, C. C. Pantelides, P. G. Karamertzanis, S. L. Price, T. C. Lewis, H. Nowell, A. Torrisi, H. A. Scheraga, Y. A. Arnautova, M. U. Schmidt, P. Verwer, Acta Crystallogr. Sect. B 2005, 61, 511.
- (2005) Acta Crystallogr. Sect. B , vol.61 , pp. 511
- Day, G.M.¹ Motherwell, W.D.S.² Ammon, H.L.³ Boerrigter, S.X.M.⁴ Della Valle, R.G.⁵ Venuti, E.⁶ Dzyabchenko, A.⁷ Dunitz, J.D.⁸ Schweizer, B.⁹ Van Eijck, B.P.¹⁰ Erk, P.¹¹ Facelli, J.C.¹² Bazterra, V.E.¹³ Ferraro, M.B.¹⁴ Hofmann, D.W.M.¹⁵ Leusen, F.J.J.¹⁶ Liang, C.¹⁷ Pantelides, C.C.¹⁸ Karamertzanis, P.G.¹⁹ Price, S.L.²⁰ more..

10
- 62949090566
- G. M. Day, T. G. Cooper, A. J. Cruz-Cabeza, K. E. Hejczyk, H. L. Ammon, S. X. M. Boerrigter, J. S. Tan, R. G. Della Valle, E. Venuti, J. Jose, S. R. Gadre, G. R. Desiraju, T. S. Thakur, B. P. van Eijck, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, M. A. Neumann, F. J. J. Leusen, J. Kendrick, S. L. Price, A. J. Misquitta, P. G. Karamertzanis, G. W. A. Welch, H. A. Scheraga, Y. A. Arnautova, M. U. Schmidt, J. van de Streek, A. K. Wolf, B. Schweizer, Acta Crystallogr. Sect. B 2009, 65, 107.
- (2009) Acta Crystallogr. Sect. B , vol.65 , pp. 107
- Day, G.M.¹ Cooper, T.G.² Cruz-Cabeza, A.J.³ Hejczyk, K.E.⁴ Ammon, H.L.⁵ Boerrigter, S.X.M.⁶ Tan, J.S.⁷ Della Valle, R.G.⁸ Venuti, E.⁹ Jose, J.¹⁰ Gadre, S.R.¹¹ Desiraju, G.R.¹² Thakur, T.S.¹³ Van Eijck, B.P.¹⁴ Facelli, J.C.¹⁵ Bazterra, V.E.¹⁶ Ferraro, M.B.¹⁷ Hofmann, D.W.M.¹⁸ Neumann, M.A.¹⁹ Leusen, F.J.J.²⁰ more..

11
- 42449113770
- M. A. Neumann, F. J. J. Leusen, J. Kendrick, Angew. Chem., Int. Ed. Engl. 2008, 47, 2427.
- (2008) Angew. Chem., Int. Ed. Engl. , vol.47 , pp. 2427
- Neumann, M.A.¹ Leusen, F.J.J.² Kendrick, J.³

12
- 72949083130
- A. Asmadi, M. A. Neumann, J. Kendrick, P. Girard, M. -A. Perrin, F. J. J. Leusen, J. Phys. Chem. B 2009, 113, 16303.
- (2009) J. Phys. Chem. B , vol.113 , pp. 16303
- Asmadi, A.¹ Neumann, M.A.² Kendrick, J.³ Girard, P.⁴ Perrin, M.-A.⁵ Leusen, F.J.J.⁶

13
- 77954973392
- A. Asmadi, J. Kendrick, F. J. J. Leusen, Phys. Chem. Chem. Phys. 2010, 12, 8571.
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 8571
- Asmadi, A.¹ Kendrick, J.² Leusen, F.J.J.³

14
- 79952635161
- H. C. S. Chan, J. Kendrick, F. J. J. Leusen, Angew. Chem. Int. Ed. Engl. 2011, 50, 2979.
- (2011) Angew. Chem. Int. Ed. Engl. , vol.50 , pp. 2979
- Chan, H.C.S.¹ Kendrick, J.² Leusen, F.J.J.³

15
- 80052471221
- J. Kendrick, F. J. J. Leusen, M. A. Neumann, J. Van de Streek, Chem. Eur. J 2011, 17, 10736.
- (2011) Chem. Eur. J , vol.17 , pp. 10736
- Kendrick, J.¹ Leusen, F.J.J.² Neumann, M.A.³ Van De Streek, J.⁴

16
- 0037039459
- Q. Wu, W. T. Yang, J. Chem. Phys. 2002, 116, 515.
- (2002) J. Chem. Phys. , vol.116 , pp. 515
- Wu, Q.¹ Yang, W.T.²

17
- 36749109038
- D. J. Margoliash, W. J. Meath, J. Chem. Phys. 1978, 68, 1426.
- (1978) J. Chem. Phys. , vol.68 , pp. 1426
- Margoliash, D.J.¹ Meath, W.J.²

18
- 0001030439
- B. L. Jhanwar, W. J. Meath, Mol. Phys. 1980, 41, 1061.
- (1980) Mol. Phys. , vol.41 , pp. 1061
- Jhanwar, B.L.¹ Meath, W.J.²

19
- 0001392093
- B. L. Jhanwar, W. J. Meath, Chem. Phys. 1982, 67, 185.
- (1982) Chem. Phys. , vol.67 , pp. 185
- Jhanwar, B.L.¹ Meath, W.J.²

20
- 0002815202
- A. Kumar, G. R. G. Fairley, W. J. Meath, J. Chem. Phys. 1985, 83, 70.
- (1985) J. Chem. Phys. , vol.83 , pp. 70
- Kumar, A.¹ Fairley, G.R.G.² Meath, W.J.³

21
- 0001312932
- A. Kumar, W. J. Meath, Can. J. Phys. 1985, 63, 417.
- (1985) Can. J. Phys. , vol.63 , pp. 417
- Kumar, A.¹ Meath, W.J.²

22
- 0001283651
- A. Kumar, W. J. Meath, Mol. Phys. 1985, 54, 823.
- (1985) Mol. Phys. , vol.54 , pp. 823
- Kumar, A.¹ Meath, W.J.²

23
- 84946314578
- A. Kumar, W. J. Meath, Mol. Phys. 1992, 75, 311.
- (1992) Mol. Phys. , vol.75 , pp. 311
- Kumar, A.¹ Meath, W.J.²

24
- 0028388684
- G. R. Burton, W. F. Chan, G. Cooper, C. E. Brion, A. Kumar, W. J. Meath, Can. J. Chem. 1994, 72, 529.
- (1994) Can. J. Chem. , vol.72 , pp. 529
- Burton, G.R.¹ Chan, W.F.² Cooper, G.³ Brion, C.E.⁴ Kumar, A.⁵ Meath, W.J.⁶

25
- 21844512051
- A. Kumar, W. J. Meath, Chem. Phys. 1994, 189, 467.
- (1994) Chem. Phys. , vol.189 , pp. 467
- Kumar, A.¹ Meath, W.J.²

26
- 0000315421
- A. Kumar, W. J. Meath, Mol. Phys. 1997, 90, 389.
- (1997) Mol. Phys. , vol.90 , pp. 389
- Kumar, A.¹ Meath, W.J.²

27
- 0037145617
- M. Kumar, A. Kumar, W. J. Meath, Mol. Phys. 2002, 100, 3271.
- (2002) Mol. Phys. , vol.100 , pp. 3271
- Kumar, M.¹ Kumar, A.² Meath, W.J.³

28
- 0031572665
- T. N. Olney, N. M. Cann, G. Cooper, C. E. Brion, Chem. Phys. 1997, 223, 59.
- (1997) Chem. Phys. , vol.223 , pp. 59
- Olney, T.N.¹ Cann, N.M.² Cooper, G.³ Brion, C.E.⁴

29
- 0011236321
- G. Kresse, D. Joubert, Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758.
- (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 1758
- Kresse, G.¹ Joubert, D.²

30
- 0000216001
- S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

31
- 0033518333
- W. T. M. Mooij, F. B. van Duijneveldt, J. van Duijneveldt-van de Rijdt, B. P. van Eijck, J. Phys. Chem. A 1999, 103, 9872.
- (1999) J. Phys. Chem. A , vol.103 , pp. 9872
- Mooij, W.T.M.¹ Van Duijneveldt, F.B.² Van Duijneveldt-Van De Rijdt, J.³ Van Eijck, B.P.⁴

32
- 0001010885
- T. A. Halgren, J. Am. Chem. Soc. 1992, 114, 7827.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 7827
- Halgren, T.A.¹

33
- 0001752768
- F. H. Allen, Acta Crystallogr. Sect. B 2002, 58, 380.
- (2002) Acta Crystallogr. Sect. B , vol.58 , pp. 380
- Allen, F.H.¹

34
- 0346388342
- A. Belsky, M. Hellenbrandt, V. L. Karen, P. Luksch, Acta Crystallogr. Sect. B 2002, 58, 364.
- (2002) Acta Crystallogr. Sect. B , vol.58 , pp. 364
- Belsky, A.¹ Hellenbrandt, M.² Karen, V.L.³ Luksch, P.⁴

35
- 0345811393
- M. F. Klapdor, D. Mootz, H. Beckers, W. Poll, Z. Naturforsch. B 1997, 52, 1051.
- (1997) Z. Naturforsch. B , vol.52 , pp. 1051
- Klapdor, M.F.¹ Mootz, D.² Beckers, H.³ Poll, W.⁴

36
- 78751595356
- J. Bruckmann, C. Kruger, F. Lutz, Z. Naturforsch. B 1995, 50, 351.
- (1995) Z. Naturforsch. B , vol.50 , pp. 351
- Bruckmann, J.¹ Kruger, C.² Lutz, F.³

37
- 0001164736
- J. Bruckmann, C. Kruger, Acta Crystallogr. Sect. C 1995, 51, 1155.
- (1995) Acta Crystallogr. Sect. C , vol.51 , pp. 1155
- Bruckmann, J.¹ Kruger, C.²

38
- 36849081490
- R. Kallamadi, J. A. Jackson, M. Zeller, Acta Crystallogr. Sect. E 2007, 63, O4563.
- (2007) Acta Crystallogr. Sect. e , vol.63
- Kallamadi, R.¹ Jackson, J.A.² Zeller, M.³

39
- 33645026959
- M. Oliana, F. King, P. N. Horton, M. B. Hursthouse, K. K. Hii, J. Org. Chem. 2006, 71, 2472.
- (2006) J. Org. Chem. , vol.71 , pp. 2472
- Oliana, M.¹ King, F.² Horton, P.N.³ Hursthouse, M.B.⁴ Hii, K.K.⁵

40
- 0031591268
- J. Bruckmann, C. Kruger, J. Organomet. Chem. 1997, 536, 465.
- (1997) J. Organomet. Chem. , vol.536 , pp. 465
- Bruckmann, J.¹ Kruger, C.²

41
- 84862002377
- L. R. Falvello, M. Tomas, T. Soler, Private Communication with CCDC, 2002.
- (2002) Private Communication with CCDC
- Falvello, L.R.¹ Tomas, M.² Soler, T.³

42
- 84989052473
- D. Mootz, M. Wiebcke, Z. Anorg. Allg. Chem. 1987, 545, 39.
- (1987) Z. Anorg. Allg. Chem. , vol.545 , pp. 39
- Mootz, D.¹ Wiebcke, M.²

43
- 0000936657
- E. H. Arbib, B. Elouadi, J. P. Chaminade, J. Darriet, J. Solid State Chem. 1996, 127, 350.
- (1996) J. Solid State Chem. , vol.127 , pp. 350
- Arbib, E.H.¹ Elouadi, B.² Chaminade, J.P.³ Darriet, J.⁴

44
- 0000492491
- D. Stachel, I. Svoboda, H. Fuess, Acta Crystallogr. Sect. C 1995, 51, 1049.
- (1995) Acta Crystallogr. Sect. C , vol.51 , pp. 1049
- Stachel, D.¹ Svoboda, I.² Fuess, H.³

45
- 84942223825
- H. Arnold, Z. Kristallogr. 1986, 177, 139.
- (1986) Z. Kristallogr. , vol.177 , pp. 139
- Arnold, H.¹

46
- 0000477956
- R. M. Ibberson, O. Moze, C. Petrillo, Mol. Phys. 1992, 76, 395.
- (1992) Mol. Phys. , vol.76 , pp. 395
- Ibberson, R.M.¹ Moze, O.² Petrillo, C.³

47
- 34547556555
- R. M. Ibberson, M. Prager, Z. Kristallogr. 2007, 222, 416.
- (2007) Z. Kristallogr. , vol.222 , pp. 416
- Ibberson, R.M.¹ Prager, M.²

48
- 0011675096
- D. A. Prystupa, B. H. Torrie, B. M. Powell, P. N. Gerlach, Mol. Phys. 1989, 668, 835.
- (1989) Mol. Phys. , vol.668 , pp. 835
- Prystupa, D.A.¹ Torrie, B.H.² Powell, B.M.³ Gerlach, P.N.⁴

49
- 33644758127
- D. Margraf, J. W. Bats, Acta Crystallogr. Sect. E 2006, 62, O502.
- (2006) Acta Crystallogr. Sect. e , vol.62
- Margraf, D.¹ Bats, J.W.²

50
- 84862011797
- K. Merz, Cryst. Growth Des. 2006, 6, 1147.
- (2006) Cryst. Growth Des. , vol.6 , pp. 1147
- Merz, K.¹

51
- 34147222185
- I. Novak, Acta Crystallogr. Sect. E 2007, 63, O1542.
- (2007) Acta Crystallogr. Sect. e , vol.63
- Novak, I.¹

52
- 84862022645
- M. A. Salvado, P. Pertierra, Inorg. Chem. 2008, 47, 488.
- (2008) Inorg. Chem. , vol.47 , pp. 488
- Salvado, M.A.¹ Pertierra, P.²

53
- 84555190720
- R. I. Ainsworth, D. Di Tommaso, N. H. de Leeuw, J. Chem. Phys. 2011, 135, 234513.
- (2011) J. Chem. Phys. , vol.135 , pp. 234513
- Ainsworth, R.I.¹ Di Tommaso, D.² De Leeuw, N.H.³

54
- 0000530930
- W. L. Hill, G. T. Faust, S.B. Hendricks, J. Am. Chem. Soc. 1943, 65, 794.
- (1943) J. Am. Chem. Soc. , vol.65 , pp. 794
- Hill, W.L.¹ Faust, G.T.² Hendricks, S.B.³

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