Interactions from diffraction data: Historical and comprehensive overview of simulation assisted methods

Journal of Physics Condensed Matter

Volumn 19, Issue 33, 2007, Pages

  Tóth, Gergely ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DATA REDUCTION; ELECTRON DIFFRACTION; INVERSE PROBLEMS; STATISTICAL MECHANICS;

GLOBAL SCHEMES; MICROSCOPIC INTERACTIONS; STRUCTURAL FUNCTION;

CONDENSED MATTER PHYSICS;

EID: 34547484980     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/19/33/335220     Document Type: Article

References (135)

1. Hill T L 1956 Statistical Mechanics (New York: McGraw-Hill)
2. Metropolis N, Rosenbluth A W, Rosenbluth M N, Teller A N and Teller E 1953 J. Chem. Phys. 21 1087
3. Alder B J and Wainwright T E 1958 Proc. Int. Symp. on Statistical Mechanical Theory of Transport Processes Brussels 1956 ed I Prigogine (New York: Wiley) pp97-131
4. Johnson M D and March N H 1963 Phys. Lett. 3 313
5. Johnson M D, Hutchinson P and March N H 1964 Proc. R. Soc. A 282 283
6. Howells W S and Enderby J E 1972 J. Phys. C: Solid State Phys. 5 1277
7. Ailawadi N K, Banerjee P K and Choudry A 1974 J. Chem. Phys. 60 2571
8. Kumaravadivel R, Evans R and Greenwood D A 1974 J. Phys. F: Met. Phys. 4 1839
9. Gopala Rao R V and Joarder R N 1978 Phys. Lett. A 67 71
10. Croxton T L and McQuarrie D A 1979 J. Phys. Chem. 83 1840
11. Evans R 1979 Adv. Phys. 28 143
12. Dharma-wardana M W C and Aers G C 1983 Phys. Rev. B 28 1701
13. Schommers W 1983 Phys. Rev. A 28 3599
14. Hansen J P and McDonald I R 1986 Theory of Simple Liquids (London: Academic)
15. Sen A K and Rajagopalan R 1991 Phys. Chem. Liq. 22 195
16. Gray C G and Gubbins K E 1981 Theory of Molecular Fluids (New York: Oxford University Press)
17. Soper A K 1996 Chem. Phys. 202 295
18. Baranyai A and Tóth G 1997 J. Chem. Phys. 107 8575
19. Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Clarendon)
20. Frenkel D and Smit B 1996 Understanding Molecular Simulation (London: Academic)
21. Henderson R L 1974 Phys. Lett. A 49 197
22. Evans R 1990 Mol. Simul. 4 409
23. Zwicker J and Lovett R 1990 J. Chem. Phys. 93 6752
24. Tóth G and Baranyai A 2000 Trends Stat. Phys. 3 165
25. Jain S, Garge S and Kumar S K 2006 Ind. Eng. Chem. Res. 45 5614
26. McDonald I R and Singer K 1969 J. Chem. Phys. 50 2308
27. Njo S L, van Gunsteren W F and Müller-Plathe F 1995 J. Chem. Phys. 102 6199
28. Bembenek S D and Rice B M 1999 Mol. Phys. 97 1085
29. Bembenek S D and Rice B M 2000 J. Chem. Phys. 113 2354
30. Ungerer P, Beauvais C, Delhomelle J, Boutin A, Rousseau B and Fuchs A H 2000 J. Chem. Phys. 112 5499
31. Zerarka A, Boumedjane Y and Hans J 2002 Phys. Rev. A 66 052717
32. Bourasseau E, Haboudou M, Boutin A, Fuchs A H and Ungerer P 2003 J. Chem. Phys. 118 3020
33. Schommers W 1973 Phys. Lett. A 43 157
34. Levesque D, Weis J J and Reatto L 1985 Phys. Rev. Lett. 54 451
35. Dharma-wardana M W C and Aers G C 1986 Phys. Rev. Lett. 56 1211
36. Levesque D, Weis J J and Reatto L 1986 Phys. Rev. Lett. 56 1212
37. Schommers W 1987 Phys. Rev. Lett. 58 427
38. Dzugutov M, Larsson K E and Ebbsjö I 1988 Phys. Rev. A 38 3609
39. Dzugutov M 1989 Phys. Rev. A 40 5434
40. McGreevy R L and Pusztai L 1988 Mol. Simul. 1 359
41. Pusztai L and Tóth G 1991 J. Chem. Phys. 94 3042
42. Kahl G and Kristufek M 1994 Phys. Rev. E 49 3568
43. Lyubartsev A P and Laaksonen A 1995 Phys. Rev. E 52 3730
44. Lyubartsev A P and Laaksonen A 1997 Phys. Rev. E 55 5689
45. Lyubartsev A P and Laaksonen A 1999 J. Chem. Phys. 111 11207
46. Lyubartsev A P and Laaksonen A 2000 Chem. Phys. Lett. 325 15
47. Yamaguchi T, Hidaka K and Soper A K 1999 Mol. Phys. 96 1159
48. Soper A K 2005 Phys. Rev. B 72 104204
49. Tóth G and Baranyai A 1999 Mol. Phys. 97 339
50. Tóth G and Baranyai A 2000 J. Mol. Liq. 85 3
51. Tóth G and Baranyai A 1997 J. Chem. Phys. 107 7402
52. Tóth G 2001 J. Chem. Phys. 115 4770
53. Tóth G 2003 J. Chem. Phys. 118 3949
54. Rutledge G C 2001 Phys. Rev. E 63 021111
55. Almarza N G and Lomba E 2003 Phys. Rev. E 68 011202
56. Almarza N G, Lomba E and Molina D 2004 Phys. Rev. E 70 021203
57. Russ C, Brunner M, Bechinger C and von Grünberg H H 2005 Europhys. Lett. 69 468
58. Wilding N B 2003 J. Chem. Phys. 119 12163
59. Izvekov S, Parrinello M, Bunham C J and Voth G A 2004 J. Chem. Phys. 120 10896
60. Tóth G, Kirly N and Vrabecz A 2005 J. Chem. Phys. 123 174109
61. Rosenfeld Y and Ashcroft N W 1979 Phys. Rev. A 20 1208
62. Lagache M, Ungerer P, Boutin A and Fuchs A H 2001 Phys. Chem. Chem. Phys. 3 4333
63. Press W H, Teukolsky S A, Vetterling W T and Flannery B P 1992 Numerical Recipes in Fortran (Cambridge: Cambridge University Press)
64. Jacobs E and Andersen H C 1975 Chem. Phys. 10 73
65. Ballentine L E and Jones J C 1973 Can. J. Phys. 51 1831
66. Tóth G and Baranyai A 2005 J. Phys.: Condens. Matter 17 159
67. Tóth G 2006 in preparation
68. Tóth G, Pusztai L and Baranyai A 1999 J. Chem. Phys. 111 5620
69. Ercolessi F and Adams J 1994 Europhys. Lett. 26 583
70. WEB of Science (http://isiknowledge.com accessed at August 2006)
71. Soper A K 1996 Faraday Discuss. 103 41
72. Bowron D T, Finney J L and Soper A K 1998 J. Phys. Chem. B 102 3551
73. Bowron D T, Finney J L and Soper A K 1998 Mol. Phys. 93 531
74. Andreani C 1998 J. Mol. Liq. 78 217
75. Soper A K 1998 J. Mol. Liq. 79 179
76. Yamaguchi T and Soper A K 1999 J. Chem. Phys. 110 3529
77. Santoli G, Bruni F, Ricci F P, Ricci M A and Soper A K 1999 Mol. Phys. 97 777
78. Yamaguchi T, Benmore C J and Soper A K 2000 J. Chem. Phys. 112 8976
79. Koh C A, Wisbey R P, Wu X P, Westacott R E and Soper A K 2000 J. Chem. Phys. 113 6390
80. Neuefeind J, Fischer H E and Schröer W 2000 J. Phys.: Condens. Matter 12 8765
81. Neuefeind J, Fischer H E and Schröer W 2000 Physica B 276 481
82. Soper A K 2000 Chem. Phys. 258 121
83. Bowron D T, Soper A K and Finney J L 2001 J. Chem. Phys. 114 6203
84. Landron C, Hennet L, Jenkins T E, Creaves G N, Coutures J P and Soper A K 2001 Phys. Rev. Lett. 86 4839
85. Soper A K 2001 Mol. Phys. 99 1503
86. Landron C, Soper A K, Jenkins T E, Greaves G N, Hennet L and Coutures J P 2001 J. Non-Cryst. Solids 293 453
87. Bowron D T and Moreno S D 2002 J. Chem. Phys. 117 3753
88. Dixit S, Soper A K, Finney J L and Crain J 2002 Europhys. Lett. 59 377
89. Moreno S D and Bowron D T 2002 J. Phys. Chem. B 106 11876
90. Hardacre C, McMath S E J, Nieuwenhuyzen M, Bowron D T and Soper A K 2003 J. Phys.: Condens. Matter 15 159
91. Hardacre C, Holbrey J D, McMath S E J, Bowron D T and Soper A K 2003 J. Chem. Phys. 118 273
92. Bowron D T and Moreno S D 2003 J. Phys.: Condens. Matter 15 121
93. Buchanan P, Soper A K, Westacott R E, Creek J L and Koh C A 2003 J. Chem. Eng. Data 48 778
94. Botti A, Bruni F, Imberti S, Ricci M A and Soper A K 2003 J. Chem. Phys. 119 5001
95. Bowron D T 2004 Phil. Trans. R. Soc. B 359 1448
96. Botti A, Bruni F, Imberti S, Ricci M A and Soper A K 2004 J. Chem. Phys. 121 7840
97. Botti A, Bruni F, Imberti S, Ricci M A and Soper A K 2004 J. Chem. Phys. 120 10154
98. Botti A, Bruni F, Imberti S, Ricci M A and Soper A K 2005 J. Mol. Liq. 117 77
99. Botti A, Bruni F, Imberti S, Ricci M A and Soper A K 2005 J. Mol. Liq. 117 81
100. Ashbaugh H S, Patel H A, Kumar S K and Garde S 2005 J. Chem. Phys. 122 104908
101. Buchanan P, Soper A K, Thompson H, Westacott R E, Creek J L, Hobson G and Koh C A 2005 J. Chem. Phys. 123 164507
102. Imberti S, Botti A, Bruni F, Cappa G, Ricci M A and Soper A K 2005 J. Chem. Phys. 122 194509
103. Milano G, Goudeau S and Müller-Plathe F 2005 J. Polym. Sci. B 43 871
104. Pangburn T O and Bevan M A 2005 J. Chem. Phys. 123 174904
105. Wu H J, Pangburn T O, Beckham R E and Bevan M A 2005 Langmuir 21 9879
106. Soper A K 2005 J. Phys.: Condens. Matter 17 3273
107. Pangburn T O and Bevan M A 2006 J. Chem. Phys. 124 054712
108. Thompson H, Soper A K, Buchanan P, Aldiwan N, Creek J L and Koh C A 2006 J. Chem. Phys. 124 164508
109. Belashchenko D K, Ginzburg A S and Mendelev M I 2000 Russ. J. Phys. Chem. 74 577
110. Akkermans R L C and Briels W J 2001 J. Chem. Phys. 114 1020
111. Belashchenko D K 2001 Russ. J. Phys. Chem. 75 81
112. Belashchenko D K 2001 Russ. J. Phys. Chem. 75 387
113. Belashchenko D K and Ginzburg A S 2001 Russ. J. Phys. Chem. 75 790
114. Fukunaga H, Takimoto J and Doi M 2002 J. Chem. Phys. 116 8183
115. Belashchenko D K, Polyanskii R A and Pavlov R N 2002 Russ. J. Phys. Chem. 76 454
116. Belashchenko D K 2002 High Temp. 40 212
117. Belashchenko D K and Ginzburg A S 2002 High Temp. 40 120
118. Belashchenko D K and Ostrovski O I 2006 Inorg. Mater. 42 316
119. Bellisent-Funel M C, Chieux P, Levesque D and Weis J J 1989 Phys. Rev. A 39 6310
120. Dzugutov M, Alvarez M and Lomba E 1994 J. Phys.: Condens. Matter 6 4419
121. Rosenfeld Y and Kahl G 1997 J. Phys.: Condens. Matter 9 89
122. Belashchenko D K 1998 Russ. Metall. 4 126
123. Lobaskin V, Lyubartsev A P and Linse P 2001 Phys. Rev. E 63 020401
124. Lyubartsev A P and Marcelja S 2002 Phys. Rev. E 65 041202
125. Brunner M, Bechinger C, Strepp W, Lobaskin V and von Grünberg H H 2002 Europhys. Lett. 58 926
126. Klein R, von Grünberg H H, Bechinger C, Brunner M and Lobaskin V 2002 J. Phys.: Condens. Matter 14 7631
127. Lobaskin V, Brunner M, Bechinger C and von Grünberg H H 2003 J. Phys.: Condens. Matter 15 6693
128. Reith D, Putz M and Müller-Plathe F 2003 J. Comput. Chem. 24 1624
129. Lyubartsev A P, Karttunen M, Vattulainen P and Laaksonen A 2003 Soft Mater. 1 121
130. Murtola T, Falck E, Patra M, Karttunen M and Vattulainen I 2004 J. Chem. Phys. 121 9156
131. Lyubartsev A P 2005 Eur. Biophys. J. Biophys. Lett. 35 53
132. Akkermans R L C 2000 PhD Thesis University Twente
133. Pangburn T O and Bevan M A 2005 J. Chem. Phys. 123 174904
134. Bathe M and Rutledge G C 2003 J. Comput. Chem. 24 876
135. Boutard Y, Ungerer P, Teuler J M, Ahunbay M G, Sabater S F, Perez-Pellitero J, Mackie A D and Bourasseau E 2005 Fluid Phase Equilib. 236 25