{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,9]],"date-time":"2026-05-09T01:19:28Z","timestamp":1778289568607,"version":"3.51.4"},"reference-count":54,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[1989,12,1]],"date-time":"1989-12-01T00:00:00Z","timestamp":628473600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Computer-Aided Mol Des"],"published-print":{"date-parts":[[1989,12]]},"DOI":"10.1007\/bf01532020","type":"journal-article","created":{"date-parts":[[2005,4,27]],"date-time":"2005-04-27T20:09:11Z","timestamp":1114632551000},"page":"335-353","source":"Crossref","is-referenced-by-count":119,"title":["Computer simulation of liquid crystals"],"prefix":"10.1007","volume":"3","author":[{"given":"Michael P.","family":"Allen","sequence":"first","affiliation":[]},{"given":"Mark R.","family":"Wilson","sequence":"additional","affiliation":[]}],"member":"297","reference":[{"key":"CR1","volume-title":"Physics of Liquid Crystals","author":"P.G. Gennes de","year":"1974","unstructured":"de Gennes, P.G., Physics of Liquid Crystals, Oxford University Press, Oxford, 1974."},{"key":"CR2","volume-title":"The Molecular Physics of Liquid Crystals","author":"G.R. Luckhurst","year":"1979","unstructured":"Luckhurst, G.R. and Gray, G.W., The Molecular Physics of Liquid Crystals, Academic Press, New York, London, 1979."},{"key":"CR3","volume-title":"Theory of Simple Liquids","author":"J.P. Hansen","year":"1986","unstructured":"Hansen, J.P. and McDonald, I.R., Theory of Simple Liquids, 2nd ed., Academic Press, New York, London, 1986.","edition":"2nd ed."},{"key":"CR4","doi-asserted-by":"crossref","first-page":"627","DOI":"10.1111\/j.1749-6632.1949.tb27296.x","volume":"51","author":"L. Onsager","year":"1949","unstructured":"Onsager, L., Ann. N.Y. Acad. Sci., 51 (1949) 627.","journal-title":"Ann. N.Y. Acad. Sci."},{"key":"CR5","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/00268978700100011","volume":"60","author":"D. Frenkel","year":"1987","unstructured":"Frenkel, D., Mol. Phys., 60 (1987) 1.","journal-title":"Mol. Phys."},{"key":"CR6","doi-asserted-by":"crossref","first-page":"4729","DOI":"10.1063\/1.1676946","volume":"56","author":"J. Vieillard-Baron","year":"1972","unstructured":"Vieillard-Baron, J., J. Chem. Phys., 56 (1972) 4729; Vieillard-Baron, J., Mol. Phys., 28 (1974) 809.","journal-title":"J. Chem. Phys."},{"key":"CR7","volume-title":"Applications of the Monte Carlo Method in Statistical Physics","author":"D. Levesque","year":"1987","unstructured":"Levesque, D., Weis, J.J. and Hansen, J.P., In Binder, K. (Ed.) Applications of the Monte Carlo Method in Statistical Physics, 2nd ed., Springer-Verlag, Berlin, 1987, Chapter 2.","edition":"2nd ed."},{"key":"CR8","doi-asserted-by":"crossref","first-page":"2301","DOI":"10.1135\/cccc19862301","volume":"51","author":"T. Boublik","year":"1986","unstructured":"Boublik, T. and Nezbeda, I., Coll. Czech. Chem. Commun., 51 (1986) 2301.","journal-title":"Coll. Czech. Chem. Commun."},{"key":"CR9","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1016\/0021-9991(85)90171-8","volume":"58","author":"J.W. Perram","year":"1985","unstructured":"Perram, J.W. and Wertheim, M.S., J. Comput. Phys., 58 (1985) 409; Perram, J.W., Wertheim, M.S., Lebowitz, J.L. and Williams, G.O., Chem. Phys. Lett., 105 (1984) 277.","journal-title":"J. Comput. Phys."},{"key":"CR10","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1103\/PhysRevLett.52.287","volume":"52","author":"D. Frenkel","year":"1984","unstructured":"Frenkel, D., Mulder, B.M. and McTague, J.P., Phys. Rev. Lett., 52 (1984) 287; Frenkel, D. and Mulder, B.M., Mol. Phys., 55 (1985) 1171.","journal-title":"Phys. Rev. Lett."},{"key":"CR11","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1016\/0167-7977(89)90009-9","volume":"9","author":"M.P. Allen","year":"1989","unstructured":"Allen, M.P., Frenkel, D. and Talbot, J., Comput. Phys. Rep., 9 (1989) 301.","journal-title":"Comput. Phys. Rep."},{"key":"CR12","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1080\/08927028908034607","volume":"2","author":"M.P. Allen","year":"1989","unstructured":"Allen, M.P., Mol. Simul., 2 (1989) 301.","journal-title":"Mol. Simul."},{"key":"CR13","doi-asserted-by":"crossref","first-page":"1089","DOI":"10.1103\/PhysRevLett.49.1089","volume":"49","author":"D. Frenkel","year":"1982","unstructured":"Frenkel, D. and Eppenga, R., Phys. Rev. Lett., 49 (1982) 1089; Eppenga, R. and Frenkel, D., Mol. Phys., 52 (1984) 1303.","journal-title":"Phys. Rev. Lett."},{"key":"CR14","doi-asserted-by":"crossref","first-page":"1748","DOI":"10.1103\/PhysRevLett.58.1748","volume":"58","author":"M.P. Allen","year":"1987","unstructured":"Allen, M.P. and Frenkel, D., Phys. Rev. Lett., 58 (1987) 1748.","journal-title":"Phys. Rev. Lett."},{"key":"CR15","doi-asserted-by":"crossref","unstructured":"Allen, M.P. and Frenkel, D., Phys. Rev. A, 37 (1988) 1813; we have recently discovered that the numerical results presented in this paper are in error, and should be multiplied by a factor 2.25: a correction is in preparation.","DOI":"10.1103\/PhysRevA.37.1813"},{"key":"CR16","doi-asserted-by":"crossref","first-page":"1452","DOI":"10.1103\/PhysRevLett.57.1452","volume":"57","author":"A. Stroobants","year":"1986","unstructured":"Stroobants, A., Lekkerkerker, H.N.W. and Frenkel, D., Phys. Rev. Lett., 57 (1986) 1452;ibid., Phys. Rev. A, 36 (1987) 2929.","journal-title":"Phys. Rev. Lett."},{"key":"CR17","doi-asserted-by":"crossref","first-page":"822","DOI":"10.1038\/332822a0","volume":"332","author":"D. Frenkel","year":"1988","unstructured":"Frenkel, D., Lekkerkerker, H.N.W. and Stroobants, A., Nature, 332 (1988) 822.","journal-title":"Nature"},{"key":"CR18","doi-asserted-by":"crossref","first-page":"929","DOI":"10.1080\/02678298908026399","volume":"5","author":"D. Frenkel","year":"1989","unstructured":"Frenkel, D., Liq. Cryst., 5 (1989) 929.","journal-title":"Liq. Cryst."},{"key":"CR19","unstructured":"Frenkel, D., unpublished results."},{"key":"CR20","doi-asserted-by":"crossref","first-page":"4213","DOI":"10.1063\/1.1677837","volume":"56","author":"B.J. Berne","year":"1972","unstructured":"Berne, B.J. and Pechukas, P., J. Chem. Phys., 56 (1972) 4213.","journal-title":"J. Chem. Phys."},{"key":"CR21","doi-asserted-by":"crossref","first-page":"1362","DOI":"10.1063\/1.432403","volume":"64","author":"J. Kushick","year":"1976","unstructured":"Kushick, J. and Berne, B.J., J. Chem. Phys., 64 (1976) 1362.","journal-title":"J. Chem. Phys."},{"key":"CR22","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1080\/00268947808083716","volume":"46","author":"A.L. Tsykalo","year":"1978","unstructured":"Tsykalo, A.L. and Bagmet, A.D., Mol. Cryst. Liq. Cryst., 46 (1978) 111.","journal-title":"Mol. Cryst. Liq. Cryst."},{"key":"CR23","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1080\/00268948308073156","volume":"97","author":"D. Decoster","year":"1983","unstructured":"Decoster, D., Constant, E. and Constant, M., Mol. Cryst. Liq. Cryst., 97 (1983) 263.","journal-title":"Mol. Cryst. Liq. Cryst."},{"key":"CR24","doi-asserted-by":"crossref","first-page":"1575","DOI":"10.1080\/00268978700102001","volume":"61","author":"D.J. Adams","year":"1987","unstructured":"Adams, D.J., Luckhurst, G.R. and Phippen, R.W., Mol. Phys., 61 (1987) 1575.","journal-title":"Mol. Phys."},{"key":"CR25","doi-asserted-by":"crossref","first-page":"3316","DOI":"10.1063\/1.441483","volume":"74","author":"J.G. Gay","year":"1981","unstructured":"Gay, J.G. and Berne, B.J., J. Chem. Phys., 74 (1981) 3316.","journal-title":"J. Chem. Phys."},{"key":"CR26","unstructured":"Luckhurst, G.R., Phippen, R.W. and Stephens, R.A., to be submitted for publication."},{"key":"CR27","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1143\/JPSJ.6.289","volume":"6","author":"T. Kihara","year":"1951","unstructured":"Kihara, T., J. Phys. Soc. Japan, 6 (1951) 289.","journal-title":"J. Phys. Soc. Japan"},{"key":"CR28","doi-asserted-by":"crossref","first-page":"633","DOI":"10.1080\/00268978900101331","volume":"67","author":"C. Vega","year":"1989","unstructured":"Vega, C. and Frenkel, D., Mol. Phys., 67 (1989) 633.","journal-title":"Mol. Phys."},{"key":"CR29","first-page":"1","volume-title":"Thermotropic Liquid Crystals","author":"A.J. Leadbetter","year":"1987","unstructured":"Leadbetter, A.J., In Gray, G.W. (Ed.) Thermotropic Liquid Crystals, John Wiley and Sons, Chichester, 1987, pp. 1\u201327."},{"key":"CR30","first-page":"28","volume-title":"Thermotropic Liquid Crystals","author":"K.J. Toyne","year":"1987","unstructured":"Toyne, K.J., In Gray, G.W. (Ed.) Thermotropic Liquid Crystals, John Wiley and Sons, Chichester, 1987, pp. 28\u201363."},{"key":"CR31","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1002\/anie.197701001","volume":"16","author":"R. Eidenschink","year":"1977","unstructured":"Eidenschink, R., Erdmann, D., Krause, J. and Pohl, L., Angew. Chem., Int. Ed. Engl., 16 (1977) 100.","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"CR32","doi-asserted-by":"crossref","first-page":"1535","DOI":"10.1515\/znb-1979-1111","volume":"34B","author":"A. Villiger","year":"1979","unstructured":"Villiger, A., Boller, A. and Schadt, M., Z. Naturforsch., 34B (1979) 1535.","journal-title":"Z. Naturforsch."},{"key":"CR33","doi-asserted-by":"crossref","first-page":"987","DOI":"10.1080\/02678298908026403","volume":"5","author":"M.R. Wilson","year":"1989","unstructured":"Wilson, M.R. and Dunmur, D.A., Liq. Cryst., 5 (1989) 987; Dunmur, D.A. and Wilson, M.R., Mol. Simul., 4 (1989) 37.","journal-title":"Liq. Cryst."},{"key":"CR34","unstructured":"Pitzer, K.S., In Prigogine, I., (Ed.) Advances in Chemical Physics, Vol. II, Interscience, New York, pp. 59\u201383; Dunfield, L.G., Burgess, A.W. and Scheraga, H.A., J. Phys. Chem., 82 (1978) 2609; Momany, F.A., Carruthers, L.M. and Scheraga, H.A., J. Phys. Chem., 78 (1974) 1595; Hagler, A.T., Huler, E. and Lifson, S., J. Am. Chem. Soc., 96 (1974) 5319; Hagler, A.T. and Lifson, S., J. Am. Chem. Soc., 96 (1974) 5327."},{"key":"CR35","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1080\/00268948608079602","volume":"139","author":"K. Toriyama","year":"1986","unstructured":"Toriyama, K. and Dunmur, D.A., Mol. Cryst. Liq. Cryst., 139 (1986) 123.","journal-title":"Mol. Cryst. Liq. Cryst."},{"key":"CR36","doi-asserted-by":"crossref","first-page":"1637","DOI":"10.1021\/ja00736a012","volume":"93","author":"N.L. Allinger","year":"1971","unstructured":"Allinger, N.L., Tribble, M.T., Miller, M.A. and Wertz, D.H., J. Am. Chem. Soc., 93 (1971) 1637; Wertz, D.H. and Allinger, N.L., Tetrahedron, 30 (1974) 1579; Allinger, N.L. and Sprague, J.T., J. Am. Chem. Soc., 95 (1973) 3893; Allinger, N.L., Sprague, J.T. and Liljefors, T., J. Am. Chem. Soc., 96 (1974) 5100; Allinger, N.L., J. Am. Chem. Soc., 99 (1977) 8127.","journal-title":"J. Am. Chem. Soc."},{"key":"CR37","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1002\/jcc.540020311","volume":"2","author":"P.K. Weiner","year":"1981","unstructured":"Weiner, P.K. and Kollman, P.A., J. Comput. Chem., 2 (1981) 287\u2013303; Weiner, S.J., Kollman, P.A., Nguyen, D.T. and Case, D.A., J. Comput. Chem., 7 (1986) 230; Weiner, S.J., Kollman, P.A., Case, D.A., Singh, U.C., Ghio, C., Alagona, G., Profeta, Jr., S. and Weiner, P.J., J. Am. Chem. Soc., 106 (1984) 765; Singh, U.C., Weiner, P.K., Caldwell, J. and Kollman, P.A., AMBER 3.0, University of California, San Francisco, 1987.","journal-title":"J. Comput. Chem."},{"key":"CR38","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"B.R. Brooks","year":"1983","unstructured":"Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S. and Karplus, M., J. Comput. Chem., 4 (1983) 187.","journal-title":"J. Comput. Chem."},{"key":"CR39","unstructured":"Wilson, M.R., Ph. D. Thesis, University of Sheffield, 1988, Ch. 2."},{"key":"CR40","volume-title":"Computer Simulation of Liquids","author":"M.P. Allen","year":"1989","unstructured":"Allen, M.P. and Tildesley, D.J., Computer Simulation of Liquids, Oxford University Press, Oxford, 1989."},{"key":"CR41","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"J.P. Ryckaert","year":"1977","unstructured":"Ryckaert, J.P., Ciccotti, G. and Berendsen, H.J.C., J. Comput. Phys., 23 (1977) 327.","journal-title":"J. Comput. Phys."},{"key":"CR42","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1016\/0021-9991(83)90014-1","volume":"52","author":"H.C. Andersen","year":"1983","unstructured":"Andersen, H.C., J. Comput. Phys., 52 (1983) 24.","journal-title":"J. Comput. Phys."},{"key":"CR43","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1080\/02678298908029087","volume":"6","author":"S.J. Picken","year":"1989","unstructured":"Picken, S.J., van Gunsteren, W.F., van Duijnen, P.Th. and de Jeu, W.H., Liq. Cryst., 6 (1989) 357.","journal-title":"Liq. Cryst."},{"key":"CR44","doi-asserted-by":"crossref","first-page":"564","DOI":"10.1515\/zna-1958-0716","volume":"13","author":"W. Maier","year":"1958","unstructured":"Maier, W. and Saupe, A., Z. Naturforsch. (a), 13 (1958) 564;ibid., 14 (1958) 882;ibid., 15 (1960) 287.","journal-title":"Z. Naturforsch. (a)"},{"key":"CR45","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1103\/PhysRevA.6.426","volume":"6","author":"P.A. Lebwohl","year":"1972","unstructured":"Lebwohl, P.A. and Lasher, G., Phys. Rev. A, 6 (1972) 426;ibid., 7 (1973) 2222.","journal-title":"Phys. Rev. A"},{"key":"CR46","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1080\/00268978200100182","volume":"47","author":"G.R. Luckhurst","year":"1982","unstructured":"Luckhurst, G.R. and Simpson, P., Mol. Phys., 47 (1982) 251.","journal-title":"Mol. Phys."},{"key":"CR47","doi-asserted-by":"crossref","first-page":"763","DOI":"10.1080\/00268978600101561","volume":"58","author":"U. Fabbri","year":"1986","unstructured":"Fabbri, U. and Zannoni, C., Mol. Phys., 58 (1986) 763.","journal-title":"Mol. Phys."},{"key":"CR48","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1080\/00268978900100251","volume":"66","author":"M.E. Mann","year":"1989","unstructured":"Mann, M.E., Marshall, C.H. and Haymet, A.D.J., Mol. Phys., 66 (1989) 493.","journal-title":"Mol. Phys."},{"key":"CR49","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1080\/00268978900102041","volume":"68","author":"M.P. Allen","year":"1989","unstructured":"Allen, M.P., Mol. Phys., 68 (1989) 181.","journal-title":"Mol. Phys."},{"key":"CR50","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1080\/00268978600102321","volume":"59","author":"G.R. Luckhurst","year":"1986","unstructured":"Luckhurst, G.R., Sluckin, T.J. and Zewdie, H.B., Mol. Phys., 59 (1986) 657.","journal-title":"Mol. Phys."},{"key":"CR51","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1080\/08927028908021965","volume":"4","author":"M.P. Allen","year":"1989","unstructured":"Allen, M.P., Mol. Simul., 4 (1989) 61.","journal-title":"Mol. Simul."},{"key":"CR52","volume-title":"Fluid Interfacial Phenomena","author":"T.J. Sluckin","year":"1985","unstructured":"see Sluckin, T.J. and Poniewierski, A., In Croxton, C.R. (Ed.) Fluid Interfacial Phenomena, John Wiley and Sons, Chichester, 1985, and references therein."},{"key":"CR53","doi-asserted-by":"crossref","first-page":"340","DOI":"10.1038\/320340a0","volume":"320","author":"P.N. Pusey","year":"1986","unstructured":"Pusey, P.N. and van Megen, W., Nature, 320 (1986) 340\u2013342; van Megen, W., Ottewill, R.H., Owens, S.M. and Pusey, P.N., J. Chem. Phys., 82 (1985) 508.","journal-title":"Nature"},{"key":"CR54","first-page":"130","volume":"30","author":"M. Nagy","year":"1989","unstructured":"Nagy, M. and Keller, A., Polymer Commun., 30 (1989) 130; Odell, J.A., Keller, A., Atkins, E.D.T., Nagy, M., Feijoo, J.L. and Ungar, G., in Adams, W. (Ed.) Rigid Rod Polymer Molecules, Mat. Res. Soc. Symp. Proc. 134, Materials Research Society, Pittsburgh, 1989, pp. 223\u2013234.","journal-title":"Polymer Commun."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/article\/10.1007\/BF01532020\/fulltext.html","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/BF01532020.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/BF01532020\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/BF01532020","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,4,7]],"date-time":"2020-04-07T03:39:52Z","timestamp":1586230792000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/BF01532020"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1989,12]]},"references-count":54,"journal-issue":{"issue":"4","published-print":{"date-parts":[[1989,12]]}},"alternative-id":["BF01532020"],"URL":"https:\/\/doi.org\/10.1007\/bf01532020","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[1989,12]]}}}