{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T13:22:19Z","timestamp":1775049739975,"version":"3.50.1"},"reference-count":97,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3417,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A new empirical force field for saturated hydrocarbons is presented. It is applicable to gaseous and crystalline alkanes that do not contain four\u2010 or three\u2010membered rings. The force field allows the calculation of structural, thermodynamic, and vibrational properties of both simple and highly strained molecules to an accuracy comparable to experiment. Vibrational frequencies are improved considerably as compared to MM3. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160508","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:09:09Z","timestamp":1104628149000},"page":"595-609","source":"Crossref","is-referenced-by-count":33,"title":["An empirical force field. I. Alkanes"],"prefix":"10.1002","volume":"16","author":[{"given":"Jan L. M.","family":"Dillen","sequence":"first","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1007\/3-540-06471-0_13"},{"key":"e_1_2_1_2_3","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-3160(08)60212-9"},{"key":"e_1_2_1_2_4","doi-asserted-by":"publisher","DOI":"10.1007\/3-540-07671-9_3"},{"key":"e_1_2_1_2_5","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-93063-8"},{"key":"e_1_2_1_2_6","first-page":"38","volume-title":"Molecular Structure by Diffraction Methods","author":"White D. N. J.","year":"1978"},{"key":"e_1_2_1_2_7","volume-title":"Aspekte von Kraftfeldrechnungen","author":"Ermer O.","year":"1981"},{"key":"e_1_2_1_2_8","doi-asserted-by":"publisher","DOI":"10.1002\/9780470147221.ch2"},{"key":"e_1_2_1_2_9","volume-title":"Molecular Mechanics","author":"Burkert U.","year":"1982"},{"key":"e_1_2_1_2_10","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-45591-9"},{"key":"e_1_2_1_2_11","first-page":"687","volume":"116","author":"Lifson S.","year":"1986","journal-title":"Gazz. Chim. Ital."},{"key":"e_1_2_1_2_12","doi-asserted-by":"publisher","DOI":"10.1002\/9780470125793.ch4"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540111003"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00467a001"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00205a001"},{"key":"e_1_2_1_5_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja00205a002"},{"key":"e_1_2_1_5_4","doi-asserted-by":"publisher","DOI":"10.1021\/ja00205a003"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.449776"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100339a026"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130302"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540070502"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1696070"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1669897"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1246\/bcsj.45.1291"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1246\/bcsj.32.748"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja01523a001"},{"key":"e_1_2_1_14_3","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(77)87091-9"},{"key":"e_1_2_1_14_4","doi-asserted-by":"publisher","DOI":"10.1063\/1.444864"},{"key":"e_1_2_1_15_2","doi-asserted-by":"crossref","first-page":"3097","DOI":"10.1063\/1.1734149","volume":"39","author":"Kohl D. A.","year":"1963","journal-title":"J. Chem. Phys."},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja01527a002"},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.3891\/acta.chem.scand.15-1755"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540160509"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(73)87004-8"},{"key":"e_1_2_1_20_2","doi-asserted-by":"crossref","first-page":"1644","DOI":"10.1515\/zna-1967-1040","volume":"22","author":"Zeil W.","year":"1967","journal-title":"Z. Naturforsch."},{"key":"e_1_2_1_20_3","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1016\/0022-2860(69)80058-X","volume":"4","author":"Beagly B.","year":"1969","journal-title":"J. Mol. Struct."},{"key":"e_1_2_1_20_4","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(77)87011-7"},{"key":"e_1_2_1_21_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(76)85015-6"},{"key":"e_1_2_1_22_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(73)85218-4"},{"key":"e_1_2_1_22_3","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(76)80117-2"},{"key":"e_1_2_1_23_2","unstructured":"I.HargittaiandK.Hedberg J. Chem. Soc. Chem. Comm. 1499(1971)."},{"key":"e_1_2_1_24_2","doi-asserted-by":"publisher","DOI":"10.1246\/bcsj.43.2017"},{"key":"e_1_2_1_25_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00340a002"},{"key":"e_1_2_1_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00770a017"},{"key":"e_1_2_1_27_2","doi-asserted-by":"crossref","first-page":"1492","DOI":"10.1002\/cber.19861190506","volume":"119","author":"Meer M. A. Flamm\u2010Ter","year":"1986","journal-title":"Chem. Ber."},{"key":"e_1_2_1_27_3","doi-asserted-by":"publisher","DOI":"10.1002\/cber.19851181203"},{"key":"e_1_2_1_28_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-4039(00)97872-9"},{"key":"e_1_2_1_29_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0567740879004404"},{"key":"e_1_2_1_29_3","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-4020(01)91881-2"},{"key":"e_1_2_1_29_4","doi-asserted-by":"publisher","DOI":"10.1021\/ja00396a005"},{"key":"e_1_2_1_30_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0567740873006473"},{"key":"e_1_2_1_31_2","unstructured":"O.Ermer andS. A.Mason J. Chem. Soc. Chem. Commun. 53(1983)."},{"key":"e_1_2_1_32_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.197704111"},{"key":"e_1_2_1_33_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00354a043"},{"key":"e_1_2_1_34_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00232a012"},{"key":"e_1_2_1_35_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00157a018"},{"key":"e_1_2_1_36_2","doi-asserted-by":"publisher","DOI":"10.1002\/jrs.1250221115"},{"key":"e_1_2_1_37_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.437205"},{"key":"e_1_2_1_38_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100248a015"},{"key":"e_1_2_1_39_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00794a051"},{"key":"e_1_2_1_40_2","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.198000055"},{"key":"e_1_2_1_41_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540090402"},{"key":"e_1_2_1_42_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00317a005"},{"key":"e_1_2_1_42_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja00293a018"},{"key":"e_1_2_1_43_2","doi-asserted-by":"crossref","first-page":"8005","DOI":"10.1021\/ja00805a012","volume":"95","author":"Engler E. M.","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_1_44_2","unstructured":"Internet address:jdillen@scinet.up.ac.za."},{"key":"e_1_2_1_45_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00367a022"},{"key":"e_1_2_1_45_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja00185a048"},{"key":"e_1_2_1_46_2","doi-asserted-by":"crossref","first-page":"3566","DOI":"10.1002\/cber.19791121106","volume":"112","author":"Engle P.","year":"1979","journal-title":"Chem. Ber."},{"key":"e_1_2_1_47_2","first-page":"1181","volume":"10","author":"Shenhav H.","year":"1981","journal-title":"Cryst. Struct. Commun."},{"key":"e_1_2_1_48_2","doi-asserted-by":"crossref","first-page":"2983","DOI":"10.1021\/ja01474a034","volume":"83","author":"Kivelson D.","year":"1961","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_1_49_2","unstructured":"H.Lee Thesis The University of Michigan Ann Arbor 1971."},{"key":"e_1_2_1_50_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1668849"},{"key":"e_1_2_1_51_2","doi-asserted-by":"crossref","first-page":"1124","DOI":"10.1246\/bcsj.40.1124","volume":"40","author":"Hiroto E.","year":"1967","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"e_1_2_1_52_2","first-page":"914","volume":"29","author":"Lide D. R.","year":"1958","journal-title":"J. Chem. Soc."},{"key":"e_1_2_1_53_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1673258"},{"key":"e_1_2_1_54_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00852a006"},{"key":"e_1_2_1_55_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00456a006"},{"key":"e_1_2_1_56_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00837a013"},{"key":"e_1_2_1_57_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo01307a029"},{"key":"e_1_2_1_58_2","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4020(82)87006-3"},{"key":"e_1_2_1_59_2","doi-asserted-by":"crossref","first-page":"3244","DOI":"10.1021\/ja00844a068","volume":"97","author":"Squillecote M.","year":"1975","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_1_59_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja00980a006"},{"key":"e_1_2_1_60_2","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1039\/p29800000255","volume":"2","author":"Both H.","year":"1980","journal-title":"J. Chem. Soc., Perkin Transact."},{"key":"e_1_2_1_60_3","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1021\/ja01202a070","volume":"69","author":"Beckett C. W.","year":"1947","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_1_61_2","doi-asserted-by":"crossref","first-page":"3563","DOI":"10.1016\/S0040-4039(01)98528-4","volume":"41","author":"Werner H.","year":"1970","journal-title":"Tetrahedron Lett."},{"key":"e_1_2_1_62_2","doi-asserted-by":"crossref","first-page":"3229","DOI":"10.1016\/S0040-4039(01)80247-1","volume":"25","author":"Fitjer L.","year":"1984","journal-title":"Tetrahedron Lett."},{"key":"e_1_2_1_63_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00503a028"},{"key":"e_1_2_1_64_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9614(71)80022-8"},{"key":"e_1_2_1_64_3","doi-asserted-by":"crossref","unstructured":"(b)T.Clark D. E.Johnston H.Mackle M. A.McKervey andJ. J.Rooney J. Chem. Soc. Chem. Commun. 1042(1972).","DOI":"10.1039\/c39720001042"},{"key":"e_1_2_1_65_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100679a017"},{"key":"e_1_2_1_66_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9614(71)80040-X"},{"key":"e_1_2_1_67_2","volume-title":"Thermochemistry of Organic and Organometallic Compounds","author":"Cox J. D.","year":"1972"},{"key":"e_1_2_1_68_2","unstructured":"T.Shimanouchi Tables of Molecular Vibrational Frequencies National Bureau of Standards Washington DC Part 1 p.16."},{"key":"e_1_2_1_69_2","doi-asserted-by":"publisher","DOI":"10.1016\/0371-1951(63)80096-X"},{"key":"e_1_2_1_70_2","doi-asserted-by":"publisher","DOI":"10.1016\/0371-1951(65)80115-1"},{"key":"e_1_2_1_71_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.453085"},{"key":"e_1_2_1_72_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00451a004"},{"key":"e_1_2_1_73_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00359a008"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540160508","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540160508","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T20:02:33Z","timestamp":1698264153000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540160508"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1995,5]]},"references-count":97,"journal-issue":{"issue":"5","published-print":{"date-parts":[[1995,5]]}},"alternative-id":["10.1002\/jcc.540160508"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540160508","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1995,5]]}}}