{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T06:55:24Z","timestamp":1776754524908,"version":"3.51.2"},"reference-count":41,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2015,9,1]],"date-time":"2015-09-01T00:00:00Z","timestamp":1441065600000},"content-version":"tdm","delay-in-days":6713,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Comput. Chem."],"published-print":{"date-parts":[[1997,4,15]]},"DOI":"10.1002\/(sici)1096-987x(19970415)18:5<646::aid-jcc6>3.0.co;2-n","type":"journal-article","created":{"date-parts":[[2002,8,25]],"date-time":"2002-08-25T16:37:42Z","timestamp":1030293462000},"page":"646-659","source":"Crossref","is-referenced-by-count":143,"title":["Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra"],"prefix":"10.1002","volume":"18","author":[{"given":"Petr","family":"Bou?","sequence":"first","affiliation":[]},{"given":"Jana","family":"Sopkov\ufffd","sequence":"additional","affiliation":[]},{"given":"Lucie","family":"Bedn\ufffdrov\ufffd","sequence":"additional","affiliation":[]},{"given":"Petr","family":"Malo?","sequence":"additional","affiliation":[]},{"given":"Timothy A.","family":"Keiderling","sequence":"additional","affiliation":[]}],"member":"311","reference":[{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB1","volume-title":"Vibrational Spectra and Structure","volume":"14","author":"Fogarasi","year":"1985","unstructured":"and In Vibrational Spectra and Structure, Vol. 14, Elsevier, New York, 1985."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB2","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/0166-1280(90)85016-G","volume":"206","author":"Cheam","year":"1990","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB3","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1007\/978-1-4757-2508-7_16","volume-title":"Circular Dichroism and the Conformational Analysis of Biomolecules","author":"Keiderling","year":"1996","unstructured":"In Circular Dichroism and the Conformational Analysis of Biomolecules, Ed., Plenum, New York, 1996, p. 555."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB4","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1007\/978-1-4757-2508-7_19","volume-title":"Circular Dichroism and the Conformational Analysis of Biomolecules","author":"Barron","year":"1996","unstructured":"and In Circular Dichroism and the Conformational Analysis of Biomolecules, Ed., Plenum Press, New York, 1996, p. 653."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB5","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1039\/fd9949900103","volume":"99","author":"Stephens","year":"1994","journal-title":"Faraday Disc."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB6","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1039\/FD9949900151","volume":"99","author":"Polavarapu","year":"1994","journal-title":"Faraday Disc."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB7","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1016\/0009-2614(87)80046-5","volume":"133","author":"Amos","year":"1987","journal-title":"Chem. Phys. Lett."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB8","doi-asserted-by":"crossref","first-page":"9100","DOI":"10.1021\/ja00049a049","volume":"114","author":"Bour","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB9","volume-title":"Molecular Vibrational-Rotational Spectra","author":"Papousek","year":"1982","unstructured":"and In Molecular Vibrational-Rotational Spectra, Academia, Prague, 1982."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB10","doi-asserted-by":"crossref","first-page":"8862","DOI":"10.1021\/j100087a008","volume":"98","author":"Bour","year":"1994","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB11","doi-asserted-by":"crossref","first-page":"5961","DOI":"10.1021\/j100016a035","volume":"99","author":"Bour","year":"1995","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB12","volume-title":"Molecular Light Scattering and Optical Activity","author":"Barron","year":"1982","unstructured":"In Molecular Light Scattering and Optical Activity, Cambridge University Press, Cambridge, UK, 1982."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB13","doi-asserted-by":"crossref","first-page":"748","DOI":"10.1021\/j100251a006","volume":"89","author":"Stephens","year":"1985","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB14","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1080\/00268979100100351","volume":"72","author":"Hecht","year":"1991","journal-title":"Molec. Phys."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB15","doi-asserted-by":"crossref","first-page":"1712","DOI":"10.1021\/j100291a009","volume":"91","author":"Stephens","year":"1987","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB16","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1021\/j100318a018","volume":"92","author":"Jalkanen","year":"1988","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB17","doi-asserted-by":"crossref","first-page":"11211","DOI":"10.1021\/j100145a016","volume":"97","author":"Polavarapu","year":"1993","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB18","author":"Amos","year":"1990","unstructured":"CADPAC, Version 5.0, SERC Laboratory, Daresbury, UK, 1984, issue 1990."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB19","doi-asserted-by":"crossref","first-page":"8106","DOI":"10.1021\/j100384a024","volume":"94","author":"Polavarapu","year":"1990","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB20","author":"Tam","unstructured":"and J. Phys. Chem. (in press)."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB21","doi-asserted-by":"crossref","first-page":"2983","DOI":"10.1063\/1.464127","volume":"98","author":"Allen","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB22","doi-asserted-by":"crossref","first-page":"5612","DOI":"10.1063\/1.464906","volume":"98","author":"Johnson","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB23","doi-asserted-by":"crossref","first-page":"698","DOI":"10.1107\/S0365110X65004243","volume":"19","author":"Ehrenberg","year":"1965","journal-title":"Acta Crystallogr."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB24","volume-title":"GAUSSIAN 94","author":"Frisch","year":"1994","unstructured":"et al., GAUSSIAN 94, Gaussian Inc., Pittsburgh, PA, 1994."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB25","volume-title":"Protein Crystallography","author":"Blundell","year":"1976","unstructured":"and In Protein Crystallography, Academic Press, New York, 1976."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB26","doi-asserted-by":"crossref","first-page":"2196","DOI":"10.1135\/cccc19652196","volume":"30","author":"Schneider","year":"1964","journal-title":"Collect. Czech. Chem. Commun."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB27","doi-asserted-by":"crossref","first-page":"9919","DOI":"10.1021\/j100090a028","volume":"98","author":"Polavarapu","year":"1994","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB28","doi-asserted-by":"crossref","first-page":"9602","DOI":"10.1021\/ja00074a027","volume":"115","author":"Bour","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB29","doi-asserted-by":"crossref","first-page":"14918","DOI":"10.1021\/j100041a004","volume":"99","author":"Bak","year":"1995","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB30","author":"Bour","year":"1992","unstructured":"Ph.D. thesis, Academy of Sciences, Prague, 1992."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB31","doi-asserted-by":"crossref","first-page":"1917","DOI":"10.1002\/bip.360231008","volume":"23","author":"Diem","year":"1984","journal-title":"Biopolymers"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB32","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1002\/bip.360370405","volume":"37","author":"Freedman","year":"1995","journal-title":"Biopoly-mers (J. Pept. Sci.)"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB33","doi-asserted-by":"crossref","first-page":"237","DOI":"10.1002\/bip.1981.360200117","volume":"26","author":"Singh","year":"1981","journal-title":"Biopolymers"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB34","doi-asserted-by":"crossref","first-page":"2161","DOI":"10.1002\/bip.360211106","volume":"21","author":"Lal","year":"1982","journal-title":"Biopolymers"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB35","doi-asserted-by":"crossref","first-page":"1519","DOI":"10.1002\/bip.360230808","volume":"23","author":"Sen","year":"1984","journal-title":"Biopolymers"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB36","doi-asserted-by":"crossref","first-page":"733","DOI":"10.1002\/bip.360270503","volume":"27","author":"Malon","year":"1988","journal-title":"Biopoly-mers"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB37","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3109\/10409238009105471","volume":"9","author":"Toniolo","year":"1980","journal-title":"CRC Crit. Rev. Biochem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB38","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1002\/jcc.540100208","volume":"10","author":"Stewart","year":"1989","journal-title":"J. Comput. Chem."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB39","unstructured":"MOPAC, Version 6.00, Frank J. Seiler Research Lab, U.S. Air Force Academy."},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB40","doi-asserted-by":"crossref","first-page":"1407","DOI":"10.1002\/bip.360260814","volume":"26","author":"Yasui","year":"1987","journal-title":"Biopolymers"},{"key":"10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N-BIB41","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1002\/bip.360340302","volume":"34","author":"Ford","year":"1994","journal-title":"Biopoly-mers"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2F(SICI)1096-987X(19970415)18:5%3C646::AID-JCC6%3E3.0.CO;2-N","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/(SICI)1096-987X(19970415)18:5%3C646::AID-JCC6%3E3.0.CO;2-N","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,7,1]],"date-time":"2021-07-01T09:26:26Z","timestamp":1625131586000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1997,4,15]]},"references-count":41,"journal-issue":{"issue":"5","published-print":{"date-parts":[[1997,4,15]]}},"URL":"https:\/\/doi.org\/10.1002\/(sici)1096-987x(19970415)18:5<646::aid-jcc6>3.0.co;2-n","relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1997,4,15]]}}}