{"id":"https://openalex.org/W2121697528","doi":"https://doi.org/10.1002/jcc.540160105","title":"Implementation of reaction field methods in quantum chemistry computer codes","display_name":"Implementation of reaction field methods in quantum chemistry computer codes","publication_year":1995,"publication_date":"1995-01-01","ids":{"openalex":"https://openalex.org/W2121697528","doi":"https://doi.org/10.1002/jcc.540160105","mag":"2121697528"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160105","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160105","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009629488","display_name":"Alex H. de Vries","orcid":"https://orcid.org/0000-0002-4055-0950"},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"A. H. De Vries","raw_affiliation_strings":["Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111786628","display_name":"P.Th. van Duijnen","orcid":null},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"P. Th. Van Duijnen","raw_affiliation_strings":["Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035246521","display_name":"Andr\u00e9 H. Juffer","orcid":"https://orcid.org/0000-0003-3533-0520"},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"A. H. Juffer","raw_affiliation_strings":["Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111452833","display_name":"J.A.C. Rullmann","orcid":null},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"J. A. C. Rullmann","raw_affiliation_strings":["Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063506005","display_name":"J. P. Dijkman","orcid":null},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"J. P. Dijkman","raw_affiliation_strings":["Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020143629","display_name":"H. Merenga","orcid":null},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"H. Merenga","raw_affiliation_strings":["Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109352701","display_name":"B. T. Thole","orcid":null},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"B. T. Thole","raw_affiliation_strings":["Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry (OMAC), State University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5009629488"],"corresponding_institution_ids":["https://openalex.org/I169381384"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":5.9738,"has_fulltext":false,"cited_by_count":102,"citation_normalized_percentile":{"value":0.9740182,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"16","issue":"1","first_page":"37","last_page":"55"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10382","display_name":"Quantum and electron transport phenomena","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hamiltonian","display_name":"Hamiltonian (control theory)","score":0.5890791416168213},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5414912104606628},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.5337461233139038},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.48458540439605713},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.4830968379974365},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.48189908266067505},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.44826021790504456},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.41242802143096924},{"id":"https://openalex.org/keywords/theoretical-physics","display_name":"Theoretical physics","score":0.3606390058994293},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.18978473544120789},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.12943485379219055}],"concepts":[{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.5890791416168213},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5414912104606628},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5337461233139038},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.48458540439605713},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4830968379974365},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.48189908266067505},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.44826021790504456},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.41242802143096924},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.3606390058994293},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18978473544120789},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.12943485379219055},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.540160105","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160105","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:pure.rug.nl:openaire_cris_publications/764aa31c-0f7d-4ae1-9a67-dd60370ace72","is_oa":false,"landing_page_url":"https://research.rug.nl/en/publications/764aa31c-0f7d-4ae1-9a67-dd60370ace72","pdf_url":null,"source":{"id":"https://openalex.org/S4306400420","display_name":"University of Groningen research database (University of Groningen / Centre for Information Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I169381384","host_organization_name":"University of Groningen","host_organization_lineage":["https://openalex.org/I169381384"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"De Vries, A H, Van Duijnen, P T, Juffer, A H, Rullmann, J A C, Dijkman, J P, MERENGA, H & Thole, B T 1995, 'Implementation of reaction field methods in quantum chemistry computer codes', Journal of Computational Chemistry, vol. 16, no. 1, pp. 37-55. https://doi.org/10.1002/jcc.540160105","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16","score":0.8100000023841858}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W27727037","https://openalex.org/W67403495","https://openalex.org/W1511722936","https://openalex.org/W1512680533","https://openalex.org/W1590462473","https://openalex.org/W1597470420","https://openalex.org/W1650728208","https://openalex.org/W1969912980","https://openalex.org/W1972342838","https://openalex.org/W1981019729","https://openalex.org/W1987841944","https://openalex.org/W1990212536","https://openalex.org/W1990501106","https://openalex.org/W2004303971","https://openalex.org/W2004422340","https://openalex.org/W2004622284","https://openalex.org/W2004686442","https://openalex.org/W2009472176","https://openalex.org/W2011959516","https://openalex.org/W2020235766","https://openalex.org/W2020568154","https://openalex.org/W2022033262","https://openalex.org/W2022096738","https://openalex.org/W2024049907","https://openalex.org/W2027815611","https://openalex.org/W2032518125","https://openalex.org/W2035162685","https://openalex.org/W2035678978","https://openalex.org/W2036424440","https://openalex.org/W2037808893","https://openalex.org/W2041189078","https://openalex.org/W2041902442","https://openalex.org/W2042124041","https://openalex.org/W2043848382","https://openalex.org/W2045398193","https://openalex.org/W2045462595","https://openalex.org/W2045883964","https://openalex.org/W2045979429","https://openalex.org/W2046001409","https://openalex.org/W2054638130","https://openalex.org/W2059305591","https://openalex.org/W2060130346","https://openalex.org/W2060671473","https://openalex.org/W2061291218","https://openalex.org/W2062599997","https://openalex.org/W2062673661","https://openalex.org/W2066128399","https://openalex.org/W2072173491","https://openalex.org/W2074562847","https://openalex.org/W2075186406","https://openalex.org/W2075953313","https://openalex.org/W2079589162","https://openalex.org/W2083547109","https://openalex.org/W2094590481","https://openalex.org/W2095474273","https://openalex.org/W2101398223","https://openalex.org/W2107029002","https://openalex.org/W2108508060","https://openalex.org/W2109196972","https://openalex.org/W2110300847","https://openalex.org/W2111581930","https://openalex.org/W2116259230","https://openalex.org/W2118899464","https://openalex.org/W2119622331","https://openalex.org/W2120809028","https://openalex.org/W2133543883","https://openalex.org/W2147164570","https://openalex.org/W2154181301","https://openalex.org/W2162166182","https://openalex.org/W2163906551","https://openalex.org/W2181931398","https://openalex.org/W2325850497","https://openalex.org/W2326203395","https://openalex.org/W2950322288","https://openalex.org/W3021550876","https://openalex.org/W3163370337","https://openalex.org/W4234347480","https://openalex.org/W4238674212","https://openalex.org/W4251456001","https://openalex.org/W4252901858"],"related_works":["https://openalex.org/W1998656087","https://openalex.org/W2175138132","https://openalex.org/W1978989175","https://openalex.org/W2085356040","https://openalex.org/W2954518162","https://openalex.org/W2110300847","https://openalex.org/W2107075767","https://openalex.org/W2028264578","https://openalex.org/W2132480759","https://openalex.org/W2077731080"],"abstract_inverted_index":{"Abstract":[0],"The":[1,17,87,128,144,162],"embedding":[2],"of":[3,12,48,104,109,131,178],"a":[4,20,25,106],"quantum":[5,53,85],"mechanically":[6],"described":[7],"subsystem":[8],"by":[9,190],"classical":[10,50,68,83,176],"representations":[11],"its":[13],"surroundings":[14],"is":[15,43,89],"reviewed.":[16],"choices":[18],"for":[19,62,79,164],"distributed":[21,26],"monopole":[22],"representation":[23],"and":[24,72,76,78,84,97,152,171],"(group)":[27],"polarizability":[28],"representation,":[29],"as":[30,32,147,149],"well":[31,148],"the":[33,45,49,63,67,80,102,118,124,132,138,141,150,157],"continuum":[34],"approach":[35],"to":[36,122,183],"model":[37],"bulk":[38],"effects,":[39],"are":[40,60,160,166],"discussed.":[41],"Focus":[42],"on":[44],"practical":[46],"implementation":[47],"description":[51],"in":[52,137],"chemistry":[54],"codes":[55],"(in":[56],"particular,":[57],"HONDO8.1).":[58],"Expressions":[59],"given":[61,167],"self\u2010consistent":[64],"coupling":[65,81,133],"between":[66,82,112],"partitions":[69],"(dipole":[70],"polarizabilities":[71],"boundary":[73],"surface":[74],"dipoles":[75],"charges)":[77],"partitions.":[86],"latter":[88],"mediated":[90],"through":[91],"expanded,":[92],"rather":[93],"than":[94],"exact,":[95],"potentials":[96,170],"fields.":[98],"In":[99],"this":[100],"way,":[101],"computation":[103],"only":[105],"limited":[107],"number":[108],"formal":[110],"interactions":[111],"unit":[113],"charge":[114],"distributions":[115],"located":[116],"at":[117],"expansion":[119],"centers":[120],"suffices":[121],"evaluate":[123],"reaction":[125],"field":[126,145],"contributions.":[127],"electronic":[129],"part":[130],"can":[134],"be":[135],"included":[136],"Hamiltonian":[139],"via":[140],"Fock":[142],"matrix.":[143],"operators,":[146],"one\u2010":[151],"two\u2010electron":[153],"matrix":[154],"elements":[155],"over":[156,175],"basis":[158],"functions,":[159],"simple.":[161],"expressions":[163],"these":[165],"explicitly.":[168],"Nonequilibrium":[169],"Monte":[172],"Carlo":[173],"sampling":[174],"degrees":[177],"freedom":[179],"have":[180],"been":[181],"added":[182],"better":[184],"mimic":[185],"experimental":[186],"conditions.":[187],"\u00a9":[188],"1995":[189],"John":[191],"Wiley":[192],"&":[193],"Sons,":[194],"Inc.":[195]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}