{"id":"https://openalex.org/W2037257883","doi":"https://doi.org/10.1002/qua.23067","title":"Unique QM/MM potential energy surface exploration using microiterations","display_name":"Unique QM/MM potential energy surface exploration using microiterations","publication_year":2011,"publication_date":"2011-04-25","ids":{"openalex":"https://openalex.org/W2037257883","doi":"https://doi.org/10.1002/qua.23067","mag":"2037257883"},"language":"en","primary_location":{"id":"doi:10.1002/qua.23067","doi":"https://doi.org/10.1002/qua.23067","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.23067","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"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/A5109342164","display_name":"Federico Melaccio","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Federico Melaccio","raw_affiliation_strings":["Dipartimento di Chimica, Universita degli Studi di Siena, Via Aldo Moro 2, I-53100 Siena, Italy","Universit\u00e0 degli Studi di Siena = University of Siena"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universita degli Studi di Siena, Via Aldo Moro 2, I-53100 Siena, Italy","institution_ids":["https://openalex.org/I102064193"]},{"raw_affiliation_string":"Universit\u00e0 degli Studi di Siena = University of Siena","institution_ids":["https://openalex.org/I102064193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061368894","display_name":"Massimo Olivucci","orcid":"https://orcid.org/0000-0002-8247-209X","observed_orcids":["https://orcid.org/0000-0002-8247-209X"]},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]},{"id":"https://openalex.org/I157417397","display_name":"Bowling Green State University","ror":"https://ror.org/00ay7va13","country_code":"US","type":"education","lineage":["https://openalex.org/I157417397"]}],"countries":["IT","US"],"is_corresponding":false,"raw_author_name":"Massimo Olivucci","raw_affiliation_strings":["Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403","Dipartimento di Chimica, Universita degli Studi di Siena, Via Aldo Moro 2, I-53100 Siena, Italy","Chemistry Department","Dipartimento di Chimica"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403","institution_ids":["https://openalex.org/I157417397"]},{"raw_affiliation_string":"Dipartimento di Chimica, Universita degli Studi di Siena, Via Aldo Moro 2, I-53100 Siena, Italy","institution_ids":["https://openalex.org/I102064193"]},{"raw_affiliation_string":"Chemistry Department","institution_ids":[]},{"raw_affiliation_string":"Dipartimento di Chimica","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020239623","display_name":"Roland H. Lindh","orcid":"https://orcid.org/0000-0001-7567-8295","observed_orcids":["https://orcid.org/0000-0001-7567-8295"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Roland Lindh","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, Quantum Chemistry Uppsala University Box 518 SE-751 20 Uppsala, Sweden","Department of Chemistry-Angstrom, the Theoretical Chemistry Programme"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, Quantum Chemistry Uppsala University Box 518 SE-751 20 Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]},{"raw_affiliation_string":"Department of Chemistry-Angstrom, the Theoretical Chemistry Programme","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085178231","display_name":"Nicolas Ferr\u00e9","orcid":"https://orcid.org/0000-0002-5583-8834","observed_orcids":["https://orcid.org/0000-0002-5583-8834"]},"institutions":[{"id":"https://openalex.org/I21491767","display_name":"Aix-Marseille Universit\u00e9","ror":"https://ror.org/035xkbk20","country_code":"FR","type":"education","lineage":["https://openalex.org/I21491767"]},{"id":"https://openalex.org/I4210091534","display_name":"Institut de Chimie Radicalaire","ror":"https://ror.org/000d5zy28","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I21491767","https://openalex.org/I4210091534","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I4405265080","display_name":"Universit\u00e9 de Provence Aix-Marseille I","ror":"https://ror.org/03teb1j24","country_code":"FR","type":"education","lineage":["https://openalex.org/I21491767","https://openalex.org/I4405265080"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Nicolas Ferr\u00e9","raw_affiliation_strings":["Laboratoire Chimie Provence, Universite\u0301 de Provence, Campus St-Jerome Case 521, 13397 Marseille Cedex 20, France","Institut de Chimie Radicalaire"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire Chimie Provence, Universite\u0301 de Provence, Campus St-Jerome Case 521, 13397 Marseille Cedex 20, France","institution_ids":["https://openalex.org/I21491767","https://openalex.org/I4405265080"]},{"raw_affiliation_string":"Institut de Chimie Radicalaire","institution_ids":["https://openalex.org/I4210091534"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5085178231"],"corresponding_institution_ids":["https://openalex.org/I21491767","https://openalex.org/I4210091534","https://openalex.org/I4405265080"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":1.7359,"has_fulltext":false,"cited_by_count":62,"citation_normalized_percentile":{"value":0.83937369,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"111","issue":"13","first_page":"3339","last_page":"3346"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9916999936103821,"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":0.9916999936103821,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.003100000089034438,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0010999999940395355,"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/qm-mm","display_name":"QM/MM","score":0.8700000047683716},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.9620000123977661},{"id":"https://openalex.org/keywords/hessian-matrix","display_name":"Hessian matrix","score":0.7960000038146973},{"id":"https://openalex.org/keywords/geometric-optimization","display_name":"geometry optimization","score":0.7310000061988831},{"id":"https://openalex.org/keywords/rhodopsin","display_name":"rhodopsin","score":0.7879999876022339},{"id":"https://openalex.org/keywords/optical-absorption","display_name":"optical absorption","score":0.7590000033378601},{"id":"https://openalex.org/keywords/caspt2","display_name":"CASPT2","score":0.9440000057220459}],"concepts":[{"id":"https://openalex.org/C20803032","wikidata":"https://www.wikidata.org/wiki/Q207900","display_name":"QM/MM","level":3,"score":0.9184430837631226},{"id":"https://openalex.org/C203616005","wikidata":"https://www.wikidata.org/wiki/Q620495","display_name":"Hessian matrix","level":2,"score":0.8517893552780151},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5344151258468628},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.511993944644928},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4985687732696533},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49419596791267395},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4527107775211334},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.43421271443367004},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3915620446205139},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.33890974521636963},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3255314528942108},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.30198466777801514},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.27301114797592163},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.18491250276565552},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13283509016036987}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/qua.23067","doi":"https://doi.org/10.1002/qua.23067","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.23067","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-01415208v1","doi":null,"is_oa":false,"landing_page_url":"https://amu.hal.science/hal-01415208","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"International Journal of Quantum Chemistry, 2011, 111 (13), pp.3339--3346. &#x27E8;10.1002/qua.23067&#x27E9;","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:usiena-air.unisi.it:11365/8048","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/11365/8048","pdf_url":null,"source":{"id":"https://openalex.org/S4377196319","display_name":"Use Siena air (University of Siena)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I102064193","host_organization_name":"University of Siena","host_organization_lineage":["https://openalex.org/I102064193"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1491824558","https://openalex.org/W1965378620","https://openalex.org/W1968344479","https://openalex.org/W1970040244","https://openalex.org/W1976499671","https://openalex.org/W1988081858","https://openalex.org/W1997173539","https://openalex.org/W1997641598","https://openalex.org/W2004303971","https://openalex.org/W2005463975","https://openalex.org/W2012394755","https://openalex.org/W2013218058","https://openalex.org/W2018961190","https://openalex.org/W2021480093","https://openalex.org/W2038414099","https://openalex.org/W2046412723","https://openalex.org/W2053337631","https://openalex.org/W2064732663","https://openalex.org/W2072678073","https://openalex.org/W2078177861","https://openalex.org/W2085884874","https://openalex.org/W2089231372","https://openalex.org/W2094791114","https://openalex.org/W2094941054","https://openalex.org/W2098847222","https://openalex.org/W2100113961","https://openalex.org/W2122199548","https://openalex.org/W2137588110","https://openalex.org/W2142951412","https://openalex.org/W2145974620","https://openalex.org/W2154181301","https://openalex.org/W2943625487"],"related_works":["https://openalex.org/W2086005192","https://openalex.org/W2142951412","https://openalex.org/W2001893478","https://openalex.org/W1995638288","https://openalex.org/W3021460260","https://openalex.org/W2484356545","https://openalex.org/W2027206520","https://openalex.org/W2791615054","https://openalex.org/W2024185872","https://openalex.org/W2510108307"],"abstract_inverted_index":{"Abstract":[0],"The":[1,100,116],"determination":[2],"and":[3,48,125],"the":[4,39,43,46,63,82,85,92,95,106,112,123,155,158,162,166,179,192,195,199],"characterization":[5],"of":[6,9,38,45,62,84,94,157,171,181,194],"important":[7],"points":[8],"a":[10,27,32,59,137,146,188],"potential":[11,87,97],"energy":[12,98],"surface":[13],"can":[14],"be":[15,152],"carried":[16],"out":[17],"routinely":[18],"using":[19],"any":[20],"molecular":[21],"modelling":[22],"software":[23],"based":[24],"on":[25,136],"either":[26],"quantum":[28],"mechanical":[29],"(QM)":[30],"or":[31],"classical":[33],"(molecular":[34],"mechanics,":[35],"MM)":[36],"description":[37],"particle":[40],"interactions.":[41],"However":[42],"coupling":[44],"QM":[47,113,124,142],"MM":[49,126,147],"descriptions":[50],"(QM/MM)":[51],"gives":[52],"rise":[53],"to":[54,90,104,120,151,154,178],"severe":[55],"efficiency":[56],"limitations":[57],"during":[58],"geometry":[60],"optimization":[61,114],"whole":[64],"system,":[65],"especially":[66],"when":[67,128],"both":[68],"subsystems":[69,127],"are":[70,130,134],"coupled":[71],"electrostatically.":[72],"This":[73,174],"work":[74,175],"introduces":[75],"two":[76],"simple":[77,139],"improvements,":[78],"mainly":[79],"developed":[80],"in":[81,111,145,161,198],"framework":[83],"electrostatic":[86],"fitted":[88],"method":[89,197],"ensure":[91],"uniqueness":[93],"QM/MM":[96,196],"surface.":[99],"first":[101],"one":[102,118],"aims":[103],"improve":[105],"approximate":[107],"Hessian":[108],"matrix":[109],"used":[110],"step.":[115],"second":[117],"tries":[119],"recouple":[121],"electrostatically":[122],"microiterations":[129],"used.":[131],"These":[132],"methods":[133],"tested":[135],"very":[138],"system":[140],"(a":[141],"water":[143,148],"molecule":[144],"box)":[149],"before":[150],"applied":[153],"investigation":[156],"light":[159],"absorption":[160],"rhodopsin":[163],"protein":[164],"at":[165],"multireference":[167],"second\u2010order":[168],"perturbation":[169],"level":[170],"theory":[172],"(CASPT2).":[173],"is":[176],"dedicated":[177],"memory":[180],"Prof.":[182],"B.":[183],"O.":[184],"Roos.":[185],"He":[186],"was":[187],"great":[189],"support":[190],"for":[191],"implementation":[193],"Molcas":[200],"package.":[201],"\u00a9":[202],"2011":[203,212],"Wiley":[204],"Periodicals,":[205],"Inc.":[206],"Int":[207],"J":[208],"Quantum":[209],"Chem":[210],"111:3339\u20133346,":[211]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":4},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":6}],"updated_date":"2026-10-25T09:29:13.331239","created_date":"2016-06-24T00:00:00"}
