{"id":"https://openalex.org/W2094779071","doi":"https://doi.org/10.1002/(sici)1096-987x(199608)17:11<1318::aid-jcc4>3.0.co;2-p","title":"Analytical second derivatives of the energy in MNDO methods","display_name":"Analytical second derivatives of the energy in MNDO methods","publication_year":1996,"publication_date":"1996-08-01","ids":{"openalex":"https://openalex.org/W2094779071","doi":"https://doi.org/10.1002/(sici)1096-987x(199608)17:11<1318::aid-jcc4>3.0.co;2-p","mag":"2094779071","pmid":"https://pubmed.ncbi.nlm.nih.gov/25400150"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199608)17:11<1318::aid-jcc4>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199608)17:11<1318::aid-jcc4>3.0.co;2-p","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","pubmed"],"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/A5109841395","display_name":"Serguei Patchkovskii","orcid":null},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Serguei Patchkovskii","raw_affiliation_strings":["Organisch-chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH-8057 Z\u00fcrich, Switzerland","Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Organisch-chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH-8057 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I202697423"]},{"raw_affiliation_string":"Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073581192","display_name":"Walter Thiel","orcid":"https://orcid.org/0000-0001-6780-0350"},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Walter Thiel","raw_affiliation_strings":["Organisch-chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstrasse 190, CH-8057 Zu\u0308rich, Switzerland","Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Organisch-chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstrasse 190, CH-8057 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I202697423"]},{"raw_affiliation_string":"Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5109841395"],"corresponding_institution_ids":["https://openalex.org/I202697423"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.0918,"has_fulltext":false,"cited_by_count":23,"citation_normalized_percentile":{"value":0.91939547,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"17","issue":"11","first_page":"1318","last_page":"1327"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10792","display_name":"Matrix Theory and Algorithms","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10792","display_name":"Matrix Theory and Algorithms","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11416","display_name":"Numerical methods for differential equations","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/2612","display_name":"Numerical Analysis"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11263","display_name":"Electromagnetic Simulation and Numerical Methods","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mndo","display_name":"MNDO","score":0.9245395660400391},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5327610373497009},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3709098696708679},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3337801396846771},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.32925841212272644},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.13513731956481934},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.087169349193573}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.9245395660400391},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5327610373497009},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3709098696708679},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3337801396846771},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32925841212272644},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13513731956481934},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.087169349193573}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199608)17:11<1318::aid-jcc4>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199608)17:11<1318::aid-jcc4>3.0.co;2-p","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":"pmid:25400150","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25400150","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":null},{"id":"pmh:oai:pure.mpg.de:item_2171690","is_oa":false,"landing_page_url":"http://hdl.handle.net/11858/00-001M-0000-0027-C14C-3","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computational Chemistry","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.9100000262260437,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W135867663","https://openalex.org/W576065586","https://openalex.org/W648784394","https://openalex.org/W1510921282","https://openalex.org/W1575701986","https://openalex.org/W1964337872","https://openalex.org/W1969064467","https://openalex.org/W1971755929","https://openalex.org/W1976106600","https://openalex.org/W1979140843","https://openalex.org/W1986267673","https://openalex.org/W1992684511","https://openalex.org/W1997024954","https://openalex.org/W2011079470","https://openalex.org/W2022495401","https://openalex.org/W2023219314","https://openalex.org/W2024475370","https://openalex.org/W2024843945","https://openalex.org/W2032257421","https://openalex.org/W2035145873","https://openalex.org/W2051022330","https://openalex.org/W2054164390","https://openalex.org/W2073863458","https://openalex.org/W2077973224","https://openalex.org/W2085452703","https://openalex.org/W2085866703","https://openalex.org/W2090186533","https://openalex.org/W2115878464","https://openalex.org/W2127336290","https://openalex.org/W2132701264","https://openalex.org/W2762813933","https://openalex.org/W4244164891"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2041628632","https://openalex.org/W1994111383","https://openalex.org/W2952212865","https://openalex.org/W1968518458","https://openalex.org/W2088397806","https://openalex.org/W2070805063","https://openalex.org/W1993957464","https://openalex.org/W2606673479","https://openalex.org/W1979689845"],"abstract_inverted_index":{"Analytical":[0],"second":[1],"derivatives":[2],"of":[3,27,37,42,45,60,71,80,94],"the":[4,24,35,43,53,81,95],"energy":[5],"are":[6],"derived":[7],"and":[8,18,62,76],"efficiently":[9],"implemented":[10],"for":[11,23],"semiempirical":[12],"MNDO-type":[13],"methods":[14],"including":[15],"AM1,":[16],"PM3,":[17],"MNDO/d.":[19],"A":[20],"new":[21],"algorithm":[22],"simultaneous":[25],"solution":[26],"several":[28],"CPHF":[29],"equations":[30],"is":[31,40,50],"proposed":[32],"in":[33],"which":[34],"amount":[36],"memory":[38,75],"required":[39],"independent":[41],"number":[44],"iterations.":[46],"The":[47,73],"analytical":[48],"approach":[49,55],"faster":[51],"than":[52],"numerical":[54],"typically":[56],"by":[57,99],"a":[58,64,68],"factor":[59],"5":[61],"exhibits":[63],"reliable":[65],"convergence":[66],"over":[67],"wide":[69],"range":[70],"molecules.":[72],"asymptotic":[74],"secondary":[77],"storage":[78],"requirements":[79],"reported":[82],"procedure":[83],"can":[84],"be":[85],"as":[86,88],"low":[87],"O(N(2)":[89],")":[90],"without":[91],"significant":[92],"degradation":[93],"performance.":[96],"\u00a9":[97],"1996":[98],"John":[100],"Wiley":[101],"&":[102],"Sons,":[103],"Inc.":[104]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}