{"id":"https://openalex.org/W2279089787","doi":"https://doi.org/10.1007/bfb0020370","title":"Modern quantum mechanical techniques and computations on the electronic structure of polymers","display_name":"Modern quantum mechanical techniques and computations on the electronic structure of polymers","publication_year":2005,"publication_date":"2005-11-23","ids":{"openalex":"https://openalex.org/W2279089787","doi":"https://doi.org/10.1007/bfb0020370","mag":"2279089787"},"language":"en","primary_location":{"id":"doi:10.1007/bfb0020370","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bfb0020370","pdf_url":null,"source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},"type":"book-chapter","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/A5106023252","display_name":"J. M. Andr\u00e9","orcid":null},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"J. M. Andr\u00e9","raw_affiliation_strings":["Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034440812","display_name":"Beno\u0131\u0302t Champagne","orcid":"https://orcid.org/0000-0003-3678-8875"},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"B. Champagne","raw_affiliation_strings":["Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001512429","display_name":"J. Delhalle","orcid":"https://orcid.org/0000-0002-5507-9022"},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"J. Delhalle","raw_affiliation_strings":["Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035278574","display_name":"J. G. Fripiat","orcid":"https://orcid.org/0000-0002-3600-8843"},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"J. G. Fripiat","raw_affiliation_strings":["Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000005825","display_name":"David H. Mosley","orcid":null},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"D. H. Mosley","raw_affiliation_strings":["Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique Appliqu\u00e9e, Facult\u00e9s Universitaires Notre-Dame de la Paix, Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5106023252"],"corresponding_institution_ids":["https://openalex.org/I149768937"],"apc_list":{"value":5000,"currency":"EUR","value_usd":5392},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.05677419,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"183","last_page":"188"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9958000183105469,"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"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9958000183105469,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9879000186920166,"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"}},{"id":"https://openalex.org/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.9782999753952026,"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/polarizability","display_name":"Polarizability","score":0.7847753763198853},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.6748499274253845},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.5970653891563416},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.5867519974708557},{"id":"https://openalex.org/keywords/linear-combination-of-atomic-orbitals","display_name":"Linear combination of atomic orbitals","score":0.5581844449043274},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.49630600214004517},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4794691801071167},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.4774942100048065},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4255707263946533},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.35717132687568665},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.355479896068573},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.23423931002616882},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23289421200752258},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21407899260520935},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.13060256838798523},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.12693843245506287},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.07274642586708069},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.05814462900161743}],"concepts":[{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.7847753763198853},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.6748499274253845},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5970653891563416},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.5867519974708557},{"id":"https://openalex.org/C53848692","wikidata":"https://www.wikidata.org/wiki/Q900666","display_name":"Linear combination of atomic orbitals","level":4,"score":0.5581844449043274},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.49630600214004517},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4794691801071167},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4774942100048065},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4255707263946533},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.35717132687568665},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.355479896068573},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.23423931002616882},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23289421200752258},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21407899260520935},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.13060256838798523},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.12693843245506287},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.07274642586708069},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.05814462900161743},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1007/bfb0020370","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bfb0020370","pdf_url":null,"source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},{"id":"pmh:oai:dial.uclouvain.be:boreal:20013","is_oa":false,"landing_page_url":"http://hdl.handle.net/2078.2/20013","pdf_url":null,"source":{"id":"https://openalex.org/S4306401974","display_name":"DIAL (Catholic University of Leuven)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I99464096","host_organization_name":"KU Leuven","host_organization_lineage":["https://openalex.org/I99464096"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"High-Performance Computing and Networking, p. 183-188","raw_type":"info:eu-repo/semantics/bookPart"},{"id":"pmh:oai:pure.unamur.be:openaire_cris_publications/769feccf-1f83-4978-ba17-f6e2f0e4a5a1","is_oa":false,"landing_page_url":"https://researchportal.unamur.be/en/publications/769feccf-1f83-4978-ba17-f6e2f0e4a5a1","pdf_url":null,"source":{"id":"https://openalex.org/S4406922457","display_name":"Repository of the University of Namur","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Andr\u00e9, J-M, Champagne, B, Delhalle, J, Fripiat, J & Mosley, D 1994, Modern quantum mechanical techniques and computations on the electronic structure of polymers. in W Gentzsch & U Harms (eds), High-Performance Computing and Networking. pp. 183-188.","raw_type":"bookPart"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W155473552","https://openalex.org/W360094424","https://openalex.org/W560933868","https://openalex.org/W577006928","https://openalex.org/W651131562","https://openalex.org/W1557286754","https://openalex.org/W1869060365","https://openalex.org/W1967784436","https://openalex.org/W1970543470","https://openalex.org/W1985701409","https://openalex.org/W2000067745","https://openalex.org/W2015969712","https://openalex.org/W2064064393","https://openalex.org/W2065973346","https://openalex.org/W2066595692","https://openalex.org/W2071787273","https://openalex.org/W2104519149","https://openalex.org/W2125998660","https://openalex.org/W2320219815","https://openalex.org/W2983773684","https://openalex.org/W3014469443","https://openalex.org/W4242828588"],"related_works":["https://openalex.org/W240279312","https://openalex.org/W4240765804","https://openalex.org/W2150263332","https://openalex.org/W3154110438","https://openalex.org/W2022139008","https://openalex.org/W2485299207","https://openalex.org/W2519357322","https://openalex.org/W177192290","https://openalex.org/W1999283966","https://openalex.org/W2085909375"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
