{"id":"https://openalex.org/W1592466919","doi":"https://doi.org/10.3233/jcm-2004-4309","title":"First principle calculations of dipole-dipole dispersion coefficients for the ground and first \u03c0 \u2192 \u03c0* excited states of some azabenzenes","display_name":"First principle calculations of dipole-dipole dispersion coefficients for the ground and first \u03c0 \u2192 \u03c0* excited states of some azabenzenes","publication_year":2004,"publication_date":"2004-12-13","ids":{"openalex":"https://openalex.org/W1592466919","doi":"https://doi.org/10.3233/jcm-2004-4309","mag":"1592466919"},"language":"en","primary_location":{"id":"doi:10.3233/jcm-2004-4309","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-2004-4309","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","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/A5034879764","display_name":"Patrick Norman","orcid":"https://orcid.org/0000-0002-1191-4954"},"institutions":[{"id":"https://openalex.org/I102134673","display_name":"Link\u00f6ping University","ror":"https://ror.org/05ynxx418","country_code":"SE","type":"education","lineage":["https://openalex.org/I102134673"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Patrick Norman","raw_affiliation_strings":["Department of Physics and Measurement Technology, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and Measurement Technology, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden","institution_ids":["https://openalex.org/I102134673"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084172793","display_name":"Auayporn Jiemchooroj","orcid":null},"institutions":[{"id":"https://openalex.org/I102134673","display_name":"Link\u00f6ping University","ror":"https://ror.org/05ynxx418","country_code":"SE","type":"education","lineage":["https://openalex.org/I102134673"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Auayporn Jiemchooroj","raw_affiliation_strings":["Department of Physics and Measurement Technology, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden","Department of Physics and Measurement Technology, Linkoping University, SE-581 83 Linkoping, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and Measurement Technology, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden","institution_ids":["https://openalex.org/I102134673"]},{"raw_affiliation_string":"Department of Physics and Measurement Technology, Linkoping University, SE-581 83 Linkoping, Sweden","institution_ids":["https://openalex.org/I102134673"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020219126","display_name":"Bo E. Sernelius","orcid":"https://orcid.org/0000-0002-6281-868X"},"institutions":[{"id":"https://openalex.org/I102134673","display_name":"Link\u00f6ping University","ror":"https://ror.org/05ynxx418","country_code":"SE","type":"education","lineage":["https://openalex.org/I102134673"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Bo E. Sernelius","raw_affiliation_strings":["Department of Physics and Measurement Technology, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden","Department of Physics and Measurement Technology, Linkoping University, SE-581 83 Linkoping, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and Measurement Technology, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden","institution_ids":["https://openalex.org/I102134673"]},{"raw_affiliation_string":"Department of Physics and Measurement Technology, Linkoping University, SE-581 83 Linkoping, Sweden","institution_ids":["https://openalex.org/I102134673"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I102134673"],"apc_list":null,"apc_paid":null,"fwci":2.6094,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.87693299,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"4","issue":"3","first_page":"321","last_page":"332"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9991999864578247,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9991999864578247,"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":0.9987000226974487,"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/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/excited-state","display_name":"Excited state","score":0.8127162456512451},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.7398650050163269},{"id":"https://openalex.org/keywords/ground-state","display_name":"Ground state","score":0.6544908881187439},{"id":"https://openalex.org/keywords/tetrazine","display_name":"Tetrazine","score":0.5307806730270386},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5141730308532715},{"id":"https://openalex.org/keywords/isotropy","display_name":"Isotropy","score":0.4988250732421875},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4873524606227875},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.4491545557975769},{"id":"https://openalex.org/keywords/london-dispersion-force","display_name":"London dispersion force","score":0.42182719707489014},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.38288411498069763},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3734896779060364},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.26478272676467896},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20712682604789734},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.09430462121963501}],"concepts":[{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.8127162456512451},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.7398650050163269},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.6544908881187439},{"id":"https://openalex.org/C2778754187","wikidata":"https://www.wikidata.org/wiki/Q417549","display_name":"Tetrazine","level":2,"score":0.5307806730270386},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5141730308532715},{"id":"https://openalex.org/C184050105","wikidata":"https://www.wikidata.org/wiki/Q273163","display_name":"Isotropy","level":2,"score":0.4988250732421875},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4873524606227875},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4491545557975769},{"id":"https://openalex.org/C185424724","wikidata":"https://www.wikidata.org/wiki/Q519418","display_name":"London dispersion force","level":4,"score":0.42182719707489014},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.38288411498069763},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3734896779060364},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.26478272676467896},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20712682604789734},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.09430462121963501},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3233/jcm-2004-4309","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-2004-4309","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W1586866538","https://openalex.org/W63479250","https://openalex.org/W2008919610","https://openalex.org/W4250718746","https://openalex.org/W2046829033","https://openalex.org/W2078051950","https://openalex.org/W2026898070","https://openalex.org/W2083422881","https://openalex.org/W2056290512","https://openalex.org/W2064444571"],"abstract_inverted_index":{"The":[0],"complex":[1],"polarization":[2],"propagator":[3],"method":[4],"has":[5],"been":[6],"applied":[7],"to":[8,29],"the":[9,30],"calculation":[10],"of":[11,21],"dipole-dipole":[12],"dispersion":[13],"coefficients":[14],"(also":[15],"known":[16],"as":[17],"C":[18],"6":[19],"coefficients)":[20],"pyridine,":[22],"pyrazine,":[23],"and":[24],"s-tetrazine.":[25],"These":[26],"calculations":[27],"refer":[28],"electronic":[31],"ground":[32],"states":[33]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2020,"cited_by_count":1}],"updated_date":"2026-04-22T06:01:30.510260","created_date":"2025-10-10T00:00:00"}