{"id":"https://openalex.org/W4415522765","doi":"https://doi.org/10.1007/s10822-025-00678-1","title":"Computational investigation on the properties of alkoxysilyl-anchored near-infrared porphyrin dyes for application in dye-sensitized solar cells","display_name":"Computational investigation on the properties of alkoxysilyl-anchored near-infrared porphyrin dyes for application in dye-sensitized solar cells","publication_year":2025,"publication_date":"2025-10-24","ids":{"openalex":"https://openalex.org/W4415522765","doi":"https://doi.org/10.1007/s10822-025-00678-1","pmid":"https://pubmed.ncbi.nlm.nih.gov/41136716"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-025-00678-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00678-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"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":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5075605678","display_name":"Liezel L. Estrella","orcid":"https://orcid.org/0000-0002-5426-3362"},"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":true,"raw_author_name":"Liezel Estrella-Pajulas","raw_affiliation_strings":["College of Teacher Education, Siquijor State College, 6226, Larena, Siquijor, Republic of the Philippines. lepajulas@siquijorstate.edu.ph","College of Teacher Education, Siquijor State College, 6226, Larena, Siquijor, Republic of the Philippines"],"affiliations":[{"raw_affiliation_string":"College of Teacher Education, Siquijor State College, 6226, Larena, Siquijor, Republic of the Philippines. lepajulas@siquijorstate.edu.ph","institution_ids":[]},{"raw_affiliation_string":"College of Teacher Education, Siquijor State College, 6226, Larena, Siquijor, Republic of the Philippines","institution_ids":["https://openalex.org/I102064193"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100414808","display_name":"Dong Hee Kim","orcid":"https://orcid.org/0000-0003-1107-012X"},"institutions":[{"id":"https://openalex.org/I120158604","display_name":"Kunsan National University","ror":"https://ror.org/02yj55q56","country_code":"KR","type":"education","lineage":["https://openalex.org/I120158604"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Dong Hee Kim","raw_affiliation_strings":["Department of Chemistry, Kunsan National University, Gunsan, 573-701, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Kunsan National University, Gunsan, 573-701, Republic of Korea","institution_ids":["https://openalex.org/I120158604"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5075605678"],"corresponding_institution_ids":["https://openalex.org/I102064193"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.22098516,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"39","issue":"2","first_page":"97","last_page":"97"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.9871000051498413,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11128","display_name":"Transition Metal Oxide Nanomaterials","score":0.9740999937057495,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.7724999785423279},{"id":"https://openalex.org/keywords/porphyrin","display_name":"Porphyrin","score":0.7476000189781189},{"id":"https://openalex.org/keywords/photocurrent","display_name":"Photocurrent","score":0.7361000180244446},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.6251000165939331},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.5740000009536743},{"id":"https://openalex.org/keywords/anchoring","display_name":"Anchoring","score":0.5605999827384949},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.47110000252723694},{"id":"https://openalex.org/keywords/solar-cell","display_name":"Solar cell","score":0.3573000133037567}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7724999785423279},{"id":"https://openalex.org/C2779480358","wikidata":"https://www.wikidata.org/wiki/Q422926","display_name":"Porphyrin","level":2,"score":0.7476000189781189},{"id":"https://openalex.org/C2779845233","wikidata":"https://www.wikidata.org/wiki/Q3381567","display_name":"Photocurrent","level":2,"score":0.7361000180244446},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.6251000165939331},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5740000009536743},{"id":"https://openalex.org/C18483071","wikidata":"https://www.wikidata.org/wiki/Q168432","display_name":"Anchoring","level":2,"score":0.5605999827384949},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.47110000252723694},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.4684999883174896},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.41780000925064087},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.415800005197525},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.40450000762939453},{"id":"https://openalex.org/C2780824857","wikidata":"https://www.wikidata.org/wiki/Q58803","display_name":"Solar cell","level":2,"score":0.3573000133037567},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.35530000925064087},{"id":"https://openalex.org/C41291067","wikidata":"https://www.wikidata.org/wiki/Q1897785","display_name":"Photovoltaic system","level":2,"score":0.3521000146865845},{"id":"https://openalex.org/C179254644","wikidata":"https://www.wikidata.org/wiki/Q13222844","display_name":"Moment (physics)","level":2,"score":0.35179999470710754},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.3440000116825104},{"id":"https://openalex.org/C2779463800","wikidata":"https://www.wikidata.org/wiki/Q5062222","display_name":"Center (category theory)","level":2,"score":0.3248000144958496},{"id":"https://openalex.org/C2993125243","wikidata":"https://www.wikidata.org/wiki/Q1474048","display_name":"Functional theory","level":3,"score":0.3246000111103058},{"id":"https://openalex.org/C48421929","wikidata":"https://www.wikidata.org/wiki/Q81121","display_name":"Dye-sensitized solar cell","level":4,"score":0.32330000400543213},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2928999960422516},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2856000065803528},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.2612999975681305},{"id":"https://openalex.org/C2777332933","wikidata":"https://www.wikidata.org/wiki/Q170409","display_name":"Functional group","level":3,"score":0.2563000023365021},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.25440001487731934},{"id":"https://openalex.org/C91614233","wikidata":"https://www.wikidata.org/wiki/Q1472888","display_name":"Organic solar cell","level":3,"score":0.2524999976158142},{"id":"https://openalex.org/C206991015","wikidata":"https://www.wikidata.org/wiki/Q192704","display_name":"Energy conversion efficiency","level":2,"score":0.251800000667572}],"mesh":[{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004396","descriptor_name":"Coloring Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004396","descriptor_name":"Coloring Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004396","descriptor_name":"Coloring Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011166","descriptor_name":"Porphyrins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011166","descriptor_name":"Porphyrins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011166","descriptor_name":"Porphyrins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011211","descriptor_name":"Electric Power Supplies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011211","descriptor_name":"Electric Power Supplies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011211","descriptor_name":"Electric Power Supplies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012993","descriptor_name":"Solar Energy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012993","descriptor_name":"Solar Energy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012993","descriptor_name":"Solar Energy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014025","descriptor_name":"Titanium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014025","descriptor_name":"Titanium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014025","descriptor_name":"Titanium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-025-00678-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00678-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"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":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:41136716","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41136716","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1971275758","https://openalex.org/W1974139682","https://openalex.org/W1978732245","https://openalex.org/W1980216394","https://openalex.org/W1984215362","https://openalex.org/W1993422284","https://openalex.org/W2039559098","https://openalex.org/W2045720837","https://openalex.org/W2056032039","https://openalex.org/W2060785970","https://openalex.org/W2084607383","https://openalex.org/W2085684849","https://openalex.org/W2095062688","https://openalex.org/W2108076039","https://openalex.org/W2121304740","https://openalex.org/W2128414547","https://openalex.org/W2132525235","https://openalex.org/W2150697053","https://openalex.org/W2150801871","https://openalex.org/W2318098234","https://openalex.org/W2332448962","https://openalex.org/W2529922374","https://openalex.org/W2588774754","https://openalex.org/W2607174257","https://openalex.org/W2765205359","https://openalex.org/W2794756481","https://openalex.org/W2897565178","https://openalex.org/W2902556766","https://openalex.org/W2908584456","https://openalex.org/W2961253634","https://openalex.org/W3203019058","https://openalex.org/W4213245659","https://openalex.org/W4224922990","https://openalex.org/W4308551956","https://openalex.org/W4316039525","https://openalex.org/W4380091468","https://openalex.org/W4388543211","https://openalex.org/W4391057998","https://openalex.org/W4391513716","https://openalex.org/W4394626926","https://openalex.org/W4401586299","https://openalex.org/W6940548104"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-24T00:00:00"}