{"id":"https://openalex.org/W4417246306","doi":"https://doi.org/10.1016/j.chphi.2025.100989","title":"Theoretical investigation on interaction of octopamine neurotransmitter with BN nanocage","display_name":"Theoretical investigation on interaction of octopamine neurotransmitter with BN nanocage","publication_year":2025,"publication_date":"2025-12-11","ids":{"openalex":"https://openalex.org/W4417246306","doi":"https://doi.org/10.1016/j.chphi.2025.100989"},"language":"en","primary_location":{"id":"doi:10.1016/j.chphi.2025.100989","doi":"https://doi.org/10.1016/j.chphi.2025.100989","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.chphi.2025.100989","pdf_url":null,"source":{"id":"https://openalex.org/S4210212133","display_name":"Chemical Physics Impact","issn_l":"2667-0224","issn":["2667-0224"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Impact","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1016/j.chphi.2025.100989","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101681380","display_name":"Tarun Yadav","orcid":"https://orcid.org/0000-0001-5993-229X","observed_orcids":["https://orcid.org/0000-0001-5993-229X"]},"institutions":[{"id":"https://openalex.org/I5847235","display_name":"University of Petroleum and Energy Studies","ror":"https://ror.org/04q2jes40","country_code":"IN","type":"education","lineage":["https://openalex.org/I5847235"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Tarun Yadav","raw_affiliation_strings":["Department of Physics, Applied Science Cluster, School of Advanced Engineering, University of Petroleum and Energy Studies (UPES), Dehradun, Uttarakhand, India"],"raw_orcid":"https://orcid.org/0000-0001-5993-229X","affiliations":[{"raw_affiliation_string":"Department of Physics, Applied Science Cluster, School of Advanced Engineering, University of Petroleum and Energy Studies (UPES), Dehradun, Uttarakhand, India","institution_ids":["https://openalex.org/I5847235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039141089","display_name":"Ehsan Shakerzadeh","orcid":"https://orcid.org/0000-0003-1459-1481","observed_orcids":["https://orcid.org/0000-0003-1459-1481"]},"institutions":[{"id":"https://openalex.org/I196051555","display_name":"Shahid Chamran University of Ahvaz","ror":"https://ror.org/01k3mbs15","country_code":"IR","type":"education","lineage":["https://openalex.org/I196051555"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Ehsan Shakerzadeh","raw_affiliation_strings":["Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran","institution_ids":["https://openalex.org/I196051555"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020433027","display_name":"V. Vetrivelan","orcid":"https://orcid.org/0000-0002-6683-0838","observed_orcids":["https://orcid.org/0000-0002-6683-0838"]},"institutions":[{"id":"https://openalex.org/I148776243","display_name":"Government of Tamil Nadu","ror":"https://ror.org/013hg1t45","country_code":"IN","type":"government","lineage":["https://openalex.org/I148776243"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vetrivelan Vaithiyanathan","raw_affiliation_strings":["Department of Physics, Government College of Engineering, Srirangam, Tiruchirappalli, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Government College of Engineering, Srirangam, Tiruchirappalli, Tamil Nadu, India","institution_ids":["https://openalex.org/I148776243"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102960247","display_name":"Vaibhav Jaiswal","orcid":"https://orcid.org/0000-0002-1553-2179","observed_orcids":["https://orcid.org/0000-0002-1553-2179","https://orcid.org/0000-0002-8095-5055","https://orcid.org/0000-0002-7248-1363"]},"institutions":[{"id":"https://openalex.org/I51317819","display_name":"Institute of Medical Sciences","ror":"https://ror.org/04y75dx46","country_code":"IN","type":"education","lineage":["https://openalex.org/I51317819","https://openalex.org/I91357014"]},{"id":"https://openalex.org/I91357014","display_name":"Banaras Hindu University","ror":"https://ror.org/04cdn2797","country_code":"IN","type":"education","lineage":["https://openalex.org/I91357014"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vaibhav Jaiswal","raw_affiliation_strings":["Department of Kaumarbhritya, Institute of Medical Science, Banaras Hindu University, Varanasi, Uttar Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Kaumarbhritya, Institute of Medical Science, Banaras Hindu University, Varanasi, Uttar Pradesh, India","institution_ids":["https://openalex.org/I51317819","https://openalex.org/I91357014"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076971547","display_name":"Dileep Kumar Gupta","orcid":"https://orcid.org/0000-0002-4119-7319","observed_orcids":["https://orcid.org/0000-0002-4119-7319"]},"institutions":[{"id":"https://openalex.org/I155125381","display_name":"Galgotias University","ror":"https://ror.org/02w8ba206","country_code":"IN","type":"education","lineage":["https://openalex.org/I155125381"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Dileep Kumar Gupta","raw_affiliation_strings":["Department of Electronics, School of Electrical, Electronics and Communication Engineering, Galgotias University, Gautam Buddha Nagar, Greater Noida, (U. P.), India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electronics, School of Electrical, Electronics and Communication Engineering, Galgotias University, Gautam Buddha Nagar, Greater Noida, (U. P.), India","institution_ids":["https://openalex.org/I155125381"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073920851","display_name":"Anchit Modi","orcid":"https://orcid.org/0000-0002-7818-7093","observed_orcids":["https://orcid.org/0000-0002-7818-7093"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Anchit Modi","raw_affiliation_strings":["Department of Basic Sciences, IITM, IES University, Bhopal, Madhya Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Basic Sciences, IITM, IES University, Bhopal, Madhya Pradesh, India","institution_ids":[]}]},{"author_position":"last","author":{"id":null,"display_name":"Pradeep Kumar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I73779912","display_name":"Manipal University Jaipur","ror":"https://ror.org/040h76494","country_code":null,"type":"education","lineage":["https://openalex.org/I73779912"]}],"countries":[],"is_corresponding":true,"raw_author_name":"Pradeep Kumar","raw_affiliation_strings":["Department of Physics, School of Physical & Biological Sciences, Manipal University Jaipur, Rajasthan, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, School of Physical & Biological Sciences, Manipal University Jaipur, Rajasthan, India","institution_ids":["https://openalex.org/I73779912"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5101681380"],"corresponding_institution_ids":["https://openalex.org/I5847235","https://openalex.org/I73779912"],"apc_list":{"value":1520,"currency":"USD","value_usd":1520},"apc_paid":{"value":1520,"currency":"USD","value_usd":1520},"fwci":0.4239,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.55251414,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"12","issue":null,"first_page":"100989","last_page":"100989"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.002300000051036477,"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/T12055","display_name":"Boron Compounds in Chemistry","score":0.0019000000320374966,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/octopamine","display_name":"octopamine","score":0.9819999933242798},{"id":"https://openalex.org/keywords/b12n12-nanocage","display_name":"B12N12 nanocage","score":0.9729999899864197},{"id":"https://openalex.org/keywords/boron-nitride-nanocages","display_name":"boron nitride nanocages","score":0.6809999942779541},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.7540000081062317},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.8240000009536743},{"id":"https://openalex.org/keywords/work-function","display_name":"work function","score":0.7820000052452087},{"id":"https://openalex.org/keywords/fermi-level","display_name":"Fermi level","score":0.6850000023841858},{"id":"https://openalex.org/keywords/chemical-potential","display_name":"chemical potential","score":0.7839999794960022},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.8029999732971191},{"id":"https://openalex.org/keywords/nanohybrids","display_name":"hybrid nanostructures","score":0.593999981880188},{"id":"https://openalex.org/keywords/electronic-properties","display_name":"electronic properties","score":0.6700000166893005}],"concepts":[{"id":"https://openalex.org/C128355301","wikidata":"https://www.wikidata.org/wiki/Q6964001","display_name":"Nanocages","level":3,"score":0.7160999774932861},{"id":"https://openalex.org/C2780696224","wikidata":"https://www.wikidata.org/wiki/Q424979","display_name":"Octopamine (neurotransmitter)","level":4,"score":0.6710000038146973},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6685000061988831},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5931000113487244},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.5440999865531921},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.43059998750686646},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.41690000891685486},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.41679999232292175},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.4156999886035919},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.41100001335144043},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.40560001134872437},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.39640000462532043},{"id":"https://openalex.org/C40636707","wikidata":"https://www.wikidata.org/wiki/Q13633683","display_name":"Fermi level","level":3,"score":0.36719998717308044},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3630000054836273},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.3630000054836273},{"id":"https://openalex.org/C2776219046","wikidata":"https://www.wikidata.org/wiki/Q162657","display_name":"Neurotransmitter","level":3,"score":0.3531999886035919},{"id":"https://openalex.org/C2776959261","wikidata":"https://www.wikidata.org/wiki/Q5507650","display_name":"Fukui function","level":4,"score":0.34360000491142273},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.33239999413490295},{"id":"https://openalex.org/C115235246","wikidata":"https://www.wikidata.org/wiki/Q783800","display_name":"Work function","level":3,"score":0.3057999908924103},{"id":"https://openalex.org/C138775182","wikidata":"https://www.wikidata.org/wiki/Q909960","display_name":"Effective nuclear charge","level":3,"score":0.2881999909877777},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.2809999883174896},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.27900001406669617},{"id":"https://openalex.org/C178213299","wikidata":"https://www.wikidata.org/wiki/Q44424","display_name":"Chemical bond","level":2,"score":0.27630001306533813},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.2556000053882599},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2535000145435333},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.250900000333786}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.chphi.2025.100989","doi":"https://doi.org/10.1016/j.chphi.2025.100989","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.chphi.2025.100989","pdf_url":null,"source":{"id":"https://openalex.org/S4210212133","display_name":"Chemical Physics Impact","issn_l":"2667-0224","issn":["2667-0224"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Impact","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:2d0ace775cb54518953e7e6bc3b1f926","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/2d0ace775cb54518953e7e6bc3b1f926","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemical Physics Impact, Vol 12, Iss , Pp 100989- (2026)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1016/j.chphi.2025.100989","doi":"https://doi.org/10.1016/j.chphi.2025.100989","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.chphi.2025.100989","pdf_url":null,"source":{"id":"https://openalex.org/S4210212133","display_name":"Chemical Physics Impact","issn_l":"2667-0224","issn":["2667-0224"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Impact","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1965752441","https://openalex.org/W1966750682","https://openalex.org/W1995713237","https://openalex.org/W2029667189","https://openalex.org/W2031076463","https://openalex.org/W2038120115","https://openalex.org/W2132525235","https://openalex.org/W2148941593","https://openalex.org/W2556983386","https://openalex.org/W2562783773","https://openalex.org/W2603787200","https://openalex.org/W2768977111","https://openalex.org/W2788631716","https://openalex.org/W2886959778","https://openalex.org/W2888585484","https://openalex.org/W3094329577","https://openalex.org/W3153066852","https://openalex.org/W3158030502","https://openalex.org/W3182719030","https://openalex.org/W4206169799","https://openalex.org/W4213101577","https://openalex.org/W4233998925","https://openalex.org/W4285261643","https://openalex.org/W4313480820","https://openalex.org/W4321435555","https://openalex.org/W4367838979","https://openalex.org/W4379031847","https://openalex.org/W4387428403","https://openalex.org/W4388307030","https://openalex.org/W4389725085","https://openalex.org/W4401371647","https://openalex.org/W4401965189","https://openalex.org/W4402654858","https://openalex.org/W4406320234","https://openalex.org/W4408554642","https://openalex.org/W4410740668"],"related_works":[],"abstract_inverted_index":{"The":[0,52,79,127],"present":[1],"investigation":[2],"addresses":[3],"the":[4,11,30,67,72,103,112,133],"adsorptive":[5],"response":[6],"of":[7,13,27,58,76,89,115,129],"octopamine":[8,95,125],"neurotransmitter":[9],"onto":[10],"surface":[12],"B":[14,97],"12":[15,17,60,62,98,100],"N":[16,61,99],"nanocage":[18,117],"with":[19,71,124],"density":[20],"functional":[21],"theory":[22],"(DFT)":[23],"at":[24],"B3LYP/6\u2013311G(d,p)":[25],"level":[26],"theory.":[28],"Accordingly,":[29],"adsorption":[31,73,134],"behaviour":[32],"and":[33,39,46,136],"electronic":[34,137],"properties":[35,138],"such":[36],"as":[37,66],"HOMO":[38],"LUMO":[40],"energies,":[41],"chemical":[42],"potential,":[43],"Fermi":[44],"energy,":[45],"work":[47],"function":[48],"have":[49,139],"been":[50,140],"explored.":[51],"calculations":[53],"consequences":[54],"three":[55],"possible":[56],"configuration":[57,70],"octopamine@B":[59],"nanohybrid":[63],"offering":[64],"configuration-(a)":[65],"most":[68],"favourable":[69],"energy":[74,113,135],"value":[75],"-33.52":[77],"kcal/mol.":[78],"natural":[80],"bond":[81],"orbital":[82],"(NBO)":[83],"assessment":[84],"revealed":[85],"a":[86],"charge":[87,104],"transfer":[88,105],"0.382":[90],"|":[91,93],"e":[92],"from":[94,107],"to":[96,109],"nanocage,":[101],"indicating":[102],"direction":[106],"drug":[108],"cage.":[110],"Also,":[111],"gap":[114],"considered":[116],"shows":[118],"reduction":[119],"by":[120],"14%":[121],"upon":[122],"interaction":[123],"neurotransmitter.":[126],"influence":[128],"aqueous":[130],"medium":[131],"on":[132],"also":[141],"considered.":[142]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-09-29T14:09:16.559479","created_date":"2025-12-11T00:00:00"}
