{"id":"https://openalex.org/W4283658834","doi":"https://doi.org/10.54565/jphcfum.1090661","title":"Theoretical Analysis of the Reactivity of Carmustine and Lomustine Drugs","display_name":"Theoretical Analysis of the Reactivity of Carmustine and Lomustine Drugs","publication_year":2022,"publication_date":"2022-06-28","ids":{"openalex":"https://openalex.org/W4283658834","doi":"https://doi.org/10.54565/jphcfum.1090661"},"language":"en","primary_location":{"id":"doi:10.54565/jphcfum.1090661","doi":"https://doi.org/10.54565/jphcfum.1090661","is_oa":true,"landing_page_url":"https://doi.org/10.54565/jphcfum.1090661","pdf_url":"https://dergipark.org.tr/en/download/article-file/2321351","source":{"id":"https://openalex.org/S4210176774","display_name":"Journal of Physical Chemistry and Functional Materials","issn_l":"2651-3080","issn":["2651-3080"],"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":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physical Chemistry and Functional Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://dergipark.org.tr/en/download/article-file/2321351","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016344071","display_name":"Rebaz Anwar Omer","orcid":"https://orcid.org/0000-0002-3774-6071","observed_orcids":["https://orcid.org/0000-0002-3774-6071"]},"institutions":[{"id":"https://openalex.org/I4896460","display_name":"Koya University","ror":"https://ror.org/017pq0w72","country_code":"IQ","type":"education","lineage":["https://openalex.org/I4896460"]}],"countries":["IQ"],"is_corresponding":false,"raw_author_name":"Rebaz OMER","raw_affiliation_strings":["koya university","Department of Chemistry, Faculty of Science & Health, Koya University, Koya KOY45, Kurdistan Region -F.R. Iraq"],"raw_orcid":"https://orcid.org/0000-0002-3774-6071","affiliations":[{"raw_affiliation_string":"koya university","institution_ids":["https://openalex.org/I4896460"]},{"raw_affiliation_string":"Department of Chemistry, Faculty of Science & Health, Koya University, Koya KOY45, Kurdistan Region -F.R. Iraq","institution_ids":["https://openalex.org/I4896460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011166910","display_name":"Lana Omer Ahmed","orcid":"https://orcid.org/0000-0003-2181-1972","observed_orcids":["https://orcid.org/0000-0003-2181-1972"]},"institutions":[{"id":"https://openalex.org/I4896460","display_name":"Koya University","ror":"https://ror.org/017pq0w72","country_code":"IQ","type":"education","lineage":["https://openalex.org/I4896460"]}],"countries":["IQ"],"is_corresponding":false,"raw_author_name":"Lana AHMED","raw_affiliation_strings":["koya university","Department of Physics, Faculty of Science & Health, Koya University, Koya KOY45, Kurdistan Region -F.R. Iraq"],"raw_orcid":"https://orcid.org/0000-0003-2181-1972","affiliations":[{"raw_affiliation_string":"koya university","institution_ids":["https://openalex.org/I4896460"]},{"raw_affiliation_string":"Department of Physics, Faculty of Science & Health, Koya University, Koya KOY45, Kurdistan Region -F.R. Iraq","institution_ids":["https://openalex.org/I4896460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007194057","display_name":"\u0130brahim Nazem Qader","orcid":"https://orcid.org/0000-0003-1167-3799","observed_orcids":["https://orcid.org/0000-0003-1167-3799"]},"institutions":[{"id":"https://openalex.org/I3132703562","display_name":"University of Raparin","ror":"https://ror.org/00fs9wb06","country_code":"IQ","type":"education","lineage":["https://openalex.org/I3132703562"]}],"countries":["IQ"],"is_corresponding":false,"raw_author_name":"Ibrahim QADER","raw_affiliation_strings":["Raparin University","Department of Physics, College of Science, University of Raparin, Sulaymaniyah, Iraq"],"raw_orcid":"https://orcid.org/0000-0003-1167-3799","affiliations":[{"raw_affiliation_string":"Raparin University","institution_ids":["https://openalex.org/I3132703562"]},{"raw_affiliation_string":"Department of Physics, College of Science, University of Raparin, Sulaymaniyah, Iraq","institution_ids":["https://openalex.org/I3132703562"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037521814","display_name":"Pelin Kopar\u0131r","orcid":"https://orcid.org/0000-0002-3981-9748","observed_orcids":["https://orcid.org/0000-0002-3981-9748"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Pelin KOPARIR","raw_affiliation_strings":["Institute of Forensics, Fiart, TURKEY","Institute of Forensics, Department of Chemistry, Malatya, Turkey"],"raw_orcid":"https://orcid.org/0000-0002-3981-9748","affiliations":[{"raw_affiliation_string":"Institute of Forensics, Fiart, TURKEY","institution_ids":[]},{"raw_affiliation_string":"Institute of Forensics, Department of Chemistry, Malatya, Turkey","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.8765,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.66792423,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":"5","issue":"1","first_page":"84","last_page":"96"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5590999722480774,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5590999722480774,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.17030000686645508,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12356","display_name":"Bioactive Compounds and Antitumor Agents","score":0.034299999475479126,"subfield":{"id":"https://openalex.org/subfields/3005","display_name":"Toxicology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/carmustine","display_name":"BCNU","score":0.9950000047683716},{"id":"https://openalex.org/keywords/lomustine","display_name":"lomustine","score":1.0},{"id":"https://openalex.org/keywords/nitrosourea","display_name":"nitrosourea","score":0.9139999747276306},{"id":"https://openalex.org/keywords/drug-reactivity","display_name":"drug reactivity","score":0.7620000243186951},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.7289999723434448},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.4129999876022339},{"id":"https://openalex.org/keywords/ionization-potential","display_name":"ionization potential","score":0.699999988079071},{"id":"https://openalex.org/keywords/electron-affinity","display_name":"electron affinity","score":0.8970000147819519},{"id":"https://openalex.org/keywords/chemical-hardness-and-softness","display_name":"chemical hardness and softness","score":0.8240000009536743},{"id":"https://openalex.org/keywords/mulliken-charges","display_name":"Mulliken charges","score":0.847000002861023},{"id":"https://openalex.org/keywords/electrostatic-potential","display_name":"electrostatic potential","score":0.8569999933242798},{"id":"https://openalex.org/keywords/alkylating-agents","display_name":"alkylating agents","score":0.718999981880188},{"id":"https://openalex.org/keywords/brain-tumor-chemotherapy","display_name":"brain tumor chemotherapy","score":0.4300000071525574}],"concepts":[{"id":"https://openalex.org/C2779434656","wikidata":"https://www.wikidata.org/wiki/Q415378","display_name":"Lomustine","level":5,"score":0.9791271686553955},{"id":"https://openalex.org/C2780147359","wikidata":"https://www.wikidata.org/wiki/Q415869","display_name":"Carmustine","level":4,"score":0.9409341216087341},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8325281739234924},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5389204025268555},{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.5200421810150146},{"id":"https://openalex.org/C147192597","wikidata":"https://www.wikidata.org/wiki/Q483769","display_name":"Ionization energy","level":4,"score":0.4595443606376648},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4388946294784546},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.2199476957321167},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1854132115840912},{"id":"https://openalex.org/C141071460","wikidata":"https://www.wikidata.org/wiki/Q40821","display_name":"Surgery","level":1,"score":0.06459081172943115},{"id":"https://openalex.org/C2776694085","wikidata":"https://www.wikidata.org/wiki/Q974135","display_name":"Chemotherapy","level":2,"score":0.05780646204948425},{"id":"https://openalex.org/C2776755627","wikidata":"https://www.wikidata.org/wiki/Q408524","display_name":"Cyclophosphamide","level":3,"score":0.0},{"id":"https://openalex.org/C2779429289","wikidata":"https://www.wikidata.org/wiki/Q408977","display_name":"Vincristine","level":4,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.0},{"id":"https://openalex.org/C2778119113","wikidata":"https://www.wikidata.org/wiki/Q418817","display_name":"Etoposide","level":3,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.54565/jphcfum.1090661","doi":"https://doi.org/10.54565/jphcfum.1090661","is_oa":true,"landing_page_url":"https://doi.org/10.54565/jphcfum.1090661","pdf_url":"https://dergipark.org.tr/en/download/article-file/2321351","source":{"id":"https://openalex.org/S4210176774","display_name":"Journal of Physical Chemistry and Functional Materials","issn_l":"2651-3080","issn":["2651-3080"],"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":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physical Chemistry and Functional Materials","raw_type":"journal-article"},{"id":"pmh:oai:dergipark.org.tr:article/1090661","doi":null,"is_oa":true,"landing_page_url":"https://dergipark.org.tr/tr/pub/jphcfum/issue/71229/1090661","pdf_url":"https://dergipark.org.tr/tr/pub/jphcfum/issue/71229/1090661","source":{"id":"https://openalex.org/S4306401840","display_name":"DergiPark (Istanbul University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67581229","host_organization_name":"Istanbul University","host_organization_lineage":["https://openalex.org/I67581229"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Physical Chemistry and Functional Materials","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.54565/jphcfum.1090661","doi":"https://doi.org/10.54565/jphcfum.1090661","is_oa":true,"landing_page_url":"https://doi.org/10.54565/jphcfum.1090661","pdf_url":"https://dergipark.org.tr/en/download/article-file/2321351","source":{"id":"https://openalex.org/S4210176774","display_name":"Journal of Physical Chemistry and Functional Materials","issn_l":"2651-3080","issn":["2651-3080"],"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":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physical Chemistry and Functional Materials","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4283658834.pdf","grobid_xml":"https://content.openalex.org/works/W4283658834.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W3139017649"],"related_works":["https://openalex.org/W6888835341","https://openalex.org/W2122166512","https://openalex.org/W4410421200","https://openalex.org/W7216069437","https://openalex.org/W1550541328","https://openalex.org/W3104618561","https://openalex.org/W3214652450","https://openalex.org/W2172498150","https://openalex.org/W2921602175","https://openalex.org/W4393969892"],"abstract_inverted_index":{"Carmustine":[0,18],"and":[1,46,63,75,83,111,142,149],"lomustine":[2,23,64,161],"nitrosoureas":[3],"disintegrate":[4],"to":[5,37,123,166],"produce":[6],"reactive":[7,127,164],"intermediates":[8],"that":[9,160],"serve":[10],"as":[11,30,106],"classic":[12],"alkylating":[13],"agents":[14],"in":[15],"the":[16,43,49,59,76,93,100,125,129],"body.":[17],"is":[19,24,53,162],"given":[20],"intravenously,":[21],"while":[22],"administered":[25],"orally.":[26],"They":[27],"both":[28,33],"act":[29],"anti-cancer":[31],"drugs;":[32],"could":[34],"be":[35],"used":[36],"treat":[38],"brain":[39],"tumors.":[40],"To":[41],"know":[42],"correct":[44],"synthesis":[45],"reactivity":[47],"of":[48,61],"molecules,":[50,102],"structural":[51],"analysis":[52],"very":[54],"important.":[55],"This":[56],"research":[57],"indicates":[58],"characterization":[60],"carmustine":[62],"drugs":[65],"by":[66],"quantum":[67],"chemical":[68,140,143],"measurements.":[69],"The":[70],"aforementioned":[71],"compounds":[72],"were":[73,79,114,121,153],"optimized":[74],"bandgap":[77],"energies":[78,120],"calculated":[80,122],"using":[81],"DFT":[82],"HF":[84],"methods":[85],"at":[86],"various":[87],"basis":[88],"sets.":[89],"For":[90,99],"all":[91],"calculations,":[92],"B3LYP/6-311++G":[94],"level":[95],"has":[96],"been":[97],"chosen.":[98],"two":[101],"some":[103],"parameters":[104],"such":[105],"bond":[107,109],"length,":[108],"angle,":[110],"dihedral":[112],"angle":[113],"calculated.":[115],"Also,":[116],"HOMO":[117],"\u2013":[118],"LUMO":[119],"predict":[124],"more":[126,163],"molecule;":[128],"calculations":[130],"included":[131],"ionization":[132],"potential,":[133],"electron":[134],"affinity,":[135],"electronegativity,":[136],"dipole":[137],"moment":[138],"properties,":[139],"hardness,":[141],"softness.":[144],"Moreover,":[145],"electrostatic":[146],"molecular":[147],"potentials":[148],"Mulliken":[150],"atomic":[151],"charges":[152],"also":[154],"described.":[155],"All":[156],"calculation":[157],"results":[158],"showed":[159],"compared":[165],"carmustine.":[167]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":2}],"updated_date":"2026-09-23T05:00:35.095934","created_date":"2022-06-29T00:00:00"}