{"id":"https://openalex.org/W2001960800","doi":"https://doi.org/10.1016/j.cplett.2006.10.078","title":"A DFT study of hydration in neutral and zwitterionic norfloxacin","display_name":"A DFT study of hydration in neutral and zwitterionic norfloxacin","publication_year":2006,"publication_date":"2006-10-25","ids":{"openalex":"https://openalex.org/W2001960800","doi":"https://doi.org/10.1016/j.cplett.2006.10.078","mag":"2001960800"},"language":"en","primary_location":{"id":"doi:10.1016/j.cplett.2006.10.078","doi":"https://doi.org/10.1016/j.cplett.2006.10.078","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cplett.2006.10.078","pdf_url":"https://ars.els-cdn.com/content/image/1-s2.0-S0009261406015818-fx1.jpg","source":{"id":"https://openalex.org/S44567922","display_name":"Chemical Physics Letters","issn_l":"0009-2614","issn":["0009-2614","1873-4448"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-2","vabb-shw"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Letters","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://ars.els-cdn.com/content/image/1-s2.0-S0009261406015818-fx1.jpg","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010481068","display_name":"Graciela Pinto Vitorino","orcid":"https://orcid.org/0000-0001-6393-567X","observed_orcids":["https://orcid.org/0000-0001-6393-567X"]},"institutions":[{"id":"https://openalex.org/I3129709771","display_name":"National University of Patagonia San Juan Bosco","ror":"https://ror.org/022g6pv04","country_code":"AR","type":"education","lineage":["https://openalex.org/I3129709771"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Graciela Pinto Vitorino","raw_affiliation_strings":["Dpto. de Farmacia, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina","Dpto. de Qu\u00edmica, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dpto. de Farmacia, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina","institution_ids":["https://openalex.org/I3129709771"]},{"raw_affiliation_string":"Dpto. de Qu\u00edmica, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina","institution_ids":["https://openalex.org/I3129709771"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108092391","display_name":"Gustavo Daniel Barrera","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I3129709771","display_name":"National University of Patagonia San Juan Bosco","ror":"https://ror.org/022g6pv04","country_code":"AR","type":"education","lineage":["https://openalex.org/I3129709771"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Gustavo D. Barrera","raw_affiliation_strings":["Dpto. de Qu\u00edmica, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dpto. de Qu\u00edmica, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina","institution_ids":["https://openalex.org/I3129709771"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065677425","display_name":"Mar\u00eda Rosa Mazzieri","orcid":"https://orcid.org/0000-0003-2023-9564","observed_orcids":["https://orcid.org/0000-0003-2023-9564"]},"institutions":[{"id":"https://openalex.org/I166401450","display_name":"Universidad Nacional de C\u00f3rdoba","ror":"https://ror.org/056tb7j80","country_code":"AR","type":"education","lineage":["https://openalex.org/I166401450"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Mar\u00eda Rosa Mazzieri","raw_affiliation_strings":["Dpto. Farmacia, FCQ, Universidad Nacional de C\u00f3rdoba, Ciudad Universitaria, (5000), C\u00f3rdoba, Argentina"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dpto. Farmacia, FCQ, Universidad Nacional de C\u00f3rdoba, Ciudad Universitaria, (5000), C\u00f3rdoba, Argentina","institution_ids":["https://openalex.org/I166401450"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075046659","display_name":"Robert C. Binning","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I55464072","display_name":"Universidad Metropolitana","ror":"https://ror.org/037gty358","country_code":"PR","type":"education","lineage":["https://openalex.org/I4210159918","https://openalex.org/I55464072"]}],"countries":["PR"],"is_corresponding":false,"raw_author_name":"R.C. Binning","raw_affiliation_strings":["School of Sciences and Technology, Universidad Metropolitana, P.O. Box 21150, San Juan, PR 00928\u20131150, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Sciences and Technology, Universidad Metropolitana, P.O. Box 21150, San Juan, PR 00928\u20131150, USA","institution_ids":["https://openalex.org/I55464072"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068336755","display_name":"Daniel E. Bacelo","orcid":"https://orcid.org/0000-0002-6520-4835","observed_orcids":["https://orcid.org/0000-0002-6520-4835"]},"institutions":[{"id":"https://openalex.org/I3129709771","display_name":"National University of Patagonia San Juan Bosco","ror":"https://ror.org/022g6pv04","country_code":"AR","type":"education","lineage":["https://openalex.org/I3129709771"]},{"id":"https://openalex.org/I55464072","display_name":"Universidad Metropolitana","ror":"https://ror.org/037gty358","country_code":"PR","type":"education","lineage":["https://openalex.org/I4210159918","https://openalex.org/I55464072"]}],"countries":["AR","PR"],"is_corresponding":true,"raw_author_name":"Daniel E. Bacelo","raw_affiliation_strings":["Dpto. de Qu\u00edmica, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina","School of Sciences and Technology, Universidad Metropolitana, P.O. Box 21150, San Juan, PR 00928\u20131150, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dpto. de Qu\u00edmica, FCN, Universidad Nacional de la Patagonia San Juan Bosco, Km. 4, (9000) Comodoro Rivadavia, Chubut, Argentina","institution_ids":["https://openalex.org/I3129709771"]},{"raw_affiliation_string":"School of Sciences and Technology, Universidad Metropolitana, P.O. Box 21150, San Juan, PR 00928\u20131150, USA","institution_ids":["https://openalex.org/I55464072"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5068336755"],"corresponding_institution_ids":["https://openalex.org/I3129709771","https://openalex.org/I55464072"],"apc_list":{"value":3270,"currency":"USD","value_usd":3270},"apc_paid":null,"fwci":0.429,"has_fulltext":true,"cited_by_count":14,"citation_normalized_percentile":{"value":0.60409371,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"432","issue":"4-6","first_page":"538","last_page":"544"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9560999870300293,"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":0.9560999870300293,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.020400000736117363,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.00570000009611249,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/norfloxacin","display_name":"norfloxacin","score":1.0},{"id":"https://openalex.org/keywords/hydration","display_name":"hydration","score":0.8849999904632568},{"id":"https://openalex.org/keywords/zwitterionic-form","display_name":"zwitterionic form","score":0.7149999737739563},{"id":"https://openalex.org/keywords/fluoroquinolones","display_name":"fluoroquinolones","score":0.8930000066757202},{"id":"https://openalex.org/keywords/solvation-energy","display_name":"solvation energy","score":0.8799999952316284},{"id":"https://openalex.org/keywords/water-complexes","display_name":"water complexes","score":0.7239999771118164},{"id":"https://openalex.org/keywords/polarizable-continuum-model","display_name":"polarizable continuum model","score":0.8769999742507935}],"concepts":[{"id":"https://openalex.org/C2778743342","wikidata":"https://www.wikidata.org/wiki/Q245115","display_name":"Zwitterion","level":3,"score":0.9716480374336243},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9037282466888428},{"id":"https://openalex.org/C2778746504","wikidata":"https://www.wikidata.org/wiki/Q417897","display_name":"Norfloxacin","level":4,"score":0.8003976345062256},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.698571503162384},{"id":"https://openalex.org/C2776122248","wikidata":"https://www.wikidata.org/wiki/Q3510715","display_name":"Polarizable continuum model","level":4,"score":0.6298125982284546},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6294078826904297},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5275130867958069},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4898638427257538},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4498141407966614},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11474144458770752},{"id":"https://openalex.org/C501593827","wikidata":"https://www.wikidata.org/wiki/Q12187","display_name":"Antibiotics","level":2,"score":0.09209129214286804},{"id":"https://openalex.org/C2778512257","wikidata":"https://www.wikidata.org/wiki/Q256602","display_name":"Ciprofloxacin","level":3,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.cplett.2006.10.078","doi":"https://doi.org/10.1016/j.cplett.2006.10.078","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cplett.2006.10.078","pdf_url":"https://ars.els-cdn.com/content/image/1-s2.0-S0009261406015818-fx1.jpg","source":{"id":"https://openalex.org/S44567922","display_name":"Chemical Physics Letters","issn_l":"0009-2614","issn":["0009-2614","1873-4448"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-2","vabb-shw"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Letters","raw_type":"journal-article"},{"id":"pmh:oai:ri.conicet.gov.ar:11336/102549","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/11336/102549","pdf_url":null,"source":{"id":"https://openalex.org/S4306402455","display_name":"CONICET Digital (CONICET)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210148385","host_organization_name":"Biomedicine Research Institute of Buenos Aires - CONICET - Partner Institute of the Max Planck Society","host_organization_lineage":["https://openalex.org/I4210148385"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1016/j.cplett.2006.10.078","doi":"https://doi.org/10.1016/j.cplett.2006.10.078","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cplett.2006.10.078","pdf_url":"https://ars.els-cdn.com/content/image/1-s2.0-S0009261406015818-fx1.jpg","source":{"id":"https://openalex.org/S44567922","display_name":"Chemical Physics Letters","issn_l":"0009-2614","issn":["0009-2614","1873-4448"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-2","vabb-shw"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Physics Letters","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.47999998927116394},{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.41999998688697815}],"study_designs":[],"awards":[{"id":"https://openalex.org/G7378882120","display_name":null,"funder_award_id":"CONICET","funder_id":"https://openalex.org/F4320334832","funder_display_name":"Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica"}],"funders":[{"id":"https://openalex.org/F4320321594","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59"},{"id":"https://openalex.org/F4320334832","display_name":"Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica","ror":"https://ror.org/03stxzb56"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2001960800.pdf","grobid_xml":"https://content.openalex.org/works/W2001960800.grobid-xml"},"referenced_works_count":18,"referenced_works":["https://openalex.org/W1509345248","https://openalex.org/W1524720556","https://openalex.org/W1965625101","https://openalex.org/W1972403974","https://openalex.org/W1997151511","https://openalex.org/W2023301146","https://openalex.org/W2026553441","https://openalex.org/W2038083805","https://openalex.org/W2043454078","https://openalex.org/W2045063489","https://openalex.org/W2052467184","https://openalex.org/W2053928185","https://openalex.org/W2054055183","https://openalex.org/W2066635884","https://openalex.org/W2077541768","https://openalex.org/W2089497041","https://openalex.org/W2124378557","https://openalex.org/W2163957087"],"related_works":["https://openalex.org/W1967211672","https://openalex.org/W1991314465","https://openalex.org/W1990100375","https://openalex.org/W2009066117","https://openalex.org/W4281748313","https://openalex.org/W1973362688","https://openalex.org/W2070280917","https://openalex.org/W2165583123","https://openalex.org/W2065982283","https://openalex.org/W2327680584"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2025-10-10T00:00:00"}
