Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W1996464225', 'doi': 'https://doi.org/10.1007/s00894-008-0425-6', 'title': 'First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue', 'display_name': 'First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue', 'publication_year': 2008, 'publication_date': '2008-12-11', 'ids': {'openalex': 'https://openalex.org/W1996464225', 'doi': 'https://doi.org/10.1007/s00894-008-0425-6', 'mag': '1996464225', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/19082850'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1007/s00894-008-0425-6', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S113170167', 'display_name': 'Journal of Molecular Modeling', 'issn_l': '0948-5023', 'issn': ['0948-5023', '1610-2940'], '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/P4310319965', 'https://openalex.org/P4310319900'], 'host_organization_lineage_names': ['Springer Nature', 'Springer Science+Business Media'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref', 'pubmed'], 'open_access': {'is_oa': False, 'oa_status': 'closed', 'oa_url': None, 'any_repository_has_fulltext': False}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5019539621', 'display_name': 'Jacek C. Wojdeł', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I71999127', 'display_name': 'Universitat de Barcelona', 'ror': 'https://ror.org/021018s57', 'country_code': 'ES', 'type': 'education', 'lineage': ['https://openalex.org/I71999127']}], 'countries': ['ES'], 'is_corresponding': True, 'raw_author_name': 'Jacek C. Wojdeł', 'raw_affiliation_strings': ['Universitat\xa0 de Barcelona'], 'affiliations': [{'raw_affiliation_string': 'Universitat\xa0 de Barcelona', 'institution_ids': ['https://openalex.org/I71999127']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': ['https://openalex.org/A5019539621'], 'corresponding_institution_ids': ['https://openalex.org/I71999127'], 'apc_list': {'value': 2890, 'currency': 'EUR', 'value_usd': 3690, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 0.471, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 23, 'citation_normalized_percentile': {'value': 0.749168, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 89, 'max': 90}, 'biblio': {'volume': '15', 'issue': '6', 'first_page': '567', 'last_page': '572'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T12557', 'display_name': 'Inorganic Chemistry and Materials', 'score': 0.999, 'subfield': {'id': 'https://openalex.org/subfields/1604', 'display_name': 'Inorganic 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/T12557', 'display_name': 'Inorganic Chemistry and Materials', 'score': 0.999, 'subfield': {'id': 'https://openalex.org/subfields/1604', 'display_name': 'Inorganic 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/T10275', 'display_name': '2D Materials and Applications', 'score': 0.9984, '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': 0.9983, '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'}}], 'keywords': [{'id': 'https://openalex.org/keywords/prussian-blue', 'display_name': 'Prussian blue', 'score': 0.9864293}], 'concepts': [{'id': 'https://openalex.org/C2779064266', 'wikidata': 'https://www.wikidata.org/wiki/Q421894', 'display_name': 'Prussian blue', 'level': 4, 'score': 0.9864293}, {'id': 'https://openalex.org/C86025842', 'wikidata': 'https://www.wikidata.org/wiki/Q5358432', 'display_name': 'Electronic structure', 'level': 2, 'score': 0.610064}, {'id': 'https://openalex.org/C168900304', 'wikidata': 'https://www.wikidata.org/wiki/Q171407', 'display_name': 'Valence (chemistry)', 'level': 2, 'score': 0.56664085}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.52046037}, {'id': 'https://openalex.org/C159467904', 'wikidata': 'https://www.wikidata.org/wiki/Q2001702', 'display_name': 'Chemical physics', 'level': 1, 'score': 0.5089743}, {'id': 'https://openalex.org/C181966813', 'wikidata': 'https://www.wikidata.org/wiki/Q806352', 'display_name': 'Band gap', 'level': 2, 'score': 0.47711185}, {'id': 'https://openalex.org/C192562407', 'wikidata': 'https://www.wikidata.org/wiki/Q228736', 'display_name': 'Materials science', 'level': 0, 'score': 0.47604156}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.42278713}, {'id': 'https://openalex.org/C103272658', 'wikidata': 'https://www.wikidata.org/wiki/Q528769', 'display_name': 'Valence band', 'level': 3, 'score': 0.4199325}, {'id': 'https://openalex.org/C171250308', 'wikidata': 'https://www.wikidata.org/wiki/Q11468', 'display_name': 'Nanotechnology', 'level': 1, 'score': 0.37694672}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.32813236}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.3240503}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.22229907}, {'id': 'https://openalex.org/C49040817', 'wikidata': 'https://www.wikidata.org/wiki/Q193091', 'display_name': 'Optoelectronics', 'level': 1, 'score': 0.14896587}, {'id': 'https://openalex.org/C17525397', 'wikidata': 'https://www.wikidata.org/wiki/Q176140', 'display_name': 'Electrode', 'level': 2, 'score': 0.097067}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.09192276}, {'id': 'https://openalex.org/C52859227', 'wikidata': 'https://www.wikidata.org/wiki/Q7877', 'display_name': 'Electrochemistry', 'level': 3, 'score': 0.0}], 'mesh': [{'descriptor_ui': 'D005295', 'descriptor_name': 'Ferrocyanides', 'qualifier_ui': 'Q000737', 'qualifier_name': 'chemistry', 'is_major_topic': True}, {'descriptor_ui': 'D008958', 'descriptor_name': 'Models, Molecular', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': True}, {'descriptor_ui': 'D014867', 'descriptor_name': 'Water', 'qualifier_ui': 'Q000737', 'qualifier_name': 'chemistry', 'is_major_topic': True}, {'descriptor_ui': 'D003198', 'descriptor_name': 'Computer Simulation', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D003460', 'descriptor_name': 'Crystallization', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D004583', 'descriptor_name': 'Electrons', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D005295', 'descriptor_name': 'Ferrocyanides', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D015394', 'descriptor_name': 'Molecular Structure', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D014867', 'descriptor_name': 'Water', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1007/s00894-008-0425-6', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S113170167', 'display_name': 'Journal of Molecular Modeling', 'issn_l': '0948-5023', 'issn': ['0948-5023', '1610-2940'], '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/P4310319965', 'https://openalex.org/P4310319900'], 'host_organization_lineage_names': ['Springer Nature', 'Springer Science+Business Media'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/19082850', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306525036', 'display_name': 'PubMed', 'issn_l': None, 'issn': None, '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': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [{'score': 0.79, 'id': 'https://metadata.un.org/sdg/6', 'display_name': 'Clean water and sanitation'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 43, 'referenced_works': ['https://openalex.org/W1597773817', 'https://openalex.org/W1912800395', 'https://openalex.org/W1964337270', 'https://openalex.org/W1970127494', 'https://openalex.org/W1972218215', 'https://openalex.org/W1972388128', 'https://openalex.org/W1972947510', 'https://openalex.org/W1977700257', 'https://openalex.org/W1979544533', 'https://openalex.org/W1986164181', 'https://openalex.org/W1986731219', 'https://openalex.org/W1991628424', 'https://openalex.org/W1994912095', 'https://openalex.org/W1998866028', 'https://openalex.org/W2003869165', 'https://openalex.org/W2012777271', 'https://openalex.org/W2013599293', 'https://openalex.org/W2015096736', 'https://openalex.org/W2020402941', 'https://openalex.org/W2021467024', 'https://openalex.org/W2022085321', 'https://openalex.org/W2022352005', 'https://openalex.org/W2022404130', 'https://openalex.org/W2029939850', 'https://openalex.org/W2033665710', 'https://openalex.org/W2036113194', 'https://openalex.org/W2045262373', 'https://openalex.org/W2051151940', 'https://openalex.org/W2051357923', 'https://openalex.org/W2067715706', 'https://openalex.org/W2080544061', 'https://openalex.org/W2082239607', 'https://openalex.org/W2083222334', 'https://openalex.org/W2089637944', 'https://openalex.org/W2106477183', 'https://openalex.org/W2157058142', 'https://openalex.org/W2497007159', 'https://openalex.org/W2949955184', 'https://openalex.org/W3104033856', 'https://openalex.org/W3206606417', 'https://openalex.org/W4243084627', 'https://openalex.org/W4285719527', 'https://openalex.org/W4388166534'], 'related_works': ['https://openalex.org/W3011543101', 'https://openalex.org/W2990659324', 'https://openalex.org/W2555402642', 'https://openalex.org/W2467281102', 'https://openalex.org/W2388172558', 'https://openalex.org/W2131194343', 'https://openalex.org/W2105416984', 'https://openalex.org/W1977013092', 'https://openalex.org/W1549594779', 'https://openalex.org/W1535866828'], 'abstract_inverted_index': None, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W1996464225', 'counts_by_year': [{'year': 2024, 'cited_by_count': 3}, {'year': 2023, 'cited_by_count': 1}, {'year': 2021, 'cited_by_count': 5}, {'year': 2020, 'cited_by_count': 2}, {'year': 2019, 'cited_by_count': 3}, {'year': 2018, 'cited_by_count': 2}, {'year': 2016, 'cited_by_count': 2}, {'year': 2012, 'cited_by_count': 1}], 'updated_date': '2024-12-15T16:08:51.440601', 'created_date': '2016-06-24'}