Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2041041109', 'doi': 'https://doi.org/10.1016/s0009-2614(00)00166-4', 'title': 'Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches', 'display_name': 'Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches', 'publication_year': 2000, 'publication_date': '2000-03-01', 'ids': {'openalex': 'https://openalex.org/W2041041109', 'doi': 'https://doi.org/10.1016/s0009-2614(00)00166-4', 'mag': '2041041109'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1016/s0009-2614(00)00166-4', 'pdf_url': None, '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, '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': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref'], '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/A5039957602', 'display_name': 'Tomohisa Soda', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'T. Soda', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5080790812', 'display_name': 'Yasutaka Kitagawa', 'orcid': 'https://orcid.org/0000-0002-6583-7026'}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Y. Kitagawa', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5091325492', 'display_name': 'Taku Onishi', 'orcid': 'https://orcid.org/0000-0002-3860-848X'}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'T. Onishi', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5056515301', 'display_name': 'Yu Takano', 'orcid': 'https://orcid.org/0000-0002-4165-8672'}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Y. Takano', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5048994262', 'display_name': 'Yasuteru Shigeta', 'orcid': 'https://orcid.org/0000-0002-3219-6007'}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Y. Shigeta', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5023741236', 'display_name': 'Hidemi Nagao', 'orcid': 'https://orcid.org/0000-0001-9630-7602'}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'H. Nagao', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5083776775', 'display_name': 'Yasunori Yoshioka', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Y. Yoshioka', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5026241741', 'display_name': 'K. Yamaguchi', 'orcid': 'https://orcid.org/0000-0002-4411-7425'}, 'institutions': [{'id': 'https://openalex.org/I98285908', 'display_name': 'Osaka University', 'ror': 'https://ror.org/035t8zc32', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I98285908']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'K. Yamaguchi', 'raw_affiliation_strings': ['Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Graduate School of Science , Osaka University , Toyonaka, Osaka, 560 0043, Japan', 'institution_ids': ['https://openalex.org/I98285908']}]}], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 3340, 'currency': 'USD', 'value_usd': 3340, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 9.347, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 686, 'citation_normalized_percentile': {'value': 0.999805, 'is_in_top_1_percent': True, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 99, 'max': 100}, 'biblio': {'volume': '319', 'issue': '3-4', 'first_page': '223', 'last_page': '230'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10612', 'display_name': 'Molecular Magnetism and Spintronics', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/2504', 'display_name': 'Electronic, Optical and Magnetic Materials'}, '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/T10612', 'display_name': 'Molecular Magnetism and Spintronics', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/2504', 'display_name': 'Electronic, Optical and Magnetic Materials'}, '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/T11279', 'display_name': 'Lanthanide Luminescence in Biomedical Applications', 'score': 0.9992, '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/T12381', 'display_name': 'Electron Spin Resonance in Biomolecular Studies', 'score': 0.9992, 'subfield': {'id': 'https://openalex.org/subfields/1304', 'display_name': 'Biophysics'}, 'field': {'id': 'https://openalex.org/fields/13', 'display_name': 'Biochemistry, Genetics and Molecular Biology'}, 'domain': {'id': 'https://openalex.org/domains/1', 'display_name': 'Life Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/superexchange', 'display_name': 'Superexchange', 'score': 0.6777638}, {'id': 'https://openalex.org/keywords/high-spin-transition-metal-complexes', 'display_name': 'High-Spin Transition Metal Complexes', 'score': 0.531635}], 'concepts': [{'id': 'https://openalex.org/C2781442258', 'wikidata': 'https://www.wikidata.org/wiki/Q46310', 'display_name': 'Ab initio', 'level': 2, 'score': 0.67958504}, {'id': 'https://openalex.org/C14179194', 'wikidata': 'https://www.wikidata.org/wiki/Q2367257', 'display_name': 'Superexchange', 'level': 3, 'score': 0.6777638}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.59139234}, {'id': 'https://openalex.org/C189394030', 'wikidata': 'https://www.wikidata.org/wiki/Q53860', 'display_name': 'Atomic orbital', 'level': 3, 'score': 0.49931073}, {'id': 'https://openalex.org/C22693506', 'wikidata': 'https://www.wikidata.org/wiki/Q3075290', 'display_name': 'Hybrid functional', 'level': 3, 'score': 0.4948234}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.48106098}, {'id': 'https://openalex.org/C42704618', 'wikidata': 'https://www.wikidata.org/wiki/Q910917', 'display_name': 'Spin (aerodynamics)', 'level': 2, 'score': 0.47241607}, {'id': 'https://openalex.org/C2779886137', 'wikidata': 'https://www.wikidata.org/wiki/Q21030012', 'display_name': 'Symmetry (geometry)', 'level': 2, 'score': 0.43204865}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.42953968}, {'id': 'https://openalex.org/C183971685', 'wikidata': 'https://www.wikidata.org/wiki/Q547605', 'display_name': 'Ab initio quantum chemistry methods', 'level': 3, 'score': 0.42682034}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.37461776}, {'id': 'https://openalex.org/C41999313', 'wikidata': 'https://www.wikidata.org/wiki/Q489328', 'display_name': 'Molecular physics', 'level': 1, 'score': 0.3546638}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.2690288}, {'id': 'https://openalex.org/C155355069', 'wikidata': 'https://www.wikidata.org/wiki/Q575224', 'display_name': 'Antiferromagnetism', 'level': 2, 'score': 0.17056373}, {'id': 'https://openalex.org/C97355855', 'wikidata': 'https://www.wikidata.org/wiki/Q11473', 'display_name': 'Thermodynamics', 'level': 1, 'score': 0.12877336}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.11958963}, {'id': 'https://openalex.org/C2524010', 'wikidata': 'https://www.wikidata.org/wiki/Q8087', 'display_name': 'Geometry', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C147120987', 'wikidata': 'https://www.wikidata.org/wiki/Q2225', 'display_name': 'Electron', 'level': 2, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1016/s0009-2614(00)00166-4', 'pdf_url': None, '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, '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': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [], 'grants': [{'funder': 'https://openalex.org/F4320320912', 'funder_display_name': 'Ministry of Education, Culture, Sports, Science and Technology', 'award_id': None}], 'datasets': [], 'versions': [], 'referenced_works_count': 32, 'referenced_works': ['https://openalex.org/W1505697113', 'https://openalex.org/W1602639107', 'https://openalex.org/W1964745317', 'https://openalex.org/W1966551387', 'https://openalex.org/W1983415643', 'https://openalex.org/W1999304304', 'https://openalex.org/W2007355119', 'https://openalex.org/W2008537738', 'https://openalex.org/W2012425313', 'https://openalex.org/W2017718141', 'https://openalex.org/W2021744701', 'https://openalex.org/W2026673235', 'https://openalex.org/W2032856942', 'https://openalex.org/W2038189735', 'https://openalex.org/W2045462952', 'https://openalex.org/W2045952721', 'https://openalex.org/W2053632078', 'https://openalex.org/W2059539984', 'https://openalex.org/W2060526159', 'https://openalex.org/W2061155435', 'https://openalex.org/W2061992058', 'https://openalex.org/W2065547151', 'https://openalex.org/W2069669511', 'https://openalex.org/W2079375920', 'https://openalex.org/W2079751966', 'https://openalex.org/W2086792319', 'https://openalex.org/W2095253533', 'https://openalex.org/W2115611983', 'https://openalex.org/W2160916339', 'https://openalex.org/W24870503', 'https://openalex.org/W2494179619', 'https://openalex.org/W2951942971'], 'related_works': ['https://openalex.org/W800251536', 'https://openalex.org/W4287877216', 'https://openalex.org/W2595508481', 'https://openalex.org/W2544705135', 'https://openalex.org/W240981405', 'https://openalex.org/W2071676860', 'https://openalex.org/W2065301963', 'https://openalex.org/W2063391978', 'https://openalex.org/W2025274054', 'https://openalex.org/W1995432846'], 'abstract_inverted_index': {'Ab': [0], 'initio': [1], 'calculations': [2], 'of': [3, 18, 43, 55, 66, 81], 'effective': [4, 56], 'exchange': [5, 57], 'interactions': [6, 84], 'between': [7], 'spins': [8], 'are': [9, 47, 77], 'performed': [10], 'for': [11, 74, 79], 'H–H,': [12], 'H–He–H': [13], 'and': [14, 33, 41, 70], 'a': [15], 'simplified': [16], 'model': [17], 'binuclear': [19], 'manganese': [20], 'oxide,': [21], 'Mn2O2,': [22], 'by': [23], 'using': [24], 'the': [25, 67, 82], 'spin-unrestricted': [26], 'Hartree–Fock': [27], '(UHF),': [28], 'spin-polarized': [29], 'density': [30], 'functional': [31], '(DFT)': [32], 'UHF': [34], '+': [35], 'DFT': [36, 69, 72], 'hybrid': [37, 71], 'methods.': [38], 'The': [39, 60], 'scopes': [40], 'limitations': [42], 'these': [44], 'broken-symmetry': [45], 'approaches': [46], 'discussed': [48], 'in': [49, 85], 'relation': [50], 'to': [51], 'several': [52], 'computational': [53], 'schemes': [54], 'integrals': [58], '(Jab).': [59], 'natural': [61], 'orbitals': [62], '(UNO': [63], 'or': [64], 'DNO)': [65], 'UHF,': [68], 'solutions': [73], 'magnetic': [75], 'clusters': [76], 'used': [78], 'interpretation': [80], 'superexchange': [83], 'Mn2O2': [86], 'complexes.': [87]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2041041109', 'counts_by_year': [{'year': 2024, 'cited_by_count': 23}, {'year': 2023, 'cited_by_count': 46}, {'year': 2022, 'cited_by_count': 34}, {'year': 2021, 'cited_by_count': 42}, {'year': 2020, 'cited_by_count': 37}, {'year': 2019, 'cited_by_count': 35}, {'year': 2018, 'cited_by_count': 33}, {'year': 2017, 'cited_by_count': 32}, {'year': 2016, 'cited_by_count': 38}, {'year': 2015, 'cited_by_count': 39}, {'year': 2014, 'cited_by_count': 39}, {'year': 2013, 'cited_by_count': 43}, {'year': 2012, 'cited_by_count': 42}], 'updated_date': '2024-09-09T10:43:37.725233', 'created_date': '2016-06-24'}