Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2080749058', 'doi': 'https://doi.org/10.1002/(sici)1097-461x(2000)78:4<281::aid-qua10>3.0.co;2-p', 'title': 'Ab initio study of ice catalyzation of HOCl + HCl reaction', 'display_name': 'Ab initio study of ice catalyzation of HOCl + HCl reaction', 'publication_year': 2000, 'publication_date': '2000-01-01', 'ids': {'openalex': 'https://openalex.org/W2080749058', 'doi': 'https://doi.org/10.1002/(sici)1097-461x(2000)78:4<281::aid-qua10>3.0.co;2-p', 'mag': '2080749058'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/(sici)1097-461x(2000)78:4<281::aid-qua10>3.0.co;2-p', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S167203149', 'display_name': 'International Journal of Quantum Chemistry', 'issn_l': '0020-7608', 'issn': ['0020-7608', '1097-461X'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], '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/A5082157709', 'display_name': 'Yufang Zhou', 'orcid': 'https://orcid.org/0000-0001-8975-5183'}, 'institutions': [{'id': 'https://openalex.org/I154099455', 'display_name': 'Shandong University', 'ror': 'https://ror.org/0207yh398', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I154099455']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Yu-Fang Zhou', 'raw_affiliation_strings': ["Institute of Theoretical Chemistry, Shandong University, Jinan 250100, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "Institute of Theoretical Chemistry, Shandong University, Jinan 250100, People's Republic of China", 'institution_ids': ['https://openalex.org/I154099455']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5055616745', 'display_name': 'Chengbu Liu', 'orcid': 'https://orcid.org/0000-0002-1819-3053'}, 'institutions': [{'id': 'https://openalex.org/I154099455', 'display_name': 'Shandong University', 'ror': 'https://ror.org/0207yh398', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I154099455']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Cheng-Bu Liu', 'raw_affiliation_strings': ["Institute of Theoretical Chemistry, Shandong University, Jinan 250100, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "Institute of Theoretical Chemistry, Shandong University, Jinan 250100, People's Republic of China", 'institution_ids': ['https://openalex.org/I154099455']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 4330, 'currency': 'USD', 'value_usd': 4330, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 0.759, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 5, 'citation_normalized_percentile': {'value': 0.510669, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 74, 'max': 75}, 'biblio': {'volume': '78', 'issue': '4', 'first_page': '281', 'last_page': '284'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11320', 'display_name': 'Stratospheric Chemistry and Climate Change Impacts', 'score': 0.9986, 'subfield': {'id': 'https://openalex.org/subfields/1902', 'display_name': 'Atmospheric Science'}, 'field': {'id': 'https://openalex.org/fields/19', 'display_name': 'Earth and Planetary Sciences'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T11320', 'display_name': 'Stratospheric Chemistry and Climate Change Impacts', 'score': 0.9986, 'subfield': {'id': 'https://openalex.org/subfields/1902', 'display_name': 'Atmospheric Science'}, 'field': {'id': 'https://openalex.org/fields/19', 'display_name': 'Earth and Planetary Sciences'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10002', 'display_name': 'Advancements in Density Functional Theory', 'score': 0.9911, '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/T10075', 'display_name': 'Atmospheric Aerosols and their Impacts', 'score': 0.9868, 'subfield': {'id': 'https://openalex.org/subfields/1902', 'display_name': 'Atmospheric Science'}, 'field': {'id': 'https://openalex.org/fields/19', 'display_name': 'Earth and Planetary Sciences'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/ab-initio-parametrization', 'display_name': 'Ab Initio Parametrization', 'score': 0.469511}], 'concepts': [{'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.80272746}, {'id': 'https://openalex.org/C2781442258', 'wikidata': 'https://www.wikidata.org/wiki/Q46310', 'display_name': 'Ab initio', 'level': 2, 'score': 0.7843776}, {'id': 'https://openalex.org/C65024703', 'wikidata': 'https://www.wikidata.org/wiki/Q373406', 'display_name': 'Reaction mechanism', 'level': 3, 'score': 0.49668175}, {'id': 'https://openalex.org/C161790260', 'wikidata': 'https://www.wikidata.org/wiki/Q82264', 'display_name': 'Catalysis', 'level': 2, 'score': 0.4957162}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.4911141}, {'id': 'https://openalex.org/C97355855', 'wikidata': 'https://www.wikidata.org/wiki/Q11473', 'display_name': 'Thermodynamics', 'level': 1, 'score': 0.40292543}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.35109788}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.111757815}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.09257722}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/(sici)1097-461x(2000)78:4<281::aid-qua10>3.0.co;2-p', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S167203149', 'display_name': 'International Journal of Quantum Chemistry', 'issn_l': '0020-7608', 'issn': ['0020-7608', '1097-461X'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [{'id': 'https://metadata.un.org/sdg/6', 'score': 0.48, 'display_name': 'Clean water and sanitation'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 13, 'referenced_works': ['https://openalex.org/W1966269167', 'https://openalex.org/W1984797322', 'https://openalex.org/W1994839412', 'https://openalex.org/W1997933464', 'https://openalex.org/W2003828025', 'https://openalex.org/W2021855921', 'https://openalex.org/W2055698954', 'https://openalex.org/W2063349272', 'https://openalex.org/W2065894345', 'https://openalex.org/W2073405465', 'https://openalex.org/W2084304371', 'https://openalex.org/W2088162927', 'https://openalex.org/W2092194749'], 'related_works': ['https://openalex.org/W2374466131', 'https://openalex.org/W2058434227', 'https://openalex.org/W2044324006', 'https://openalex.org/W2015945838', 'https://openalex.org/W1994111383', 'https://openalex.org/W1991778621', 'https://openalex.org/W1990209859', 'https://openalex.org/W1985888471', 'https://openalex.org/W1970435430', 'https://openalex.org/W1964384985'], 'abstract_inverted_index': {'Experiments': [0], 'proved': [1], 'that': [2], 'the': [3, 13, 26, 45, 50, 56, 62, 73, 78, 85, 94], 'reaction': [4, 33, 74, 95], 'of': [5, 29, 59, 80, 91], 'HOCl': [6, 30], '+': [7, 31], 'HCl': [8, 32], 'was': [9, 21, 34], 'very': [10], 'slow': [11], 'in': [12], 'gas': [14], 'phase,': [15], 'but': [16], 'on': [17, 93], 'ice': [18, 27, 81, 92], 'surface': [19], 'it': [20], 'rapid.': [22], 'In': [23], 'this': [24], 'work': [25], 'catalysis': [28], 'investigated': [35], 'by': [36], 'using': [37], 'ab': [38], 'initio': [39], 'molecular': [40], 'orbital': [41], 'theory.': [42], 'We': [43], 'applied': [44], 'Hartree–Fock': [46], 'self-consistent': [47], 'field': [48], 'and': [49, 67, 76], 'second-order': [51], 'Møller–Plesset': [52], 'perturbation': [53], 'theory': [54], 'with': [55, 75], 'basis': [57], 'sets': [58], '6-31G*': [60], 'to': [61], 'model': [63], 'system.': [64], 'The': [65], 'complexes': [66], 'transition': [68], 'state': [69], 'were': [70], 'obtained': [71], 'along': [72], 'without': [77], 'presence': [79], 'surface.': [82], 'By': [83], 'comparing': [84], 'results,': [86], 'a': [87], 'possible': [88], 'catalyzation': [89], 'mechanism': [90], 'is': [96], 'proposed.': [97], '©': [98], '2000': [99, 111], 'John': [100], 'Wiley': [101], '&': [102], 'Sons,': [103], 'Inc.': [104], 'Int': [105], 'J': [106], 'Quant': [107], 'Chem': [108], '78:': [109], '281–284,': [110]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2080749058', 'counts_by_year': [], 'updated_date': '2024-09-25T12:39:04.443642', 'created_date': '2016-06-24'}