Publication Information

{'id': 'https://openalex.org/W2363590487', 'doi': None, 'title': 'A Study on the Mechanism and Rate Constant of the Reaction Br+H_2O Using Density Functional Theory', 'display_name': 'A Study on the Mechanism and Rate Constant of the Reaction Br+H_2O Using Density Functional Theory', 'publication_year': 2004, 'publication_date': '2004-01-01', 'ids': {'openalex': 'https://openalex.org/W2363590487', 'mag': '2363590487'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://en.cnki.com.cn/Article_en/CJFDTOTAL-GXJB200402014.htm', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S2764366967', 'display_name': 'Journal of Gansu Education College', 'issn_l': None, 'issn': None, 'is_oa': False, 'is_in_doaj': False, 'is_core': False, 'host_organization': None, 'host_organization_name': None, 'host_organization_lineage': [], 'host_organization_lineage_names': [], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': [], '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/A5100614785', 'display_name': 'Lingling Liu', 'orcid': 'https://orcid.org/0000-0001-5724-0564'}, 'institutions': [], 'countries': [], 'is_corresponding': True, 'raw_author_name': 'Liu Ling-ling', 'raw_affiliation_strings': ['~1, DAI Guo-liang~2, WANG Yong-cheng~2, GENG Zhi-yuan~2'], 'affiliations': [{'raw_affiliation_string': '~1, DAI Guo-liang~2, WANG Yong-cheng~2, GENG Zhi-yuan~2', 'institution_ids': []}]}], 'institution_assertions': [], 'countries_distinct_count': 0, 'institutions_distinct_count': 0, 'corresponding_author_ids': ['https://openalex.org/A5100614785'], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': 0.0, 'has_fulltext': False, 'cited_by_count': 0, 'citation_normalized_percentile': {'value': 0.0, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 0, 'max': 61}, 'biblio': {'volume': None, 'issue': None, 'first_page': None, 'last_page': None}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T12120', 'display_name': 'Air Quality Monitoring and Forecasting', 'score': 0.7807, 'subfield': {'id': 'https://openalex.org/subfields/2305', 'display_name': 'Environmental Engineering'}, 'field': {'id': 'https://openalex.org/fields/23', 'display_name': 'Environmental Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T12120', 'display_name': 'Air Quality Monitoring and Forecasting', 'score': 0.7807, 'subfield': {'id': 'https://openalex.org/subfields/2305', 'display_name': 'Environmental Engineering'}, 'field': {'id': 'https://openalex.org/fields/23', 'display_name': 'Environmental Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/transition-state-theory', 'display_name': 'Transition state theory', 'score': 0.75324583}, {'id': 'https://openalex.org/keywords/reaction-coordinate', 'display_name': 'Reaction coordinate', 'score': 0.62512887}, {'id': 'https://openalex.org/keywords/transition-state', 'display_name': 'Transition state', 'score': 0.6214397}], 'concepts': [{'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.7566908}, {'id': 'https://openalex.org/C57476982', 'wikidata': 'https://www.wikidata.org/wiki/Q582857', 'display_name': 'Transition state theory', 'level': 4, 'score': 0.75324583}, {'id': 'https://openalex.org/C93391505', 'wikidata': 'https://www.wikidata.org/wiki/Q658700', 'display_name': 'Reaction rate constant', 'level': 3, 'score': 0.73190075}, {'id': 'https://openalex.org/C18553476', 'wikidata': 'https://www.wikidata.org/wiki/Q1076414', 'display_name': 'Reaction coordinate', 'level': 2, 'score': 0.62512887}, {'id': 'https://openalex.org/C89031862', 'wikidata': 'https://www.wikidata.org/wiki/Q906964', 'display_name': 'Transition state', 'level': 3, 'score': 0.6214397}, {'id': 'https://openalex.org/C163716315', 'wikidata': 'https://www.wikidata.org/wiki/Q901177', 'display_name': 'Gaussian', 'level': 2, 'score': 0.602732}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.5949296}, {'id': 'https://openalex.org/C65024703', 'wikidata': 'https://www.wikidata.org/wiki/Q373406', 'display_name': 'Reaction mechanism', 'level': 3, 'score': 0.5764826}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.54103494}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.5040466}, {'id': 'https://openalex.org/C97355855', 'wikidata': 'https://www.wikidata.org/wiki/Q11473', 'display_name': 'Thermodynamics', 'level': 1, 'score': 0.49258476}, {'id': 'https://openalex.org/C14036430', 'wikidata': 'https://www.wikidata.org/wiki/Q3736076', 'display_name': 'Function (biology)', 'level': 2, 'score': 0.4536386}, {'id': 'https://openalex.org/C148898269', 'wikidata': 'https://www.wikidata.org/wiki/Q1108792', 'display_name': 'Kinetics', 'level': 2, 'score': 0.23966393}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.21446705}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.14538613}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.11659789}, {'id': 'https://openalex.org/C161790260', 'wikidata': 'https://www.wikidata.org/wiki/Q82264', 'display_name': 'Catalysis', 'level': 2, 'score': 0.09601441}, {'id': 'https://openalex.org/C78458016', 'wikidata': 'https://www.wikidata.org/wiki/Q840400', 'display_name': 'Evolutionary biology', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C86803240', 'wikidata': 'https://www.wikidata.org/wiki/Q420', 'display_name': 'Biology', 'level': 0, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://en.cnki.com.cn/Article_en/CJFDTOTAL-GXJB200402014.htm', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S2764366967', 'display_name': 'Journal of Gansu Education College', 'issn_l': None, 'issn': None, 'is_oa': False, 'is_in_doaj': False, 'is_core': False, 'host_organization': None, 'host_organization_name': None, 'host_organization_lineage': [], 'host_organization_lineage_names': [], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 0, 'referenced_works': [], 'related_works': ['https://openalex.org/W2994834709', 'https://openalex.org/W2952076117', 'https://openalex.org/W2915641067', 'https://openalex.org/W2593199884', 'https://openalex.org/W2591722992', 'https://openalex.org/W2515798022', 'https://openalex.org/W2314326594', 'https://openalex.org/W2314324059', 'https://openalex.org/W2099879567', 'https://openalex.org/W2091794034', 'https://openalex.org/W2057029689', 'https://openalex.org/W2028213791', 'https://openalex.org/W2021797775', 'https://openalex.org/W1991446754', 'https://openalex.org/W1974750657', 'https://openalex.org/W1972023396', 'https://openalex.org/W1967572652', 'https://openalex.org/W1657589180', 'https://openalex.org/W1614704167', 'https://openalex.org/W1530705750'], 'abstract_inverted_index': {'The': [0, 14, 50], 'Reaction': [1], 'of': [2, 59, 62], 'Br+H_2O': [3], 'has': [4], 'been': [5, 75], 'studied': [6], 'by': [7, 40, 77], 'using': [8], 'the': [9, 17, 19, 21, 25, 31, 35, 41, 45, 57, 60, 66], 'Density': [10], 'Function': [11], 'Theory': [12, 81], '(DFT).': [13], 'geometries': [15], 'for': [16], 'reactants,': [18], 'intermediates,': [20], 'transition': [22, 36], 'states': [23, 37], 'and': [24, 44], 'products': [26], 'were': [27], 'completely': [28], 'optimized': [29], 'at': [30], 'B3LYP/6-311G~(**)': [32], 'levels.': [33], 'All': [34], 'are': [38, 54], 'verified': [39], 'vibration': [42], 'analysis': [43], 'internals': [46], 'reaction': [47, 52], 'coordinate': [48], 'calculations.': [49], 'whole': [51], 'paths': [53], 'obtained.': [55], 'On': [56], 'basis': [58], 'result': [61], 'Gaussian': [63], '98': [64], 'output,': [65], 'rate': [67], 'constants': [68], 'from': [69], '258.15': [70], 'K': [71], 'to': [72], '338.15K': [73], 'have': [74], 'calculated': [76], 'Conventional': [78], 'Translational': [79], 'State': [80], '(': [82], 'CTST': [83], ')': [84], '.': [85]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2363590487', 'counts_by_year': [], 'updated_date': '2024-12-10T16:50:02.342384', 'created_date': '2016-06-24'}