Publication Information

{'id': 'https://openalex.org/W2165996419', 'doi': 'https://doi.org/10.1002/kin.10180', 'title': 'Quantum chemical/vRRKM study on the thermal decomposition of cyclopentadiene', 'display_name': 'Quantum chemical/vRRKM study on the thermal decomposition of cyclopentadiene', 'publication_year': 2004, 'publication_date': '2004-01-13', 'ids': {'openalex': 'https://openalex.org/W2165996419', 'doi': 'https://doi.org/10.1002/kin.10180', 'mag': '2165996419'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/kin.10180', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S207430280', 'display_name': 'International Journal of Chemical Kinetics', 'issn_l': '0538-8066', 'issn': ['0538-8066', '1097-4601'], '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/A5047749951', 'display_name': 'I. V. Tokmakov', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I150468666', 'display_name': 'Emory University', 'ror': 'https://ror.org/03czfpz43', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I150468666']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'I. V. Tokmakov', 'raw_affiliation_strings': ['Department of Chemistry, Emory University, Atlanta, Georgia 30322'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Emory University, Atlanta, Georgia 30322', 'institution_ids': ['https://openalex.org/I150468666']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5050666730', 'display_name': 'Lyudmila V. Moskaleva', 'orcid': 'https://orcid.org/0000-0003-0168-7126'}, 'institutions': [{'id': 'https://openalex.org/I62916508', 'display_name': 'Technical University of Munich', 'ror': 'https://ror.org/02kkvpp62', 'country_code': 'DE', 'type': 'education', 'lineage': ['https://openalex.org/I62916508']}, {'id': 'https://openalex.org/I150468666', 'display_name': 'Emory University', 'ror': 'https://ror.org/03czfpz43', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I150468666']}], 'countries': ['DE', 'US'], 'is_corresponding': True, 'raw_author_name': 'L. V. Moskaleva', 'raw_affiliation_strings': ['Department of Chemistry, Emory University, Atlanta, Georgia 30322', 'L. V. Moskaleva, Institut für Physikalische und Theoretische Chemie, Technische Universität München, 85747 Garching, Germany', 'M. C. Lin, Department of Chemistry, Emory University, Atlanta, Georgia 30322'], 'affiliations': [{'raw_affiliation_string': 'L. V. Moskaleva, Institut für Physikalische und Theoretische Chemie, Technische Universität München, 85747 Garching, Germany', 'institution_ids': ['https://openalex.org/I62916508']}, {'raw_affiliation_string': 'Department of Chemistry, Emory University, Atlanta, Georgia 30322', 'institution_ids': ['https://openalex.org/I150468666']}, {'raw_affiliation_string': 'M. C. Lin, Department of Chemistry, Emory University, Atlanta, Georgia 30322', 'institution_ids': ['https://openalex.org/I150468666']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5011070034', 'display_name': 'M. C. Lin', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I150468666', 'display_name': 'Emory University', 'ror': 'https://ror.org/03czfpz43', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I150468666']}, {'id': 'https://openalex.org/I62916508', 'display_name': 'Technical University of Munich', 'ror': 'https://ror.org/02kkvpp62', 'country_code': 'DE', 'type': 'education', 'lineage': ['https://openalex.org/I62916508']}], 'countries': ['DE', 'US'], 'is_corresponding': True, 'raw_author_name': 'M. C. Lin', 'raw_affiliation_strings': ['Department of Chemistry, Emory University, Atlanta, Georgia 30322', 'L. V. Moskaleva, Institut für Physikalische und Theoretische Chemie, Technische Universität München, 85747 Garching, Germany', 'M. C. Lin, Department of Chemistry, Emory University, Atlanta, Georgia 30322'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, Emory University, Atlanta, Georgia 30322', 'institution_ids': ['https://openalex.org/I150468666']}, {'raw_affiliation_string': 'M. C. Lin, Department of Chemistry, Emory University, Atlanta, Georgia 30322', 'institution_ids': ['https://openalex.org/I150468666']}, {'raw_affiliation_string': 'L. V. Moskaleva, Institut für Physikalische und Theoretische Chemie, Technische Universität München, 85747 Garching, Germany', 'institution_ids': ['https://openalex.org/I62916508']}]}], 'institution_assertions': [], 'countries_distinct_count': 2, 'institutions_distinct_count': 2, 'corresponding_author_ids': ['https://openalex.org/A5050666730', 'https://openalex.org/A5011070034'], 'corresponding_institution_ids': ['https://openalex.org/I62916508', 'https://openalex.org/I150468666', 'https://openalex.org/I150468666', 'https://openalex.org/I62916508'], 'apc_list': {'value': 3350, 'currency': 'USD', 'value_usd': 3350, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 1.129, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 24, 'citation_normalized_percentile': {'value': 0.901822, 'is_in_top_1_percent': False, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 87, 'max': 88}, 'biblio': {'volume': '36', 'issue': '3', 'first_page': '139', 'last_page': '151'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10002', 'display_name': 'Advanced Chemical Physics Studies', 'score': 0.9997, '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': 0.9997, '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/T11825', 'display_name': 'Catalysis and Oxidation Reactions', 'score': 0.9987, 'subfield': {'id': 'https://openalex.org/subfields/1503', 'display_name': 'Catalysis'}, 'field': {'id': 'https://openalex.org/fields/15', 'display_name': 'Chemical Engineering'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10075', 'display_name': 'Atmospheric chemistry and aerosols', 'score': 0.9978, '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/isodesmic-reaction', 'display_name': 'Isodesmic reaction', 'score': 0.9896829}, {'id': 'https://openalex.org/keywords/cyclopentadiene', 'display_name': 'Cyclopentadiene', 'score': 0.7256948}, {'id': 'https://openalex.org/keywords/bond-dissociation-energy', 'display_name': 'Bond-dissociation energy', 'score': 0.65642107}, {'id': 'https://openalex.org/keywords/rrkm-theory', 'display_name': 'RRKM theory', 'score': 0.4960309}], 'concepts': [{'id': 'https://openalex.org/C144557053', 'wikidata': 'https://www.wikidata.org/wiki/Q498946', 'display_name': 'Isodesmic reaction', 'level': 3, 'score': 0.9896829}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.91614825}, {'id': 'https://openalex.org/C2778176622', 'wikidata': 'https://www.wikidata.org/wiki/Q424390', 'display_name': 'Cyclopentadiene', 'level': 3, 'score': 0.7256948}, {'id': 'https://openalex.org/C62396407', 'wikidata': 'https://www.wikidata.org/wiki/Q863696', 'display_name': 'Bond-dissociation energy', 'level': 3, 'score': 0.65642107}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.6291311}, {'id': 'https://openalex.org/C160434732', 'wikidata': 'https://www.wikidata.org/wiki/Q2611095', 'display_name': 'Thermal decomposition', 'level': 2, 'score': 0.6007178}, {'id': 'https://openalex.org/C147368240', 'wikidata': 'https://www.wikidata.org/wiki/Q721706', 'display_name': 'Standard enthalpy of formation', 'level': 2, 'score': 0.5911462}, {'id': 'https://openalex.org/C3288061', 'wikidata': 'https://www.wikidata.org/wiki/Q161064', 'display_name': 'Enthalpy', 'level': 2, 'score': 0.5432956}, {'id': 'https://openalex.org/C97355855', 'wikidata': 'https://www.wikidata.org/wiki/Q11473', 'display_name': 'Thermodynamics', 'level': 1, 'score': 0.54185987}, {'id': 'https://openalex.org/C93391505', 'wikidata': 'https://www.wikidata.org/wiki/Q658700', 'display_name': 'Reaction rate constant', 'level': 3, 'score': 0.5396869}, {'id': 'https://openalex.org/C102931765', 'wikidata': 'https://www.wikidata.org/wiki/Q189673', 'display_name': 'Dissociation (chemistry)', 'level': 2, 'score': 0.51284605}, {'id': 'https://openalex.org/C35242323', 'wikidata': 'https://www.wikidata.org/wiki/Q900539', 'display_name': 'RRKM theory', 'level': 4, 'score': 0.4960309}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.40467423}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.16387203}, {'id': 'https://openalex.org/C148898269', 'wikidata': 'https://www.wikidata.org/wiki/Q1108792', 'display_name': 'Kinetics', 'level': 2, 'score': 0.11430398}, {'id': 'https://openalex.org/C161790260', 'wikidata': 'https://www.wikidata.org/wiki/Q82264', 'display_name': 'Catalysis', 'level': 2, 'score': 0.073507756}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/kin.10180', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S207430280', 'display_name': 'International Journal of Chemical Kinetics', 'issn_l': '0538-8066', 'issn': ['0538-8066', '1097-4601'], '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/7', 'display_name': 'Affordable and clean energy', 'score': 0.87}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 57, 'referenced_works': ['https://openalex.org/W1507471540', 'https://openalex.org/W1874714014', 'https://openalex.org/W1965358511', 'https://openalex.org/W1967036625', 'https://openalex.org/W1967066099', 'https://openalex.org/W1970629680', 'https://openalex.org/W1970989767', 'https://openalex.org/W1973069831', 'https://openalex.org/W1976828279', 'https://openalex.org/W1980584659', 'https://openalex.org/W1983929668', 'https://openalex.org/W1994047705', 'https://openalex.org/W1998250932', 'https://openalex.org/W1998762629', 'https://openalex.org/W1999736705', 'https://openalex.org/W2004025218', 'https://openalex.org/W2004118125', 'https://openalex.org/W2004328115', 'https://openalex.org/W2006948849', 'https://openalex.org/W2007519454', 'https://openalex.org/W2017279108', 'https://openalex.org/W2018937156', 'https://openalex.org/W2022634582', 'https://openalex.org/W2023271753', 'https://openalex.org/W2023321620', 'https://openalex.org/W2025638233', 'https://openalex.org/W2030340418', 'https://openalex.org/W2031429715', 'https://openalex.org/W2033215495', 'https://openalex.org/W2045192083', 'https://openalex.org/W2045304941', 'https://openalex.org/W2045951474', 'https://openalex.org/W2051731568', 'https://openalex.org/W2055768015', 'https://openalex.org/W2056942938', 'https://openalex.org/W2059750413', 'https://openalex.org/W2060809271', 'https://openalex.org/W2061359666', 'https://openalex.org/W2064150455', 'https://openalex.org/W2064645867', 'https://openalex.org/W2071604534', 'https://openalex.org/W2073911681', 'https://openalex.org/W2076732386', 'https://openalex.org/W2078086290', 'https://openalex.org/W2079115517', 'https://openalex.org/W2086456299', 'https://openalex.org/W2086833516', 'https://openalex.org/W2086957099', 'https://openalex.org/W2087221640', 'https://openalex.org/W2088372412', 'https://openalex.org/W2143981217', 'https://openalex.org/W2148284063', 'https://openalex.org/W2164202238', 'https://openalex.org/W2168308701', 'https://openalex.org/W2340136182', 'https://openalex.org/W2592924861', 'https://openalex.org/W2950947659'], 'related_works': ['https://openalex.org/W2570053589', 'https://openalex.org/W2523337984', 'https://openalex.org/W2381952043', 'https://openalex.org/W2322047080', 'https://openalex.org/W2087643103', 'https://openalex.org/W2060479468', 'https://openalex.org/W2009122826', 'https://openalex.org/W2005491208', 'https://openalex.org/W2003254694', 'https://openalex.org/W1642105494'], 'abstract_inverted_index': {'Abstract': [0], 'Thermal': [1], 'decomposition': [2], 'of': [3, 29, 63, 130, 141], 'cyclopentadiene': [4], 'to': [5, 73], 'c': [6, 66, 84, 100], '‐C': [7, 67, 85, 101], '5': [8, 10, 68, 70, 86, 88, 102, 104], 'H': [9, 14, 69, 87, 103], '(cyclopentadienyl': [11], 'radical)': [12], '+': [13], '(1)': [15], 'and': [16, 82, 164], 'the': [17, 26, 39, 44, 51, 60, 83, 118, 128, 138, 145, 208], 'reverse': [18], 'bimolecular': [19], 'reaction': [20, 58], '(−1)': [21], 'are': [22, 125, 186, 202], 'studied': [23], 'quantum‐chemically': [24], 'at': [25], 'G2M': [27], 'level': [28], 'theory.': [30], 'The': [31, 183], 'dissociation': [32, 91, 134], 'pathway': [33], 'has': [34], 'been': [35], 'mapped': [36], 'out': [37], 'following': [38], 'minimum': [40], 'energy': [41, 46, 92], 'path': [42], 'on': [43, 127], 'potential': [45, 135], 'surface': [47], '(PES)': [48], 'calculated': [49], 'by': [50, 188], 'density': [52], 'functional': [53], 'UB3LYP/6‐311G(d,p)': [54], 'method.': [55], 'Using': [56], 'isodesmic': [57], 'analysis,': [59], 'standard': [61], 'enthalpy': [62, 140], 'formation': [64], 'for': [65], 'is': [71, 93], 'found': [72], 'be': [74], '62.5': [75], '±': [76, 108], '1.3': [77], 'kcal': [78, 110], 'mol': [79, 111, 178], '−1': [80, 112, 163, 166, 179, 181], ',': [81, 113, 197], '\uf8ffH': [89], 'bond': [90], 'estimated': [94], 'as': [95], 'D': [96], '°': [97], '298': [98], '(': [99], '\uf8ffH)': [105], '=': [106, 152, 168], '82.5': [107], '0.9': [109], 'in': [114, 203], 'excellent': [115], 'agreement': [116, 206], 'with': [117, 207], 'recent': [119], 'experimental': [120, 211], 'values.': [121], 'Variational': [122], 'rate': [123, 200], 'constants': [124, 201], 'computed': [126], 'basis': [129], 'a': [131, 189], 'scaled': [132], 'UB3LYP': [133], 'that': [136], 'fits': [137], 'isodesmic/experimental': [139], 'Reaction': [142], '(1).': [143], 'At': [144], 'high': [146], 'pressure': [147], 'limit,': [148], 'k': [149, 165], '1': [150], '∞': [151, 167], '1.55': [153], '×': [154, 170], '10': [155, 171], '18': [156], 'T': [157, 160, 174, 196], '−0.8': [158], 'exp(−42300/': [159], ')': [161, 175], 's': [162, 180], '2.67': [169], '14': [172], 'exp(−245/': [173], 'cm': [176], '3': [177], '.': [182], 'fall‐off': [184], 'effects': [185], 'evaluated': [187], 'weak': [190], 'collision': [191], 'master': [192], 'equation/RRKM': [193], 'analysis.': [194], 'Calculated': [195], 'P': [198], '‐dependent': [199], 'very': [204], 'good': [205], 'most': [209], 'reliable': [210], 'measurements.': [212], '©': [213], '2004': [214, 224], 'Wiley': [215], 'Periodicals,': [216], 'Inc.': [217], 'Int': [218], 'J': [219], 'Chem': [220], 'Kinet': [221], '36:': [222], '139–151': [223]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2165996419', 'counts_by_year': [{'year': 2023, 'cited_by_count': 1}, {'year': 2022, 'cited_by_count': 1}, {'year': 2020, 'cited_by_count': 3}, {'year': 2019, 'cited_by_count': 1}, {'year': 2018, 'cited_by_count': 1}, {'year': 2017, 'cited_by_count': 1}, {'year': 2016, 'cited_by_count': 1}, {'year': 2014, 'cited_by_count': 1}, {'year': 2012, 'cited_by_count': 2}], 'updated_date': '2024-12-25T02:40:46.971410', 'created_date': '2016-06-24'}