Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W3000679986', 'doi': 'https://doi.org/10.1063/1.5132879', 'title': 'Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory', 'display_name': 'Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory', 'publication_year': 2020, 'publication_date': '2020-01-13', 'ids': {'openalex': 'https://openalex.org/W3000679986', 'doi': 'https://doi.org/10.1063/1.5132879', 'mag': '3000679986', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/31941312'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1063/1.5132879', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S77047749', 'display_name': 'The Journal of Chemical Physics', 'issn_l': '0021-9606', 'issn': ['0021-9606', '1089-7690', '1520-9032'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320257', 'host_organization_name': 'American Institute of Physics', 'host_organization_lineage': ['https://openalex.org/P4310320257'], 'host_organization_lineage_names': ['American Institute of Physics'], '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/A5078930923', 'display_name': 'Noriyuki Minezawa', 'orcid': 'https://orcid.org/0000-0003-0054-713X'}, 'institutions': [{'id': 'https://openalex.org/I4210129730', 'display_name': 'RIKEN Center for Computational Science', 'ror': 'https://ror.org/03r519674', 'country_code': 'JP', 'type': 'facility', 'lineage': ['https://openalex.org/I4210110652', 'https://openalex.org/I4210129730']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Noriyuki Minezawa', 'raw_affiliation_strings': ['Computational Molecular Science Research Team, RIKEN Center for Computational Science , 7-1-26 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan'], 'affiliations': [{'raw_affiliation_string': 'Computational Molecular Science Research Team, RIKEN Center for Computational Science , 7-1-26 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan', 'institution_ids': ['https://openalex.org/I4210129730']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5045907415', 'display_name': 'Takahito Nakajima', 'orcid': 'https://orcid.org/0000-0002-0229-3666'}, 'institutions': [{'id': 'https://openalex.org/I4210129730', 'display_name': 'RIKEN Center for Computational Science', 'ror': 'https://ror.org/03r519674', 'country_code': 'JP', 'type': 'facility', 'lineage': ['https://openalex.org/I4210110652', 'https://openalex.org/I4210129730']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Takahito Nakajima', 'raw_affiliation_strings': ['Computational Molecular Science Research Team, RIKEN Center for Computational Science , 7-1-26 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan'], 'affiliations': [{'raw_affiliation_string': 'Computational Molecular Science Research Team, RIKEN Center for Computational Science , 7-1-26 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan', 'institution_ids': ['https://openalex.org/I4210129730']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 3500, 'currency': 'USD', 'value_usd': 3500, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 1.172, 'has_fulltext': False, 'cited_by_count': 14, 'citation_normalized_percentile': {'value': 0.999939, 'is_in_top_1_percent': True, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 89, 'max': 90}, 'biblio': {'volume': '152', 'issue': '2', 'first_page': None, 'last_page': None}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11177', 'display_name': 'Spectroscopy and Quantum Chemical Studies', 'score': 0.9999, '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/T11177', 'display_name': 'Spectroscopy and Quantum Chemical Studies', 'score': 0.9999, '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/T12236', 'display_name': 'Photoreceptor and optogenetics research', 'score': 0.9994, 'subfield': {'id': 'https://openalex.org/subfields/2804', 'display_name': 'Cellular and Molecular Neuroscience'}, 'field': {'id': 'https://openalex.org/fields/28', 'display_name': 'Neuroscience'}, 'domain': {'id': 'https://openalex.org/domains/1', 'display_name': 'Life Sciences'}}, {'id': 'https://openalex.org/T11129', 'display_name': 'Photochemistry and Electron Transfer Studies', 'score': 0.9987, 'subfield': {'id': 'https://openalex.org/subfields/1606', 'display_name': 'Physical and Theoretical Chemistry'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/surface-hopping', 'display_name': 'Surface hopping', 'score': 0.924605}, {'id': 'https://openalex.org/keywords/chromophore', 'display_name': 'Chromophore', 'score': 0.5852824}], 'concepts': [{'id': 'https://openalex.org/C2780242237', 'wikidata': 'https://www.wikidata.org/wiki/Q17155550', 'display_name': 'Surface hopping', 'level': 3, 'score': 0.924605}, {'id': 'https://openalex.org/C20853536', 'wikidata': 'https://www.wikidata.org/wiki/Q4120992', 'display_name': 'Time-dependent density functional theory', 'level': 3, 'score': 0.9233774}, {'id': 'https://openalex.org/C59593255', 'wikidata': 'https://www.wikidata.org/wiki/Q901663', 'display_name': 'Molecular dynamics', 'level': 2, 'score': 0.75406474}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.7092819}, {'id': 'https://openalex.org/C192468462', 'wikidata': 'https://www.wikidata.org/wiki/Q533543', 'display_name': 'Chromophore', 'level': 2, 'score': 0.5852824}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.50399774}, {'id': 'https://openalex.org/C84114770', 'wikidata': 'https://www.wikidata.org/wiki/Q46344', 'display_name': 'Quantum', 'level': 2, 'score': 0.47174844}, {'id': 'https://openalex.org/C85311670', 'wikidata': 'https://www.wikidata.org/wiki/Q2349383', 'display_name': 'Photoisomerization', 'level': 4, 'score': 0.45805538}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.42871964}, {'id': 'https://openalex.org/C41999313', 'wikidata': 'https://www.wikidata.org/wiki/Q489328', 'display_name': 'Molecular physics', 'level': 1, 'score': 0.42086595}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.35581666}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.3265864}, {'id': 'https://openalex.org/C126661725', 'wikidata': 'https://www.wikidata.org/wiki/Q903420', 'display_name': 'Isomerization', 'level': 3, 'score': 0.0865415}, {'id': 'https://openalex.org/C55493867', 'wikidata': 'https://www.wikidata.org/wiki/Q7094', 'display_name': 'Biochemistry', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C161790260', 'wikidata': 'https://www.wikidata.org/wiki/Q82264', 'display_name': 'Catalysis', 'level': 2, 'score': 0.0}], 'mesh': [], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1063/1.5132879', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S77047749', 'display_name': 'The Journal of Chemical Physics', 'issn_l': '0021-9606', 'issn': ['0021-9606', '1089-7690', '1520-9032'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320257', 'host_organization_name': 'American Institute of Physics', 'host_organization_lineage': ['https://openalex.org/P4310320257'], 'host_organization_lineage_names': ['American Institute of Physics'], '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/31941312', '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': [{'id': 'https://metadata.un.org/sdg/7', 'display_name': 'Affordable and clean energy', 'score': 0.46}], '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': 77, 'referenced_works': ['https://openalex.org/W1506967528', 'https://openalex.org/W153460014', 'https://openalex.org/W1970157646', 'https://openalex.org/W1973501174', 'https://openalex.org/W1976672535', 'https://openalex.org/W1981368803', 'https://openalex.org/W1982368957', 'https://openalex.org/W1982600203', 'https://openalex.org/W1985535918', 'https://openalex.org/W2001512062', 'https://openalex.org/W2010324463', 'https://openalex.org/W2018998026', 'https://openalex.org/W2022143197', 'https://openalex.org/W2025453705', 'https://openalex.org/W2030239671', 'https://openalex.org/W2039888239', 'https://openalex.org/W2049372970', 'https://openalex.org/W2054424123', 'https://openalex.org/W2054704030', 'https://openalex.org/W2058670438', 'https://openalex.org/W2060161590', 'https://openalex.org/W2061183490', 'https://openalex.org/W2064660445', 'https://openalex.org/W2066556212', 'https://openalex.org/W2068046234', 'https://openalex.org/W2068920655', 'https://openalex.org/W2069071472', 'https://openalex.org/W2069247084', 'https://openalex.org/W2077004968', 'https://openalex.org/W2077264866', 'https://openalex.org/W2078294955', 'https://openalex.org/W2079018662', 'https://openalex.org/W2080182148', 'https://openalex.org/W2084856161', 'https://openalex.org/W2085440568', 'https://openalex.org/W2087065629', 'https://openalex.org/W2089750037', 'https://openalex.org/W2092516834', 'https://openalex.org/W2093023064', 'https://openalex.org/W2099793983', 'https://openalex.org/W2115164588', 'https://openalex.org/W2117281143', 'https://openalex.org/W2121625970', 'https://openalex.org/W2127590169', 'https://openalex.org/W2130891310', 'https://openalex.org/W2144079565', 'https://openalex.org/W2147993766', 'https://openalex.org/W2149263892', 'https://openalex.org/W2150407957', 'https://openalex.org/W2167346794', 'https://openalex.org/W2177527467', 'https://openalex.org/W2319840644', 'https://openalex.org/W2321783554', 'https://openalex.org/W2325265335', 'https://openalex.org/W2328513180', 'https://openalex.org/W2331197136', 'https://openalex.org/W2353643386', 'https://openalex.org/W2523260214', 'https://openalex.org/W2532159598', 'https://openalex.org/W2620979419', 'https://openalex.org/W2623345125', 'https://openalex.org/W2737243724', 'https://openalex.org/W2786827898', 'https://openalex.org/W2802247689', 'https://openalex.org/W2804933479', 'https://openalex.org/W2810008604', 'https://openalex.org/W2885676681', 'https://openalex.org/W2889337430', 'https://openalex.org/W2891745896', 'https://openalex.org/W2909535401', 'https://openalex.org/W2943564643', 'https://openalex.org/W2943695837', 'https://openalex.org/W2946208514', 'https://openalex.org/W2947080856', 'https://openalex.org/W2951940194', 'https://openalex.org/W2956859614', 'https://openalex.org/W2969546548'], 'related_works': ['https://openalex.org/W3018119547', 'https://openalex.org/W2947080856', 'https://openalex.org/W2766060355', 'https://openalex.org/W2620321168', 'https://openalex.org/W2117233352', 'https://openalex.org/W2043818199', 'https://openalex.org/W2041224589', 'https://openalex.org/W2013370590', 'https://openalex.org/W2009473085', 'https://openalex.org/W1992586469'], 'abstract_inverted_index': {'This': [0], 'paper': [1], 'presents': [2], 'the': [3, 9, 13, 21, 26, 31, 49, 56, 70, 82, 86, 90, 98, 105, 111, 115, 131, 136, 142], 'nonadiabatic': [4, 45], 'molecular': [5], 'dynamics': [6], 'simulation': [7, 54, 138], 'in': [8, 127], 'solution': [10], 'phase': [11], 'using': [12], 'spin-flip': [14], 'time-dependent': [15], 'density': [16], 'functional': [17], 'theory': [18], '(SF-TDDFT).': [19], 'Despite': [20], 'single-reference': [22], 'level': [23], 'of': [24, 34, 118, 135], 'theory,': [25], 'SF-TDDFT': [27, 57], 'method': [28, 113], 'can': [29], 'generate': [30], 'correct': [32], 'topology': [33], 'S0/S1': [35], 'crossing': [36], 'points,': [37], 'thus': [38], 'providing': [39], 'a': [40], 'natural': [41], 'S1': [42], '→': [43], 'S0': [44], 'transition.': [46], 'We': [47, 109], 'extend': [48], 'gas-phase': [50], 'trajectory': [51], 'surface': [52], 'hopping': [53], 'with': [55, 133], '[N.': [58], 'Minezawa': [59], 'and': [60, 92, 95, 102, 121, 129], 'T.': [61], 'Nakajima,': [62], 'J.': [63], 'Chem.': [64], 'Phys.': [65], '150,': [66], '204120': [67], '(2019)]': [68], 'to': [69, 84, 96, 114], 'hybrid': [71], 'quantum': [72], 'mechanical/molecular': [73], 'mechanics': [74], '(QM/MM)': [75], 'scheme.': [76], 'To': [77], 'this': [78], 'end,': [79], 'we': [80], 'modify': [81], 'code': [83], 'evaluate': [85], 'electrostatic': [87], 'interaction': [88], 'between': [89], 'QM': [91], 'MM': [93, 100, 106], 'atoms': [94], 'extract': [97], 'classical': [99], 'energy': [101], 'forces': [103], 'from': [104], 'program': [107], 'package.': [108], 'apply': [110], 'proposed': [112], 'photoisomerization': [116], 'reaction': [117], 'aqueous': [119], 'E-azomethane': [120], 'anionic': [122], 'green': [123], 'fluorescent': [124], 'protein': [125], 'chromophore': [126], 'water': [128], 'compare': [130], 'results': [132], 'those': [134], 'previous': [137], 'studies': [139], 'based': [140], 'on': [141], 'multireference': [143], 'methods.': [144]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W3000679986', 'counts_by_year': [{'year': 2024, 'cited_by_count': 2}, {'year': 2023, 'cited_by_count': 1}, {'year': 2022, 'cited_by_count': 2}, {'year': 2021, 'cited_by_count': 8}, {'year': 2020, 'cited_by_count': 1}], 'updated_date': '2025-01-09T18:13:01.598406', 'created_date': '2020-01-23'}