Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2070875354', 'doi': 'https://doi.org/10.1002/qua.21219', 'title': 'Study of conformational and optical rotation for the alaninamide', 'display_name': 'Study of conformational and optical rotation for the alaninamide', 'publication_year': 2006, 'publication_date': '2006-10-11', 'ids': {'openalex': 'https://openalex.org/W2070875354', 'doi': 'https://doi.org/10.1002/qua.21219', 'mag': '2070875354'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/qua.21219', '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/A5023860517', 'display_name': 'Shulei Zhao', 'orcid': 'https://orcid.org/0000-0002-9708-4807'}, 'institutions': [{'id': 'https://openalex.org/I202126657', 'display_name': 'Qufu Normal University', 'ror': 'https://ror.org/03ceheh96', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I202126657']}, {'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': 'Shulei Zhao', 'raw_affiliation_strings': ["Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", 'institution_ids': ['https://openalex.org/I202126657']}, {'raw_affiliation_string': "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China", 'institution_ids': ['https://openalex.org/I154099455']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5102094914', 'display_name': 'Zhengyu Zhou', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I202126657', 'display_name': 'Qufu Normal University', 'ror': 'https://ror.org/03ceheh96', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I202126657']}, {'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': True, 'raw_author_name': 'Zhengyu Zhou', 'raw_affiliation_strings': ["Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", 'institution_ids': ['https://openalex.org/I202126657']}, {'raw_affiliation_string': "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China", 'institution_ids': ['https://openalex.org/I154099455']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5100392587', 'display_name': 'Wenjuan Wang', 'orcid': 'https://orcid.org/0000-0001-7754-889X'}, 'institutions': [{'id': 'https://openalex.org/I202126657', 'display_name': 'Qufu Normal University', 'ror': 'https://ror.org/03ceheh96', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I202126657']}, {'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': 'Wenjuan Wang', 'raw_affiliation_strings': ["Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", 'institution_ids': ['https://openalex.org/I202126657']}, {'raw_affiliation_string': "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China", 'institution_ids': ['https://openalex.org/I154099455']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5041040380', 'display_name': 'Hongkun Ma', 'orcid': 'https://orcid.org/0000-0003-3264-0785'}, 'institutions': [{'id': 'https://openalex.org/I202126657', 'display_name': 'Qufu Normal University', 'ror': 'https://ror.org/03ceheh96', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I202126657']}, {'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': 'Hongkun Ma', 'raw_affiliation_strings': ["Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China", 'institution_ids': ['https://openalex.org/I202126657']}, {'raw_affiliation_string': "State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China", 'institution_ids': ['https://openalex.org/I154099455']}]}], 'countries_distinct_count': 1, 'institutions_distinct_count': 2, 'corresponding_author_ids': ['https://openalex.org/A5102094914'], 'corresponding_institution_ids': ['https://openalex.org/I202126657', 'https://openalex.org/I154099455'], 'apc_list': {'value': 4330, 'currency': 'USD', 'value_usd': 4330, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 0.18, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 3, 'citation_normalized_percentile': {'value': 0.483237, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 72, 'max': 75}, 'biblio': {'volume': '107', 'issue': '4', 'first_page': '1015', 'last_page': '1026'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T12748', 'display_name': 'Chiroptical Spectroscopy in Organic Compound Analysis', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/1607', 'display_name': 'Spectroscopy'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T12748', 'display_name': 'Chiroptical Spectroscopy in Organic Compound Analysis', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/1607', 'display_name': 'Spectroscopy'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T11177', 'display_name': 'Quantum Coherence in Photosynthesis and Aqueous Systems', 'score': 0.9887, '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/T10908', 'display_name': 'Chiral Separation in Chromatography', 'score': 0.9828, 'subfield': {'id': 'https://openalex.org/subfields/1607', 'display_name': 'Spectroscopy'}, '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/polarizable-continuum-model', 'display_name': 'Polarizable continuum model', 'score': 0.84495986}, {'id': 'https://openalex.org/keywords/conformational-isomerism', 'display_name': 'Conformational isomerism', 'score': 0.68018365}, {'id': 'https://openalex.org/keywords/basis', 'display_name': 'Basis (linear algebra)', 'score': 0.6400874}, {'id': 'https://openalex.org/keywords/optical-rotation', 'display_name': 'Optical Rotation', 'score': 0.499639}, {'id': 'https://openalex.org/keywords/potential-energy-surface', 'display_name': 'Potential energy surface', 'score': 0.46632153}], 'concepts': [{'id': 'https://openalex.org/C2776122248', 'wikidata': 'https://www.wikidata.org/wiki/Q3510715', 'display_name': 'Polarizable continuum model', 'level': 4, 'score': 0.84495986}, {'id': 'https://openalex.org/C65956243', 'wikidata': 'https://www.wikidata.org/wiki/Q2664086', 'display_name': 'Basis set', 'level': 3, 'score': 0.8174726}, {'id': 'https://openalex.org/C139287275', 'wikidata': 'https://www.wikidata.org/wiki/Q869891', 'display_name': 'Polarizability', 'level': 3, 'score': 0.6926714}, {'id': 'https://openalex.org/C75079739', 'wikidata': 'https://www.wikidata.org/wiki/Q1571801', 'display_name': 'Intramolecular force', 'level': 2, 'score': 0.6882045}, {'id': 'https://openalex.org/C18705241', 'wikidata': 'https://www.wikidata.org/wiki/Q1128023', 'display_name': 'Conformational isomerism', 'level': 3, 'score': 0.68018365}, {'id': 'https://openalex.org/C12426560', 'wikidata': 'https://www.wikidata.org/wiki/Q189569', 'display_name': 'Basis (linear algebra)', 'level': 2, 'score': 0.6400874}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.6026331}, {'id': 'https://openalex.org/C184651966', 'wikidata': 'https://www.wikidata.org/wiki/Q906356', 'display_name': 'Aqueous solution', 'level': 2, 'score': 0.5773469}, {'id': 'https://openalex.org/C112887158', 'wikidata': 'https://www.wikidata.org/wiki/Q169324', 'display_name': 'Hydrogen bond', 'level': 3, 'score': 0.5292598}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.5277294}, {'id': 'https://openalex.org/C45374587', 'wikidata': 'https://www.wikidata.org/wiki/Q12525525', 'display_name': 'Computation', 'level': 2, 'score': 0.5103969}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.49495333}, {'id': 'https://openalex.org/C125277925', 'wikidata': 'https://www.wikidata.org/wiki/Q2572687', 'display_name': 'Potential energy surface', 'level': 3, 'score': 0.46632153}, {'id': 'https://openalex.org/C79650220', 'wikidata': 'https://www.wikidata.org/wiki/Q530648', 'display_name': 'Optical rotation', 'level': 2, 'score': 0.43122956}, {'id': 'https://openalex.org/C41999313', 'wikidata': 'https://www.wikidata.org/wiki/Q489328', 'display_name': 'Molecular physics', 'level': 1, 'score': 0.39875072}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.36027494}, {'id': 'https://openalex.org/C2780471494', 'wikidata': 'https://www.wikidata.org/wiki/Q146505', 'display_name': 'Solvent', 'level': 2, 'score': 0.3381275}, {'id': 'https://openalex.org/C132439834', 'wikidata': 'https://www.wikidata.org/wiki/Q7559035', 'display_name': 'Solvent effects', 'level': 3, 'score': 0.32713133}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.27126244}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.21563855}, {'id': 'https://openalex.org/C2524010', 'wikidata': 'https://www.wikidata.org/wiki/Q8087', 'display_name': 'Geometry', 'level': 1, 'score': 0.13286006}, {'id': 'https://openalex.org/C11413529', 'wikidata': 'https://www.wikidata.org/wiki/Q8366', 'display_name': 'Algorithm', 'level': 1, 'score': 0.12222341}, {'id': 'https://openalex.org/C71240020', 'wikidata': 'https://www.wikidata.org/wiki/Q186011', 'display_name': 'Stereochemistry', 'level': 1, 'score': 0.12070179}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/qua.21219', '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': 0.43, 'display_name': 'Clean water and sanitation'}, {'id': 'https://metadata.un.org/sdg/7', 'score': 0.43, 'display_name': 'Affordable and clean energy'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 25, 'referenced_works': ['https://openalex.org/W1964909967', 'https://openalex.org/W1967177826', 'https://openalex.org/W1968873123', 'https://openalex.org/W1974884536', 'https://openalex.org/W1978934355', 'https://openalex.org/W1982027569', 'https://openalex.org/W1983635513', 'https://openalex.org/W1987615479', 'https://openalex.org/W1988977753', 'https://openalex.org/W1991051557', 'https://openalex.org/W1993516403', 'https://openalex.org/W2011805657', 'https://openalex.org/W2023581968', 'https://openalex.org/W2029123995', 'https://openalex.org/W2040067453', 'https://openalex.org/W2042495181', 'https://openalex.org/W2054918091', 'https://openalex.org/W2077472739', 'https://openalex.org/W2080358114', 'https://openalex.org/W2085254906', 'https://openalex.org/W2092745664', 'https://openalex.org/W2094097494', 'https://openalex.org/W2143865265', 'https://openalex.org/W3024290514', 'https://openalex.org/W966971636'], 'related_works': ['https://openalex.org/W2373500229', 'https://openalex.org/W2092563351', 'https://openalex.org/W2085234129', 'https://openalex.org/W2079018007', 'https://openalex.org/W2070875354', 'https://openalex.org/W2026932304', 'https://openalex.org/W2016562941', 'https://openalex.org/W1997430597', 'https://openalex.org/W1985328886', 'https://openalex.org/W1985054351'], 'abstract_inverted_index': {'Abstract': [0], 'Six': [1], 'stationary': [2], 'points': [3], 'of': [4, 21, 81, 127, 140, 174, 190, 196, 204, 211, 222, 226], 'alaninamide': [5, 141], 'have': [6, 60, 142], 'been': [7, 51, 61, 143], 'located': [8], 'on': [9, 187], 'the': [10, 16, 25, 33, 38, 44, 67, 78, 82, 85, 95, 101, 110, 119, 124, 128, 133, 146, 172, 175, 179, 188, 191, 197, 208, 223, 227, 231, 235, 239, 244, 256, 261, 266], 'potential': [11], 'surface': [12], 'energy': [13, 90], '(PES)': [14], 'at': [15, 155], 'B3LYP/6‐311++G(': [17, 111], '2d,2p': [18, 106, 164, 213], ')': [19, 113, 165, 214], 'level': [20, 114], 'theory': [22, 149], 'both': [23], 'in': [24, 29, 76, 88, 132, 137, 182, 241, 260, 265], 'gas': [26, 134, 262], 'phase': [27, 135, 263], 'and': [28, 56, 97, 136, 151, 166, 178, 206, 215, 230, 264], 'aqueous': [30, 34, 138, 267], 'solution.': [31], 'In': [32], 'solution,': [35], 'to': [36, 118, 247], 'take': [37], 'water': [39], 'solvent': [40], 'effect': [41], 'into': [42], 'account,': [43], 'polarizable': [45], 'continuum': [46], 'model': [47], '(PCM)': [48], 'method': [49, 154, 177, 199], 'has': [50, 184], 'used.': [52], 'Accurate': [53], 'geometric': [54], 'structures': [55], 'their': [57], 'relative': [58, 89, 218], 'stabilities': [59], 'investigated.': [62], 'The': [63, 168, 194, 251], 'results': [64, 169, 189, 225], 'show': [65, 170], 'that': [66, 109, 171, 203, 237], 'intramolecular': [68], 'hydrogen': [69], 'bond': [70], 'plays': [71], 'a': [72], 'very': [73], 'important': [74], 'role': [75], 'stabilizing': [77], 'global': [79], 'minimum': [80], 'alaninamide.': [83], 'Moreover,': [84], 'consistent': [86], 'result': [87], 'using': [91, 145], 'high‐level': [92], 'computations,': [93], 'including': [94], 'MP2': [96], 'MP3': [98], 'methods': [99], 'with': [100], 'same': [102], 'basis': [103, 157, 180, 209], 'set': [104, 181, 210], '[6‐311++G(': [105], ')],': [107], 'indicates': [108], 'd,p': [112, 161], 'may': [115], 'be': [116, 248], 'applied': [117], 'analogue': [120], 'system.': [121], 'More': [122], 'importantly,': [123], 'optical': [125, 192, 232, 249], 'rotation': [126], 'optimized': [129], 'conformers': [130, 258], '(both': [131, 259], 'solution)': [139, 268], 'calculated': [144], 'density': [147], 'functional': [148], '(DFT)': [150], 'Hartree–Fock': [152], '(HF)': [153], 'various': [156], 'sets': [158], '(6‐31+G*,': [159], '6‐311++G(': [160, 163, 212], '),': [162], 'aug‐cc‐pvdz).': [167], 'selection': [173], 'computation': [176], 'calculation': [183], 'great': [185], 'influence': [186], 'rotations.': [193], 'reliability': [195], 'HF': [198], 'is': [200], 'less': [201], 'than': [202], 'DFT,': [205], 'selecting': [207], 'aug‐cc‐pvDZ': [216], 'produces': [217], 'reliable': [219], 'results.': [220], 'Analysis': [221], 'computational': [224], 'structure': [228], 'parameters': [229], 'rotations': [233], 'yields': [234], 'conclusion': [236], 'just': [238], 'helixes': [240], 'molecules': [242, 246], 'caused': [243], 'chiral': [245], 'active.': [250], 'Boltzmann': [252], 'equilibrium': [253], 'distributions': [254], 'for': [255], 'six': [257], 'are': [269], 'also': [270], 'carried': [271], 'out.': [272], '©': [273], '2006': [274], 'Wiley': [275], 'Periodicals,': [276], 'Inc.': [277], 'Int': [278], 'J': [279], 'Quantum': [280], 'Chem,': [281], '2007': [282]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2070875354', 'counts_by_year': [{'year': 2022, 'cited_by_count': 1}, {'year': 2015, 'cited_by_count': 1}], 'updated_date': '2024-08-14T23:00:56.484542', 'created_date': '2016-06-24'}