Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2046678883', 'doi': 'https://doi.org/10.1002/qua.560440417', 'title': 'Simulated annealing to locate various stationary points in semiempirical methods', 'display_name': 'Simulated annealing to locate various stationary points in semiempirical methods', 'publication_year': 1992, 'publication_date': '1992-10-15', 'ids': {'openalex': 'https://openalex.org/W2046678883', 'doi': 'https://doi.org/10.1002/qua.560440417', 'mag': '2046678883'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/qua.560440417', '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/A5014435789', 'display_name': 'F. Bockisch', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I15057530', 'display_name': 'Université de Bordeaux', 'ror': 'https://ror.org/057qpr032', 'country_code': 'FR', 'type': 'education', 'lineage': ['https://openalex.org/I15057530']}, {'id': 'https://openalex.org/I94509681', 'display_name': 'Technische Universität Braunschweig', 'ror': 'https://ror.org/010nsgg66', 'country_code': 'DE', 'type': 'education', 'lineage': ['https://openalex.org/I94509681']}], 'countries': ['DE', 'FR'], 'is_corresponding': False, 'raw_author_name': 'F. Bockisch', 'raw_affiliation_strings': ['Institut für Physikalische und Theoretische Chemie, Technische Universitá Braunschweig, Hans Sommer Str. 10, D-3300 Braunschweig, Germany', 'Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F-33405 Talence cédex, France'], 'affiliations': [{'raw_affiliation_string': 'Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F-33405 Talence cédex, France', 'institution_ids': ['https://openalex.org/I15057530']}, {'raw_affiliation_string': 'Institut für Physikalische und Theoretische Chemie, Technische Universitá Braunschweig, Hans Sommer Str. 10, D-3300 Braunschweig, Germany', 'institution_ids': ['https://openalex.org/I94509681']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5069881642', 'display_name': 'D. Liotard', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I15057530', 'display_name': 'Université de Bordeaux', 'ror': 'https://ror.org/057qpr032', 'country_code': 'FR', 'type': 'education', 'lineage': ['https://openalex.org/I15057530']}], 'countries': ['FR'], 'is_corresponding': False, 'raw_author_name': 'D. Liotard', 'raw_affiliation_strings': ['Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F‐33405 Talence cédex, France'], 'affiliations': [{'raw_affiliation_string': 'Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F‐33405 Talence cédex, France', 'institution_ids': ['https://openalex.org/I15057530']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5103510911', 'display_name': 'J.C. Rayez', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I15057530', 'display_name': 'Université de Bordeaux', 'ror': 'https://ror.org/057qpr032', 'country_code': 'FR', 'type': 'education', 'lineage': ['https://openalex.org/I15057530']}], 'countries': ['FR'], 'is_corresponding': False, 'raw_author_name': 'J.‐C. Rayez', 'raw_affiliation_strings': ['Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F‐33405 Talence cédex, France'], 'affiliations': [{'raw_affiliation_string': 'Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F‐33405 Talence cédex, France', 'institution_ids': ['https://openalex.org/I15057530']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5081728130', 'display_name': 'B. Duguay', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I15057530', 'display_name': 'Université de Bordeaux', 'ror': 'https://ror.org/057qpr032', 'country_code': 'FR', 'type': 'education', 'lineage': ['https://openalex.org/I15057530']}], 'countries': ['FR'], 'is_corresponding': False, 'raw_author_name': 'B. Duguay', 'raw_affiliation_strings': ['Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F‐33405 Talence cédex, France'], 'affiliations': [{'raw_affiliation_string': 'Laboratoire de Physicochimie Théorique, Université de Bordeaux I, 351 Cours de la Libération, F‐33405 Talence cédex, France', 'institution_ids': ['https://openalex.org/I15057530']}]}], 'institution_assertions': [], 'countries_distinct_count': 2, 'institutions_distinct_count': 2, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 4330, 'currency': 'USD', 'value_usd': 4330, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 1.793, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 42, 'citation_normalized_percentile': {'value': 0.901625, 'is_in_top_1_percent': False, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 91, 'max': 92}, 'biblio': {'volume': '44', 'issue': '4', 'first_page': '619', 'last_page': '642'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 0.9939, 'subfield': {'id': 'https://openalex.org/subfields/1703', 'display_name': 'Computational Theory and Mathematics'}, 'field': {'id': 'https://openalex.org/fields/17', 'display_name': 'Computer Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 0.9939, 'subfield': {'id': 'https://openalex.org/subfields/1703', 'display_name': 'Computational Theory and Mathematics'}, 'field': {'id': 'https://openalex.org/fields/17', 'display_name': 'Computer Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10044', 'display_name': 'Protein Structure and Dynamics', 'score': 0.9369, 'subfield': {'id': 'https://openalex.org/subfields/1312', 'display_name': 'Molecular Biology'}, 'field': {'id': 'https://openalex.org/fields/13', 'display_name': 'Biochemistry, Genetics and Molecular Biology'}, 'domain': {'id': 'https://openalex.org/domains/1', 'display_name': 'Life Sciences'}}, {'id': 'https://openalex.org/T10824', 'display_name': 'Image Retrieval and Classification Techniques', 'score': 0.9361, 'subfield': {'id': 'https://openalex.org/subfields/1707', 'display_name': 'Computer Vision and Pattern Recognition'}, 'field': {'id': 'https://openalex.org/fields/17', 'display_name': 'Computer Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/maxima-and-minima', 'display_name': 'Maxima and minima', 'score': 0.9367271}, {'id': 'https://openalex.org/keywords/stationary-point', 'display_name': 'Stationary point', 'score': 0.8361298}, {'id': 'https://openalex.org/keywords/saddle-point', 'display_name': 'Saddle point', 'score': 0.7740017}, {'id': 'https://openalex.org/keywords/moment-of-inertia', 'display_name': 'Moment of inertia', 'score': 0.50414}, {'id': 'https://openalex.org/keywords/potential-energy-surface', 'display_name': 'Potential energy surface', 'score': 0.49888635}], 'concepts': [{'id': 'https://openalex.org/C186633575', 'wikidata': 'https://www.wikidata.org/wiki/Q845060', 'display_name': 'Maxima and minima', 'level': 2, 'score': 0.9367271}, {'id': 'https://openalex.org/C189237950', 'wikidata': 'https://www.wikidata.org/wiki/Q2500758', 'display_name': 'Stationary point', 'level': 2, 'score': 0.8361298}, {'id': 'https://openalex.org/C2681867', 'wikidata': 'https://www.wikidata.org/wiki/Q690935', 'display_name': 'Saddle point', 'level': 2, 'score': 0.7740017}, {'id': 'https://openalex.org/C126980161', 'wikidata': 'https://www.wikidata.org/wiki/Q863783', 'display_name': 'Simulated annealing', 'level': 2, 'score': 0.7240644}, {'id': 'https://openalex.org/C84551667', 'wikidata': 'https://www.wikidata.org/wiki/Q155640', 'display_name': 'Potential energy', 'level': 2, 'score': 0.57676804}, {'id': 'https://openalex.org/C45374587', 'wikidata': 'https://www.wikidata.org/wiki/Q12525525', 'display_name': 'Computation', 'level': 2, 'score': 0.56311685}, {'id': 'https://openalex.org/C10238366', 'wikidata': 'https://www.wikidata.org/wiki/Q165618', 'display_name': 'Moment of inertia', 'level': 2, 'score': 0.50414}, {'id': 'https://openalex.org/C125277925', 'wikidata': 'https://www.wikidata.org/wiki/Q2572687', 'display_name': 'Potential energy surface', 'level': 3, 'score': 0.49888635}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.43284613}, {'id': 'https://openalex.org/C121864883', 'wikidata': 'https://www.wikidata.org/wiki/Q677916', 'display_name': 'Statistical physics', 'level': 1, 'score': 0.41202825}, {'id': 'https://openalex.org/C126255220', 'wikidata': 'https://www.wikidata.org/wiki/Q141495', 'display_name': 'Mathematical optimization', 'level': 1, 'score': 0.34179297}, {'id': 'https://openalex.org/C134306372', 'wikidata': 'https://www.wikidata.org/wiki/Q7754', 'display_name': 'Mathematical analysis', 'level': 1, 'score': 0.30929643}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.30213624}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.2726291}, {'id': 'https://openalex.org/C11413529', 'wikidata': 'https://www.wikidata.org/wiki/Q8366', 'display_name': 'Algorithm', 'level': 1, 'score': 0.24473494}, {'id': 'https://openalex.org/C2524010', 'wikidata': 'https://www.wikidata.org/wiki/Q8087', 'display_name': 'Geometry', 'level': 1, 'score': 0.21127233}, {'id': 'https://openalex.org/C74650414', 'wikidata': 'https://www.wikidata.org/wiki/Q11397', 'display_name': 'Classical mechanics', 'level': 1, 'score': 0.18944505}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.123247266}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/qua.560440417', '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': [{'display_name': 'Affordable and clean energy', 'score': 0.92, 'id': 'https://metadata.un.org/sdg/7'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 44, 'referenced_works': ['https://openalex.org/W1965121855', 'https://openalex.org/W1974077465', 'https://openalex.org/W1979199694', 'https://openalex.org/W1983715619', 'https://openalex.org/W1983829719', 'https://openalex.org/W1994103068', 'https://openalex.org/W1995938345', 'https://openalex.org/W1998586489', 'https://openalex.org/W1999297737', 'https://openalex.org/W1999916825', 'https://openalex.org/W2005136695', 'https://openalex.org/W2007631419', 'https://openalex.org/W2011039300', 'https://openalex.org/W2020999234', 'https://openalex.org/W2022772618', 'https://openalex.org/W2024060531', 'https://openalex.org/W2025382950', 'https://openalex.org/W2026651515', 'https://openalex.org/W2027512775', 'https://openalex.org/W2034727381', 'https://openalex.org/W2038210983', 'https://openalex.org/W2050424509', 'https://openalex.org/W2051228640', 'https://openalex.org/W2051923979', 'https://openalex.org/W2053492996', 'https://openalex.org/W2056760934', 'https://openalex.org/W2065448588', 'https://openalex.org/W2078409719', 'https://openalex.org/W2078557042', 'https://openalex.org/W2078921589', 'https://openalex.org/W2080122947', 'https://openalex.org/W2080338316', 'https://openalex.org/W2080556197', 'https://openalex.org/W2081682251', 'https://openalex.org/W2103111465', 'https://openalex.org/W2120439575', 'https://openalex.org/W2139947311', 'https://openalex.org/W2154061444', 'https://openalex.org/W2322579997', 'https://openalex.org/W2333907856', 'https://openalex.org/W4244748104', 'https://openalex.org/W4255769959', 'https://openalex.org/W563711960', 'https://openalex.org/W592446282'], 'related_works': ['https://openalex.org/W2978731891', 'https://openalex.org/W2963092340', 'https://openalex.org/W2592651140', 'https://openalex.org/W2324822375', 'https://openalex.org/W2088173210', 'https://openalex.org/W2081567253', 'https://openalex.org/W2058033289', 'https://openalex.org/W2036365018', 'https://openalex.org/W2006550696', 'https://openalex.org/W1979925556'], 'abstract_inverted_index': {'Abstract': [0], 'In': [1], 'this': [2, 57], 'work,': [3], 'an': [4], 'algorithm': [5], 'was': [6], 'developed': [7], 'to': [8, 26, 52, 74, 167, 225], 'study': [9], 'the': [10, 15, 31, 34, 41, 59, 75, 82, 98, 103, 123, 149, 164, 183, 188, 199, 206, 214, 226, 234, 257], 'potential': [11, 207], 'energy': [12, 28, 61, 73, 99, 196, 208], 'surfaces': [13], 'in': [14, 24, 72, 243], 'coordinate': [16], 'spaces': [17], 'of': [18, 43, 130, 144, 171, 177, 182, 190, 198, 217, 228, 236, 259], 'molecules': [19], 'by': [20, 102, 139, 153, 187, 202], 'a': [21, 128, 154, 169], 'nonlocal': [22], 'way,': [23], 'contrast': [25], 'classic': [27], 'minimizers': [29, 161], 'as': [30], 'BFGS': [32], 'or': [33, 219, 241], 'DFP': [35], 'method.': [36], 'This': [37, 142], 'algorithm,': [38], 'based': [39], 'on': [40, 163, 205, 220], 'specificities': [42], 'semiempirical': [44], 'methods,': [45], 'mixes': [46], 'simulated': [47], 'annealing': [48, 115], 'and': [49, 126, 180, 254], 'local': [50, 67, 140, 160], 'searches': [51], 'reduce': [53], 'computation': [54], 'costs.': [55], 'By': [56], 'technique,': [58], 'global': [60, 76, 124], 'minimum': [62, 77, 109, 125], 'can': [63], 'be': [64], 'localized.': [65], 'Moreover,': [66], 'minima': [68, 88], 'that': [69, 248], 'are': [70, 78, 137, 185, 223, 251], 'close': [71], 'also': [79], 'obtained.': [80], 'If': [81], 'search': [83, 176], 'is': [84, 100, 117, 146], 'not': [85], 'only': [86], 'for': [87, 90, 233], 'but': [89], 'all': [91], 'stationary': [92, 112], 'points': [93, 179, 200], '(minima,': [94], 'saddle': [95], 'points…),': [96], 'then': [97], 'replaced': [101], 'gradient': [104], 'norm,': [105], 'which': [106], 'reaches': [107], 'its': [108], 'values': [110], 'at': [111], 'points.': [113, 173], 'The': [114, 158], 'process': [116], 'stopped': [118], 'before': [119], 'having': [120], 'accurately': [121], 'reached': [122, 186], 'generates': [127], 'list': [129, 143, 166], 'geometries': [131, 145, 152], 'whose': [132, 135], 'energies': [133], '(respectively,': [134], 'gradients)': [136], 'optimized': [138], 'minimizers.': [141], 'shortened': [147], 'from': [148], 'nearly': [150], 'equivalent': [151], 'dynamic': [155], 'single‐clustering': [156], 'analysis.': [157], 'energy/gradient': [159], 'act': [162], 'clustered': [165], 'produce': [168], 'set': [170], 'minima/stationary': [172], 'A': [174], 'targeted': [175], 'these': [178], 'reduction': [181], 'costs': [184], 'way': [189], 'several': [191], 'penalty': [192, 211], 'functions.': [193], 'They': [194, 231], 'eliminate—without': [195], 'calculation—most': [197], 'generated': [201], 'random': [203], 'walks': [204], 'surface.': [209], 'These': [210], 'functions': [212], '(on': [213], 'total': [215], 'moment': [216], 'inertia': [218], 'interatomic': [221], 'distances)': [222], 'specific': [224, 238], 'class': [227], 'problem': [229], 'studied.': [230], 'account': [232], 'nonrupture': [235], 'either': [237], 'chemical': [239], 'bonds': [240], 'rings': [242], 'cyclic': [244], 'molecules,': [245], 'they': [246, 255], 'assure': [247], 'molecular': [249], 'systems': [250], 'kept': [252], 'bonded,': [253], 'avoid': [256], 'collapsing': [258], 'atoms.': [260], '©': [261], '1992': [262], 'John': [263], 'Wiley': [264], '&': [265], 'Sons,': [266], 'Inc.': [267]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2046678883', 'counts_by_year': [{'year': 2020, 'cited_by_count': 1}, {'year': 2019, 'cited_by_count': 1}, {'year': 2017, 'cited_by_count': 1}, {'year': 2015, 'cited_by_count': 1}, {'year': 2014, 'cited_by_count': 1}, {'year': 2013, 'cited_by_count': 1}, {'year': 2012, 'cited_by_count': 1}], 'updated_date': '2025-01-15T23:25:41.066800', 'created_date': '2016-06-24'}