Publication Information

{'id': 'https://openalex.org/W2028355352', 'doi': 'https://doi.org/10.1002/(sici)1097-461x(1998)67:3<175::aid-qua4>3.0.co;2-s', 'title': 'Cyanide adsorbed on coinage metal electrodes: A relativistic density functional investigation', 'display_name': 'Cyanide adsorbed on coinage metal electrodes: A relativistic density functional investigation', 'publication_year': 1998, 'publication_date': '1998-01-01', 'ids': {'openalex': 'https://openalex.org/W2028355352', 'doi': 'https://doi.org/10.1002/(sici)1097-461x(1998)67:3<175::aid-qua4>3.0.co;2-s', 'mag': '2028355352'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/(sici)1097-461x(1998)67:3<175::aid-qua4>3.0.co;2-s', '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/A5111692840', 'display_name': 'Meng‐Sheng Liao', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I191208505', 'display_name': 'Xiamen University', 'ror': 'https://ror.org/00mcjh785', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I191208505']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Meng-Sheng Liao', 'raw_affiliation_strings': ["State Key Laboratory for Physical Chemistry of Solid Surfaces, Chemistry Department, Xiamen University, Xiamen, 361005, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "State Key Laboratory for Physical Chemistry of Solid Surfaces, Chemistry Department, Xiamen University, Xiamen, 361005, People's Republic of China", 'institution_ids': ['https://openalex.org/I191208505']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5072691522', 'display_name': 'Xin Lü', 'orcid': 'https://orcid.org/0000-0003-4968-9462'}, 'institutions': [{'id': 'https://openalex.org/I191208505', 'display_name': 'Xiamen University', 'ror': 'https://ror.org/00mcjh785', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I191208505']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Xin L�', 'raw_affiliation_strings': ["State Key Laboratory for Physical Chemistry of Solid Surfaces, Chemistry Department, Xiamen University, Xiamen, 361005, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "State Key Laboratory for Physical Chemistry of Solid Surfaces, Chemistry Department, Xiamen University, Xiamen, 361005, People's Republic of China", 'institution_ids': ['https://openalex.org/I191208505']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5111822432', 'display_name': 'Qianer Zhang', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I191208505', 'display_name': 'Xiamen University', 'ror': 'https://ror.org/00mcjh785', 'country_code': 'CN', 'type': 'education', 'lineage': ['https://openalex.org/I191208505']}], 'countries': ['CN'], 'is_corresponding': False, 'raw_author_name': 'Qian-Er Zhang', 'raw_affiliation_strings': ["State Key Laboratory for Physical Chemistry of Solid Surfaces, Chemistry Department, Xiamen University, Xiamen, 361005, People's Republic of China"], 'affiliations': [{'raw_affiliation_string': "State Key Laboratory for Physical Chemistry of Solid Surfaces, Chemistry Department, Xiamen University, Xiamen, 361005, People's Republic of China", 'institution_ids': ['https://openalex.org/I191208505']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 4330, 'currency': 'USD', 'value_usd': 4330, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 0.562, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 10, 'citation_normalized_percentile': {'value': 0.504269, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 78, 'max': 79}, 'biblio': {'volume': '67', 'issue': '3', 'first_page': '175', 'last_page': '185'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11434', 'display_name': 'Electrochemical Analysis and Applications', 'score': 0.9989, 'subfield': {'id': 'https://openalex.org/subfields/1603', 'display_name': 'Electrochemistry'}, '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/T11434', 'display_name': 'Electrochemical Analysis and Applications', 'score': 0.9989, 'subfield': {'id': 'https://openalex.org/subfields/1603', 'display_name': 'Electrochemistry'}, '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/T12305', 'display_name': 'Cassava research and cyanide', 'score': 0.996, 'subfield': {'id': 'https://openalex.org/subfields/1110', 'display_name': 'Plant Science'}, 'field': {'id': 'https://openalex.org/fields/11', 'display_name': 'Agricultural and Biological Sciences'}, 'domain': {'id': 'https://openalex.org/domains/1', 'display_name': 'Life Sciences'}}, {'id': 'https://openalex.org/T10532', 'display_name': 'Molecular Sensors and Ion Detection', 'score': 0.9951, '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': [], 'concepts': [{'id': 'https://openalex.org/C2778455166', 'wikidata': 'https://www.wikidata.org/wiki/Q55076544', 'display_name': 'Cyanide', 'level': 2, 'score': 0.6534587}, {'id': 'https://openalex.org/C17525397', 'wikidata': 'https://www.wikidata.org/wiki/Q176140', 'display_name': 'Electrode', 'level': 2, 'score': 0.59661585}, {'id': 'https://openalex.org/C544153396', 'wikidata': 'https://www.wikidata.org/wiki/Q11426', 'display_name': 'Metal', 'level': 2, 'score': 0.569628}, {'id': 'https://openalex.org/C150394285', 'wikidata': 'https://www.wikidata.org/wiki/Q180254', 'display_name': 'Adsorption', 'level': 2, 'score': 0.54213804}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.48042774}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.44868624}, {'id': 'https://openalex.org/C159467904', 'wikidata': 'https://www.wikidata.org/wiki/Q2001702', 'display_name': 'Chemical physics', 'level': 1, 'score': 0.394349}, {'id': 'https://openalex.org/C179104552', 'wikidata': 'https://www.wikidata.org/wiki/Q11165', 'display_name': 'Inorganic chemistry', 'level': 1, 'score': 0.3803959}, {'id': 'https://openalex.org/C192562407', 'wikidata': 'https://www.wikidata.org/wiki/Q228736', 'display_name': 'Materials science', 'level': 0, 'score': 0.34781313}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.30873686}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.23413071}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.08234966}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/(sici)1097-461x(1998)67:3<175::aid-qua4>3.0.co;2-s', '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': [], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 40, 'referenced_works': ['https://openalex.org/W156528766', 'https://openalex.org/W1964138955', 'https://openalex.org/W1969739157', 'https://openalex.org/W1970162982', 'https://openalex.org/W1977288429', 'https://openalex.org/W1979945615', 'https://openalex.org/W1981087589', 'https://openalex.org/W1981563378', 'https://openalex.org/W1982438815', 'https://openalex.org/W1987242438', 'https://openalex.org/W1992218721', 'https://openalex.org/W2000836501', 'https://openalex.org/W2001750125', 'https://openalex.org/W2006806329', 'https://openalex.org/W2007330540', 'https://openalex.org/W2012337647', 'https://openalex.org/W2012737121', 'https://openalex.org/W2012910755', 'https://openalex.org/W2020114693', 'https://openalex.org/W2022226641', 'https://openalex.org/W2022745934', 'https://openalex.org/W2023005749', 'https://openalex.org/W2023335220', 'https://openalex.org/W2025514912', 'https://openalex.org/W2030687437', 'https://openalex.org/W2038030945', 'https://openalex.org/W2038267114', 'https://openalex.org/W2038533471', 'https://openalex.org/W2044753581', 'https://openalex.org/W2051905178', 'https://openalex.org/W2055230539', 'https://openalex.org/W2058593089', 'https://openalex.org/W2058707457', 'https://openalex.org/W2065688737', 'https://openalex.org/W2082715288', 'https://openalex.org/W2083527345', 'https://openalex.org/W2085000078', 'https://openalex.org/W2086957099', 'https://openalex.org/W4240590824', 'https://openalex.org/W4246753350'], 'related_works': ['https://openalex.org/W2885178885', 'https://openalex.org/W2806335283', 'https://openalex.org/W2587744446', 'https://openalex.org/W2530704636', 'https://openalex.org/W2321366725', 'https://openalex.org/W2197603782', 'https://openalex.org/W2108891885', 'https://openalex.org/W2047507966', 'https://openalex.org/W2041580446', 'https://openalex.org/W1981255506'], 'abstract_inverted_index': {'International': [0], 'Journal': [1], 'of': [2, 15, 42, 53, 60, 71, 88, 99, 116, 127, 147, 158, 165, 176, 193, 204, 221, 232, 266, 276, 289, 300, 320, 359, 388, 419, 443, 459, 465, 470, 489, 504], 'Quantum': [3], 'ChemistryVolume': [4], '67,': [5], 'Issue': [6], '3': [7], 'p.': [8], '175-185': [9, 526], 'Properties,': [10], 'Dynamics,': [11], 'and': [12, 17, 264, 268, 280, 287, 306, 391, 432, 438, 447, 495], 'Electronic': [13], 'Structure': [14], 'Atoms': [16], 'Molecules': [18], 'Cyanide': [19], 'adsorbed': [20], 'on': [21, 323, 473], 'coinage': [22, 324], 'metal': [23, 325, 493], 'electrodes:': [24], 'A': [25], 'relativistic': [26, 336, 406], 'density': [27, 337], 'functional': [28, 338], 'investigation': [29], 'Meng-Sheng': [30, 34, 135, 139], 'Liao,': [31, 136], 'Corresponding': [32, 137], 'Author': [33, 138], 'Liao': [35, 140], 'State': [36, 82, 110, 141, 187, 215], 'Key': [37, 55, 83, 111, 142, 160, 188, 216], 'Laboratory': [38, 56, 84, 112, 143, 161, 189, 217], 'for': [39, 57, 73, 85, 101, 113, 129, 144, 162, 178, 190, 206, 218, 234, 396, 412, 435], 'Physical': [40, 58, 86, 114, 145, 163, 191, 219], 'Chemistry': [41, 45, 59, 63, 87, 91, 115, 119, 146, 150, 164, 168, 192, 196, 220, 224], 'Solid': [43, 61, 89, 117, 148, 166, 194, 222], 'Surfaces,': [44, 62, 90, 118, 149, 167, 195, 223], 'Department,': [46, 64, 92, 120, 151, 169, 197, 225], 'Xiamen': [47, 49, 65, 67, 93, 95, 121, 123, 152, 154, 170, 172, 198, 200, 226, 228], 'University,': [48, 66, 94, 122, 153, 171, 199, 227], '361005,': [50, 68, 96, 124, 155, 173, 201, 229], "People's": [51, 69, 97, 125, 156, 174, 202, 230], 'Republic': [52, 70, 98, 126, 157, 175, 203, 231], 'ChinaState': [54, 159], 'ChinaSearch': [72, 100, 128, 177, 205, 233], 'more': [74, 102, 130, 179, 207, 235], 'papers': [75, 103, 131, 180, 208, 236], 'by': [76, 104, 132, 181, 209, 237], 'this': [77, 105, 133, 182, 210, 238, 301], 'authorXin': [78, 183], 'Lü,': [79, 184], 'Xin': [80, 185], 'Lü': [81, 186], 'authorQian-Er': [106, 211], 'Zhang,': [107, 212], 'Qian-Er': [108, 213], 'Zhang': [109, 214], 'author': [134, 239], 'First': [240], 'published:': [241], '06': [242], 'December': [243], '1998': [244, 509, 521], 'https://doi.org/10.1002/(SICI)1097-461X(1998)67:3<175::AID-QUA4>3.0.CO;2-SCitations:': [245], '9AboutPDF': [246], 'ToolsRequest': [247], 'permissionExport': [248], 'citationAdd': [249], 'to': [250, 272, 295, 342, 348, 352, 370, 410, 456, 491], 'favoritesTrack': [251], 'citation': [252], 'ShareShare': [253], 'Give': [254], 'accessShare': [255, 258], 'full': [256], 'text': [257], 'full-text': [259, 274, 298], 'accessPlease': [260], 'review': [261], 'our': [262], 'Terms': [263, 286], 'Conditions': [265, 288], 'Use': [267], 'check': [269], 'box': [270], 'below': [271, 294], 'share': [273, 296], 'version': [275, 299], 'article.I': [277], 'have': [278, 331], 'read': [279], 'accept': [281], 'the': [282, 292, 344, 349, 354, 357, 377, 397, 413, 416, 444, 457, 460, 466, 474, 487, 492, 502, 505], 'Wiley': [283, 511], 'Online': [284], 'Library': [285], 'UseShareable': [290], 'LinkUse': [291], 'link': [293], 'a': [297, 312, 335, 360, 372], 'article': [302], 'with': [303, 381, 402], 'your': [304], 'friends': [305], 'colleagues.': [307], 'Learn': [308], 'more.Copy': [309], 'URL': [310], 'Share': [311], 'linkShare': [313], 'onFacebookTwitterLinked': [314], 'InRedditWechat': [315], 'Abstract': [316], 'The': [317, 340, 365, 384, 405, 422, 441, 468], 'adsorptive': [318], 'properties': [319], 'cyanide': [321], '(CN−)': [322], '(M)': [326], 'electrodes': [327, 350], '(M=Cu,': [328], 'Ag,': [329, 437], 'Au)': [330], 'been': [332], 'investigated': [333], 'using': [334], 'method.': [339], 'way': [341], 'model': [343], 'electrochemical': [345], 'potential': [346], 'applied': [347], 'is': [351, 368, 478, 482], 'consider': [353], 'systems': [355], 'in': [356, 375, 400, 415, 486], 'presence': [358], 'perturbative': [361], 'external': [362], 'field': [363], 'F.': [364], 'field-perturbative': [366], 'approach': [367], 'proven': [369], 'be': [371], 'suitable': [373], 'method': [374], 'interpreting': [376], 'observed': [378], 'spectral': [379], 'shifts': [380, 387, 418, 462], 'electrode': [382], 'potential.': [383], 'calculated': [385, 423], 'potential-dependent': [386], 'ωM(SINGLE': [389, 420], 'BOND)CN': [390, 446, 497], 'ωC(SINGLE': [392], 'BOND)M': [393], 'are': [394, 408, 429], 'similar': [395], 'three': [398], 'metals,': [399], 'agreement': [401], 'experiment': [403], 'observations.': [404], 'effects': [407], 'required': [409], 'account': [411], 'similarity': [414], 'frequency': [417, 461], 'BOND)CN.': [421], 'vibrational': [424], 'tuning': [425], 'rates': [426], 'dωC(SINGLE': [427], 'BOND)N/dF': [428], '6.61×10−7,': [430, 431], '5.64×10−7': [433], 'cm−1/(V/cm)': [434], 'M=Cu,': [436], 'Au,': [439], 'respectively.': [440], 'coupling': [442], 'M(SINGLE': [445, 496], 'C(SINGLE': [448], 'BOND)N': [449, 464], 'internal': [450], 'modes': [451], 'contributes': [452], 'significantly': [453], '(about': [454], '25%)': [455], 'size': [458], 'ΔωC(SINGLE': [463], 'ligand.': [467], 'effect': [469], 'electric': [471, 506], 'fields': [472], 'metal(SINGLE': [475], 'BOND)CN−': [476], 'bonding': [477], 'also': [479], 'investigated.': [480], 'It': [481], 'shown': [483], 'that': [484], 'changes': [485], 'magnitude': [488], 'CN−': [490], 'donation': [494], 'bond': [498], 'strength': [499], 'occur': [500], 'under': [501], 'influence': [503], 'field.': [507], '©': [508], 'John': [510], '&': [512], 'Sons,': [513], 'Inc.': [514], 'Int': [515], 'J': [516], 'Quant': [517], 'Chem': [518], '67:': [519], '175–185,': [520], 'Citing': [522], 'Literature': [523], 'Volume67,': [524], 'Issue31998Pages': [525], 'RelatedInformation': [527]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2028355352', 'counts_by_year': [{'year': 2018, 'cited_by_count': 1}, {'year': 2015, 'cited_by_count': 1}], 'updated_date': '2024-12-11T11:49:07.620957', 'created_date': '2016-06-24'}