Publication Information

{'id': 'https://openalex.org/W2128951011', 'doi': 'https://doi.org/10.1002/qua.1703', 'title': 'Experimentation with different thermodynamic cycles used for p<i>K</i><sub><i>a</i></sub> calculations on carboxylic acids using complete basis set and Gaussian‐<i>n</i> models combined with CPCM continuum solvation methods', 'display_name': 'Experimentation with different thermodynamic cycles used for p<i>K</i><sub><i>a</i></sub> calculations on carboxylic acids using complete basis set and Gaussian‐<i>n</i> models combined with CPCM continuum solvation methods', 'publication_year': 2001, 'publication_date': '2001-01-01', 'ids': {'openalex': 'https://openalex.org/W2128951011', 'doi': 'https://doi.org/10.1002/qua.1703', 'mag': '2128951011'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/qua.1703', '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': True, 'oa_status': 'green', 'oa_url': 'https://citeseerx.ist.psu.edu/document?repid=rep1&type=pdf&doi=62a88c57688a85a77a9cfeb701ccef346080e890', 'any_repository_has_fulltext': True}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5078803587', 'display_name': 'Matthew D. Liptak', 'orcid': 'https://orcid.org/0000-0002-4951-6636'}, 'institutions': [{'id': 'https://openalex.org/I188592606', 'display_name': 'Hamilton College', 'ror': 'https://ror.org/05709zb94', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I188592606']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'Matthew D. Liptak', 'raw_affiliation_strings': ['Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323'], 'affiliations': [{'raw_affiliation_string': 'Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323', 'institution_ids': ['https://openalex.org/I188592606']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5052474010', 'display_name': 'George C. Shields', 'orcid': 'https://orcid.org/0000-0003-1287-8585'}, 'institutions': [{'id': 'https://openalex.org/I188592606', 'display_name': 'Hamilton College', 'ror': 'https://ror.org/05709zb94', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I188592606']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'George C. Shields', 'raw_affiliation_strings': ['Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323'], 'affiliations': [{'raw_affiliation_string': 'Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323', 'institution_ids': ['https://openalex.org/I188592606']}]}], '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': 4.925, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 187, 'citation_normalized_percentile': {'value': 0.977299, 'is_in_top_1_percent': False, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 97, 'max': 98}, 'biblio': {'volume': '85', 'issue': '6', 'first_page': '727', 'last_page': '741'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T13013', 'display_name': 'Free Radicals and Antioxidants', 'score': 0.9999, 'subfield': {'id': 'https://openalex.org/subfields/1605', 'display_name': 'Organic Chemistry'}, '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/T13013', 'display_name': 'Free Radicals and Antioxidants', 'score': 0.9999, 'subfield': {'id': 'https://openalex.org/subfields/1605', 'display_name': 'Organic Chemistry'}, '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/T11129', 'display_name': 'Photochemistry and Electron Transfer Studies', 'score': 0.993, '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'}}, {'id': 'https://openalex.org/T11936', 'display_name': 'Chemical and Physical Properties in Aqueous Solutions', 'score': 0.9929, 'subfield': {'id': 'https://openalex.org/subfields/1506', 'display_name': 'Filtration and Separation'}, 'field': {'id': 'https://openalex.org/fields/15', 'display_name': 'Chemical Engineering'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/basis', 'display_name': 'Basis (linear algebra)', 'score': 0.449206}, {'id': 'https://openalex.org/keywords/thermodynamic-integration', 'display_name': 'Thermodynamic integration', 'score': 0.4323014}, {'id': 'https://openalex.org/keywords/implicit-solvation', 'display_name': 'Implicit solvation', 'score': 0.42006308}], 'concepts': [{'id': 'https://openalex.org/C148093993', 'wikidata': 'https://www.wikidata.org/wiki/Q739398', 'display_name': 'Solvation', 'level': 3, 'score': 0.887262}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.6394105}, {'id': 'https://openalex.org/C97355855', 'wikidata': 'https://www.wikidata.org/wiki/Q11473', 'display_name': 'Thermodynamics', 'level': 1, 'score': 0.609437}, {'id': 'https://openalex.org/C65956243', 'wikidata': 'https://www.wikidata.org/wiki/Q2664086', 'display_name': 'Basis set', 'level': 3, 'score': 0.5074367}, {'id': 'https://openalex.org/C12426560', 'wikidata': 'https://www.wikidata.org/wiki/Q189569', 'display_name': 'Basis (linear algebra)', 'level': 2, 'score': 0.449206}, {'id': 'https://openalex.org/C141780669', 'wikidata': 'https://www.wikidata.org/wiki/Q7783161', 'display_name': 'Thermodynamic integration', 'level': 3, 'score': 0.4323014}, {'id': 'https://openalex.org/C163716315', 'wikidata': 'https://www.wikidata.org/wiki/Q901177', 'display_name': 'Gaussian', 'level': 2, 'score': 0.42181462}, {'id': 'https://openalex.org/C64147673', 'wikidata': 'https://www.wikidata.org/wiki/Q6007318', 'display_name': 'Implicit solvation', 'level': 4, 'score': 0.42006308}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.3375722}, {'id': 'https://openalex.org/C121864883', 'wikidata': 'https://www.wikidata.org/wiki/Q677916', 'display_name': 'Statistical physics', 'level': 1, 'score': 0.32448912}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.30684057}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.19711462}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.1804614}, {'id': 'https://openalex.org/C59593255', 'wikidata': 'https://www.wikidata.org/wiki/Q901663', 'display_name': 'Molecular dynamics', 'level': 2, 'score': 0.16111758}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.08269888}, {'id': 'https://openalex.org/C2524010', 'wikidata': 'https://www.wikidata.org/wiki/Q8087', 'display_name': 'Geometry', 'level': 1, 'score': 0.0}], 'mesh': [], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/qua.1703', '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}, {'is_oa': True, 'landing_page_url': 'https://scholar.google.com/scholar?q=10.1002/qua.20686', 'pdf_url': 'https://citeseerx.ist.psu.edu/document?repid=rep1&type=pdf&doi=62a88c57688a85a77a9cfeb701ccef346080e890', 'source': {'id': 'https://openalex.org/S4377196656', 'display_name': 'Furman University Scholar Exchange (Furman University)', 'issn_l': None, 'issn': None, 'is_oa': False, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I86115722', 'host_organization_name': 'Furman University', 'host_organization_lineage': ['https://openalex.org/I86115722'], 'host_organization_lineage_names': ['Furman University'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}], 'best_oa_location': {'is_oa': True, 'landing_page_url': 'https://scholar.google.com/scholar?q=10.1002/qua.20686', 'pdf_url': 'https://citeseerx.ist.psu.edu/document?repid=rep1&type=pdf&doi=62a88c57688a85a77a9cfeb701ccef346080e890', 'source': {'id': 'https://openalex.org/S4377196656', 'display_name': 'Furman University Scholar Exchange (Furman University)', 'issn_l': None, 'issn': None, 'is_oa': False, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I86115722', 'host_organization_name': 'Furman University', 'host_organization_lineage': ['https://openalex.org/I86115722'], 'host_organization_lineage_names': ['Furman University'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}, 'sustainable_development_goals': [{'display_name': 'Affordable and clean energy', 'score': 0.51, 'id': 'https://metadata.un.org/sdg/7'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 70, 'referenced_works': ['https://openalex.org/W150677383', 'https://openalex.org/W1582796594', 'https://openalex.org/W1894245352', 'https://openalex.org/W1965725481', 'https://openalex.org/W1966537427', 'https://openalex.org/W1967369522', 'https://openalex.org/W1969190997', 'https://openalex.org/W1972225177', 'https://openalex.org/W1973876874', 'https://openalex.org/W1974795700', 'https://openalex.org/W1977012521', 'https://openalex.org/W1981745234', 'https://openalex.org/W1987702006', 'https://openalex.org/W1989761868', 'https://openalex.org/W1992680939', 'https://openalex.org/W1996469316', 'https://openalex.org/W1998667112', 'https://openalex.org/W1998725642', 'https://openalex.org/W1999248820', 'https://openalex.org/W2000576171', 'https://openalex.org/W2001242533', 'https://openalex.org/W2002100393', 'https://openalex.org/W2004333877', 'https://openalex.org/W2009816858', 'https://openalex.org/W2011848674', 'https://openalex.org/W2012982996', 'https://openalex.org/W2016325312', 'https://openalex.org/W2019256909', 'https://openalex.org/W2021502908', 'https://openalex.org/W2022950330', 'https://openalex.org/W2023139079', 'https://openalex.org/W2025459548', 'https://openalex.org/W2028324262', 'https://openalex.org/W2029867653', 'https://openalex.org/W2036324186', 'https://openalex.org/W2038083805', 'https://openalex.org/W2038147275', 'https://openalex.org/W2040195084', 'https://openalex.org/W2041622161', 'https://openalex.org/W2044721256', 'https://openalex.org/W2044961513', 'https://openalex.org/W2048563399', 'https://openalex.org/W2050546408', 'https://openalex.org/W2052573265', 'https://openalex.org/W2058834481', 'https://openalex.org/W2058848030', 'https://openalex.org/W2063805533', 'https://openalex.org/W2066745269', 'https://openalex.org/W2074980249', 'https://openalex.org/W2075730114', 'https://openalex.org/W2076963604', 'https://openalex.org/W2078277930', 'https://openalex.org/W2078949482', 'https://openalex.org/W2084237415', 'https://openalex.org/W2085908573', 'https://openalex.org/W2086505034', 'https://openalex.org/W2090018671', 'https://openalex.org/W2091431720', 'https://openalex.org/W2093058753', 'https://openalex.org/W2095474273', 'https://openalex.org/W2104270638', 'https://openalex.org/W2108749034', 'https://openalex.org/W2133627924', 'https://openalex.org/W2169655552', 'https://openalex.org/W2342556788', 'https://openalex.org/W2950555776', 'https://openalex.org/W4229709053', 'https://openalex.org/W4242320431', 'https://openalex.org/W4242756748', 'https://openalex.org/W4251227784'], 'related_works': ['https://openalex.org/W4323037679', 'https://openalex.org/W3175840220', 'https://openalex.org/W3013936760', 'https://openalex.org/W2323570257', 'https://openalex.org/W2122685069', 'https://openalex.org/W2116929165', 'https://openalex.org/W2089507369', 'https://openalex.org/W2048341727', 'https://openalex.org/W1979687764', 'https://openalex.org/W1966793603'], 'abstract_inverted_index': {'Abstract': [0], 'Complete': [1], 'basis': [2, 90, 229], 'set': [3, 91, 230], 'and': [4, 12, 110, 134, 143, 148, 226], 'Gaussian‐': [5], 'n': [6], 'methods': [7, 23, 93, 237], 'were': [8, 38], 'combined': [9, 66, 232], 'with': [10, 67, 85, 103, 233], 'Barone': [11], "Cossi's": [13], 'implementation': [14], 'of': [15, 46, 53, 55, 76, 107, 113, 146, 169, 171, 187, 189, 199, 223], 'the': [16, 50, 131, 135, 160, 166, 183, 200, 205, 214, 227, 234], 'polarizable': [17], 'conductor': [18], 'model': [19], '(CPCM)': [20], 'continuum': [21], 'solvation': [22, 54, 118, 170, 236], 'to': [24, 79, 95, 121, 179, 244], 'calculate': [25, 80, 96, 122], 'p': [26, 81, 239, 249], 'K': [27, 82, 240, 250], 'a': [28, 68, 83, 139, 172, 241, 248, 251], 'values': [29, 84, 242], 'for': [30, 49, 70], 'six': [31], 'carboxylic': [32], 'acids.': [33], 'Four': [34], 'different': [35], 'thermodynamic': [36], 'cycles': [37, 153], 'considered': [39], 'in': [40, 159, 204, 209], 'this': [41], 'work.': [42], 'An': [43], 'experimental': [44, 184], 'value': [45, 69], '−264.61': [47], 'kcal/mol': [48, 109], 'free': [51, 98, 124, 167, 185], 'energy': [52, 168, 186], 'H': [56], '+': [57, 63, 74], ',': [58], 'Δ': [59], 'G': [60, 71], 's': [61], '(H': [62, 73], '),': [64], 'was': [65], 'gas': [72], ')': [75], '−6.28': [77], 'kcal/mol,': [78, 150], 'cycle': [86, 161, 224], '1.': [87], 'The': [88, 116, 221], 'complete': [89, 228], 'gas‐phase': [92, 97, 132], 'used': [94, 120, 203], 'energies': [99, 125], 'are': [100, 126, 162], 'very': [101], 'accurate,': [102], 'mean': [104, 140], 'unsigned': [105, 141], 'errors': [106], '0.3': [108], 'standard': [111, 144, 201], 'deviations': [112], '0.4': [114, 147], 'kcal/mol.': [115], 'CPCM': [117, 235], 'calculations': [119], 'condensed‐phase': [123], 'slightly': [127], 'less': [128, 245], 'accurate': [129, 164, 181, 243], 'than': [130, 246], 'models,': [133], 'best': [136], 'method': [137], 'has': [138], 'error': [142], 'deviation': [145], '0.5': [149], 'respectively.': [151], 'Thermodynamic': [152], 'that': [154], 'include': [155], 'an': [156, 197], 'explicit': [157], 'water': [158, 173, 190], 'not': [163, 212], 'when': [165, 182, 216], 'molecule': [174], 'is': [175, 191, 196], 'used,': [176], 'but': [177], 'appear': [178], 'become': [180], 'vaporization': [188], 'used.': [192], 'This': [193], 'apparent': [194], 'improvement': [195], 'artifact': [198], 'state': [202], 'calculation.': [206], 'Geometry': [207], 'relaxation': [208], 'solution': [210], 'does': [211], 'improve': [213], 'results': [215], 'using': [217], 'these': [218], 'later': [219], 'cycles.': [220], 'use': [222], '1': [225], 'models': [231], 'yielded': [238], 'half': [247], 'unit.': [252], '©': [253], '2001': [254, 264], 'John': [255], 'Wiley': [256], '&amp;': [257], 'Sons,': [258], 'Inc.': [259], 'Int': [260], 'J': [261], 'Quantum': [262], 'Chem,': [263]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2128951011', 'counts_by_year': [{'year': 2024, 'cited_by_count': 8}, {'year': 2023, 'cited_by_count': 4}, {'year': 2022, 'cited_by_count': 4}, {'year': 2021, 'cited_by_count': 1}, {'year': 2020, 'cited_by_count': 4}, {'year': 2019, 'cited_by_count': 6}, {'year': 2018, 'cited_by_count': 7}, {'year': 2017, 'cited_by_count': 8}, {'year': 2016, 'cited_by_count': 6}, {'year': 2015, 'cited_by_count': 8}, {'year': 2014, 'cited_by_count': 12}, {'year': 2013, 'cited_by_count': 15}, {'year': 2012, 'cited_by_count': 9}], 'updated_date': '2024-12-29T13:46:23.498710', 'created_date': '2016-06-24'}