Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2038481273', 'doi': 'https://doi.org/10.1021/jp027663i', 'title': 'A Density Functional Theory Study of Catalytic <i>trans-</i>Esterification by <i>tert</i>-Butoxide MgAl Anionic Clays', 'display_name': 'A Density Functional Theory Study of Catalytic <i>trans-</i>Esterification by <i>tert</i>-Butoxide MgAl Anionic Clays', 'publication_year': 2003, 'publication_date': '2003-03-20', 'ids': {'openalex': 'https://openalex.org/W2038481273', 'doi': 'https://doi.org/10.1021/jp027663i', 'mag': '2038481273'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/jp027663i', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S185621672', 'display_name': 'The Journal of Physical Chemistry B', 'issn_l': '1520-5207', 'issn': ['1520-5207', '1520-6106'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], '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/A5046691315', 'display_name': 'H. Chris Greenwell', 'orcid': 'https://orcid.org/0000-0001-5719-8415'}, 'institutions': [{'id': 'https://openalex.org/I45129253', 'display_name': 'University College London', 'ror': 'https://ror.org/02jx3x895', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I124357947', 'https://openalex.org/I45129253']}, {'id': 'https://openalex.org/I241749', 'display_name': 'University of Cambridge', 'ror': 'https://ror.org/013meh722', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I241749']}], 'countries': ['GB'], 'is_corresponding': False, 'raw_author_name': 'H. Chris Greenwell', 'raw_affiliation_strings': ['Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ', 'institution_ids': ['https://openalex.org/I45129253', 'https://openalex.org/I241749']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5041011370', 'display_name': 'Stephen Stackhouse', 'orcid': 'https://orcid.org/0000-0001-7605-3510'}, 'institutions': [{'id': 'https://openalex.org/I45129253', 'display_name': 'University College London', 'ror': 'https://ror.org/02jx3x895', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I124357947', 'https://openalex.org/I45129253']}, {'id': 'https://openalex.org/I241749', 'display_name': 'University of Cambridge', 'ror': 'https://ror.org/013meh722', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I241749']}], 'countries': ['GB'], 'is_corresponding': False, 'raw_author_name': 'Stephen Stackhouse', 'raw_affiliation_strings': ['Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ', 'institution_ids': ['https://openalex.org/I45129253', 'https://openalex.org/I241749']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5066453821', 'display_name': 'Peter V. Coveney', 'orcid': 'https://orcid.org/0000-0002-8787-7256'}, 'institutions': [{'id': 'https://openalex.org/I45129253', 'display_name': 'University College London', 'ror': 'https://ror.org/02jx3x895', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I124357947', 'https://openalex.org/I45129253']}, {'id': 'https://openalex.org/I241749', 'display_name': 'University of Cambridge', 'ror': 'https://ror.org/013meh722', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I241749']}], 'countries': ['GB'], 'is_corresponding': False, 'raw_author_name': 'Peter V. Coveney', 'raw_affiliation_strings': ['Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ', 'institution_ids': ['https://openalex.org/I45129253', 'https://openalex.org/I241749']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5075842984', 'display_name': 'William Jones', 'orcid': 'https://orcid.org/0000-0002-4690-4852'}, 'institutions': [{'id': 'https://openalex.org/I45129253', 'display_name': 'University College London', 'ror': 'https://ror.org/02jx3x895', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I124357947', 'https://openalex.org/I45129253']}, {'id': 'https://openalex.org/I241749', 'display_name': 'University of Cambridge', 'ror': 'https://ror.org/013meh722', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I241749']}], 'countries': ['GB'], 'is_corresponding': False, 'raw_author_name': 'William Jones', 'raw_affiliation_strings': ['Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, U.K. CB2 1EW, and Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London, U. K. WC1H 0AJ', 'institution_ids': ['https://openalex.org/I45129253', 'https://openalex.org/I241749']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 2, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': 2.061, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 57, 'citation_normalized_percentile': {'value': 0.805442, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 93, 'max': 94}, 'biblio': {'volume': '107', 'issue': '15', 'first_page': '3476', 'last_page': '3485'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11940', 'display_name': 'Layered Double Hydroxides Synthesis and Applications', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T11940', 'display_name': 'Layered Double Hydroxides Synthesis and Applications', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10735', 'display_name': 'Mesoporous Materials and Catalysis', 'score': 0.9854, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T12875', 'display_name': 'Thermal Expansion and Ionic Conductivity', 'score': 0.9839, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/layered-double-hydroxides', 'display_name': 'Layered double hydroxides', 'score': 0.7200352}, {'id': 'https://openalex.org/keywords/base', 'display_name': 'Base (topology)', 'score': 0.5159124}], 'concepts': [{'id': 'https://openalex.org/C161790260', 'wikidata': 'https://www.wikidata.org/wiki/Q82264', 'display_name': 'Catalysis', 'level': 2, 'score': 0.7877742}, {'id': 'https://openalex.org/C2775896084', 'wikidata': 'https://www.wikidata.org/wiki/Q425597', 'display_name': 'Hydroxide', 'level': 2, 'score': 0.7508203}, {'id': 'https://openalex.org/C2778002958', 'wikidata': 'https://www.wikidata.org/wiki/Q17078098', 'display_name': 'Layered double hydroxides', 'level': 3, 'score': 0.7200352}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.7059854}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.67772543}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.6176789}, {'id': 'https://openalex.org/C2781442258', 'wikidata': 'https://www.wikidata.org/wiki/Q46310', 'display_name': 'Ab initio', 'level': 2, 'score': 0.5739594}, {'id': 'https://openalex.org/C42058472', 'wikidata': 'https://www.wikidata.org/wiki/Q810214', 'display_name': 'Base (topology)', 'level': 2, 'score': 0.5159124}, {'id': 'https://openalex.org/C179104552', 'wikidata': 'https://www.wikidata.org/wiki/Q11165', 'display_name': 'Inorganic chemistry', 'level': 1, 'score': 0.4041797}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.39453214}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.22885609}, {'id': 'https://openalex.org/C134306372', 'wikidata': 'https://www.wikidata.org/wiki/Q7754', 'display_name': 'Mathematical analysis', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/jp027663i', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S185621672', 'display_name': 'The Journal of Physical Chemistry B', 'issn_l': '1520-5207', 'issn': ['1520-5207', '1520-6106'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], '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': 28, 'referenced_works': ['https://openalex.org/W1964930589', 'https://openalex.org/W1979378466', 'https://openalex.org/W1981368803', 'https://openalex.org/W1985370349', 'https://openalex.org/W2001603523', 'https://openalex.org/W2022670092', 'https://openalex.org/W2026499089', 'https://openalex.org/W2028235422', 'https://openalex.org/W2032019286', 'https://openalex.org/W2036545530', 'https://openalex.org/W2038872193', 'https://openalex.org/W2048884514', 'https://openalex.org/W2052637367', 'https://openalex.org/W2060684253', 'https://openalex.org/W2064757855', 'https://openalex.org/W2083595698', 'https://openalex.org/W2086825446', 'https://openalex.org/W2087585288', 'https://openalex.org/W2090129255', 'https://openalex.org/W2091147241', 'https://openalex.org/W2095139003', 'https://openalex.org/W2105842420', 'https://openalex.org/W2112847883', 'https://openalex.org/W2330236475', 'https://openalex.org/W2334290654', 'https://openalex.org/W2409392666', 'https://openalex.org/W4229731655', 'https://openalex.org/W626024844'], 'related_works': ['https://openalex.org/W942818783', 'https://openalex.org/W4367664831', 'https://openalex.org/W3111644821', 'https://openalex.org/W2955971162', 'https://openalex.org/W2199971242', 'https://openalex.org/W2088824255', 'https://openalex.org/W2082203849', 'https://openalex.org/W2081339712', 'https://openalex.org/W2038188262', 'https://openalex.org/W1983306322'], 'abstract_inverted_index': {'We': [0, 92], 'use': [1], 'ab': [2], 'initio': [3], 'plane-wave': [4], 'density': [5], 'functional': [6, 200], 'theory': [7], '(PW-DFT)': [8], 'to': [9, 33, 49, 111], 'investigate,': [10], 'for': [11, 39, 83, 223], 'the': [12, 84, 127, 130, 138, 154, 168, 177, 181, 188, 217, 220, 224], 'first': [13], 'time,': [14], 'prospective': [15], 'solid': [16, 36], 'base': [17, 37], 'catalytic': [18, 212], 'pathways': [19], 'within': [20, 104], 'anionic': [21], 'clays.': [22], 'MgAl-layered': [23], 'double': [24], 'hydroxides': [25], '(LDHs)': [26], 'intercalated': [27, 203], 'with': [28, 90, 120, 147, 167, 198], 'tert-butoxide': [29], 'anions': [30], 'are': [31], 'known': [32], 'be': [34], 'excellent': [35], 'catalysts': [38], 'a': [40, 51, 95, 142, 205], 'wide': [41], 'range': [42], 'of': [43, 88, 97, 102, 126, 132, 160, 172, 187, 219, 226], 'reactions.': [44], 'PW-DFT': [45, 221], 'is': [46, 118, 141], 'used': [47], 'here': [48], 'investigate': [50], 'reaction': [52, 87], 'mechanism': [53], 'proposed': [54], 'by': [55], 'Choudary': [56], 'et': [57], 'al.': [58], '(Choudary,': [59], 'B.': [60], 'M.;': [61], 'Kantam,': [62], 'M.': [63], 'L.;': [64, 72], 'Reddy,': [65], 'C.': [66], 'V.;': [67], 'Aranganathan,': [68], 'S.;': [69], 'Santhi,': [70], 'P.': [71], 'Figueras,': [73], 'F.': [74], 'J.': [75], 'Mol.': [76], 'Catal.': [77], 'A': [78], 'Chem.': [79], '2000,': [80], '159,': [81], '411−416)': [82], 'LDH-t-butoxide-catalyzed': [85], 'transesterification': [86], 'methylacetoacetate': [89], 'prop-2-en-1-ol.': [91], 'have': [93], 'studied': [94], 'variety': [96], 'plausible': [98], 'orientations': [99], 'and': [100, 123, 135, 180, 210], 'interactions': [101, 175], 'molecules': [103, 151, 197], 'this': [105], 'host−guest': [106], 'system.': [107], 'Our': [108, 214], 'study': [109, 215, 225], 'leads': [110], 'our': [112], 'postulating': [113], 'an': [114], 'alternative': [115], 'mechanism,': [116], 'which': [117], 'consistent': [119], 'both': [121], 'simulation': [122], 'experiment.': [124], 'Regeneration': [125], 'catalyst': [128, 140], 'requires': [129], 'presence': [131, 159], 'interlayer': [133, 161, 170, 189], 'water': [134, 162], 'indicates': [136], 'that': [137], 'active': [139], 'hydroxide': [143, 164], 'charge': [144], 'balanced': [145], 'LDH,': [146], 'neutral': [148], 'tert-butyl': [149], 'alcohol': [150], 'present': [152], 'in': [153, 191, 194, 204], 'LDH': [155, 178], 'host': [156, 179], 'interlayer.': [157], 'The': [158, 184], 'and/or': [163], 'anions,': [165], 'coupled': [166], 'variable': [169], 'spacing': [171], 'LDHs,': [173], 'facilitates': [174], 'between': [176], 'guest': [182], 'species.': [183], 'hydrophobic': [185], 'nature': [186], 'region': [190], 'organo-LDHs': [192], 'results': [193], 'organic': [195], 'substrate': [196], 'polar': [199], 'groups': [201], 'being': [202], 'preferred': [206], 'orientation,': [207], 'facilitating': [208], 'reactions': [209], 'promoting': [211], 'behavior.': [213], 'illustrates': [216], 'viability': [218], 'method': [222], 'these': [227], 'systems.': [228]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2038481273', 'counts_by_year': [{'year': 2022, 'cited_by_count': 1}, {'year': 2021, 'cited_by_count': 1}, {'year': 2020, 'cited_by_count': 2}, {'year': 2018, 'cited_by_count': 2}, {'year': 2017, 'cited_by_count': 4}, {'year': 2016, 'cited_by_count': 3}, {'year': 2015, 'cited_by_count': 2}, {'year': 2014, 'cited_by_count': 1}, {'year': 2012, 'cited_by_count': 1}], 'updated_date': '2024-12-10T12:11:08.454319', 'created_date': '2016-06-24'}