{"id":"https://openalex.org/W3005142155","doi":"https://doi.org/10.1002/jcc.26161","title":"Systematic microsolvation approach with a cluster\u2010continuum scheme and conformational sampling","display_name":"Systematic microsolvation approach with a cluster\u2010continuum scheme and conformational sampling","publication_year":2020,"publication_date":"2020-02-06","ids":{"openalex":"https://openalex.org/W3005142155","doi":"https://doi.org/10.1002/jcc.26161","mag":"3005142155","pmid":"https://pubmed.ncbi.nlm.nih.gov/32027384"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.26161","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26161","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["arxiv","crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1909.06664","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Gregor N. Simm","orcid":null},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Gregor N. Simm","raw_affiliation_strings":["Laboratory of Physical Chemistry ETH Z\u00fcrich  Z\u00fcrich Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry ETH Z\u00fcrich  Z\u00fcrich Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Paul L. T\u00fcrtscher","orcid":null},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Paul L. T\u00fcrtscher","raw_affiliation_strings":["Laboratory of Physical Chemistry ETH Z\u00fcrich  Z\u00fcrich Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry ETH Z\u00fcrich  Z\u00fcrich Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"last","author":{"id":null,"display_name":"Markus Reiher","orcid":"https://orcid.org/0000-0002-9508-1565"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Markus Reiher","raw_affiliation_strings":["Laboratory of Physical Chemistry ETH Z\u00fcrich  Z\u00fcrich Switzerland"],"raw_orcid":"https://orcid.org/0000-0002-9508-1565","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry ETH Z\u00fcrich  Z\u00fcrich Switzerland","institution_ids":["https://openalex.org/I35440088"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I35440088"],"apc_list":{"value":4300,"currency":"USD","value_usd":4300},"apc_paid":null,"fwci":5.6892,"has_fulltext":false,"cited_by_count":82,"citation_normalized_percentile":{"value":0.96925401,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"41","issue":"12","first_page":"1144","last_page":"1155"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.12380000203847885,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.12380000203847885,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.10540000349283218,"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":"Spectroscopy and Quantum Chemical Studies","score":0.10270000249147415,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.7014999985694885},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.6204000115394592},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.5324000120162964},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5271000266075134},{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.5230000019073486},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.5175999999046326},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.47360000014305115},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.4715000092983246},{"id":"https://openalex.org/keywords/observable","display_name":"Observable","score":0.4675000011920929}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7014999985694885},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.6204000115394592},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.5324000120162964},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5271000266075134},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.5230000019073486},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.5175999999046326},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5120000243186951},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5078999996185303},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5073999762535095},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.47360000014305115},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.4715000092983246},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46970000863075256},{"id":"https://openalex.org/C32848918","wikidata":"https://www.wikidata.org/wiki/Q845789","display_name":"Observable","level":2,"score":0.4675000011920929},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.365200012922287},{"id":"https://openalex.org/C77618280","wikidata":"https://www.wikidata.org/wiki/Q1155772","display_name":"Scheme (mathematics)","level":2,"score":0.34470000863075256},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.34470000863075256},{"id":"https://openalex.org/C33676613","wikidata":"https://www.wikidata.org/wiki/Q13415176","display_name":"Dimension (graph theory)","level":2,"score":0.3443000018596649},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.32739999890327454},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.32170000672340393},{"id":"https://openalex.org/C52740198","wikidata":"https://www.wikidata.org/wiki/Q1539564","display_name":"Importance sampling","level":3,"score":0.3077999949455261},{"id":"https://openalex.org/C130979935","wikidata":"https://www.wikidata.org/wiki/Q568954","display_name":"Ansatz","level":2,"score":0.29109999537467957},{"id":"https://openalex.org/C43214815","wikidata":"https://www.wikidata.org/wiki/Q7310987","display_name":"Reliability (semiconductor)","level":3,"score":0.2904999852180481},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.2872999906539917},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2800000011920929},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.27889999747276306},{"id":"https://openalex.org/C132439834","wikidata":"https://www.wikidata.org/wiki/Q7559035","display_name":"Solvent effects","level":3,"score":0.2736000120639801},{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.26820001006126404},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.2637999951839447},{"id":"https://openalex.org/C73000952","wikidata":"https://www.wikidata.org/wiki/Q17007827","display_name":"Discretization","level":2,"score":0.262800008058548},{"id":"https://openalex.org/C128747166","wikidata":"https://www.wikidata.org/wiki/Q7881414","display_name":"Umbrella sampling","level":3,"score":0.26190000772476196},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.26030001044273376},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.2597000002861023}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/jcc.26161","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26161","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:32027384","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32027384","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:1909.06664","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1909.06664","pdf_url":"https://arxiv.org/pdf/1909.06664","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1909.06664","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1909.06664","pdf_url":"https://arxiv.org/pdf/1909.06664","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2469249218","display_name":"Exhaustive First-Principles Exploration of Chemical Reaction Networks for Catalysis Design","funder_award_id":"182400","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":100,"referenced_works":["https://openalex.org/W28460625","https://openalex.org/W1564105979","https://openalex.org/W1596574470","https://openalex.org/W1650728208","https://openalex.org/W1968044873","https://openalex.org/W1968392598","https://openalex.org/W1968511284","https://openalex.org/W1972579534","https://openalex.org/W1977672490","https://openalex.org/W1983329101","https://openalex.org/W1985523103","https://openalex.org/W1986474391","https://openalex.org/W1988091937","https://openalex.org/W1991803932","https://openalex.org/W1995378733","https://openalex.org/W1997151511","https://openalex.org/W1997277786","https://openalex.org/W2006668202","https://openalex.org/W2011301426","https://openalex.org/W2011314414","https://openalex.org/W2019066397","https://openalex.org/W2020278186","https://openalex.org/W2022737610","https://openalex.org/W2023390323","https://openalex.org/W2023817726","https://openalex.org/W2025624195","https://openalex.org/W2029882267","https://openalex.org/W2035220448","https://openalex.org/W2036431015","https://openalex.org/W2038135746","https://openalex.org/W2039559098","https://openalex.org/W2042734524","https://openalex.org/W2043454078","https://openalex.org/W2045422146","https://openalex.org/W2047937197","https://openalex.org/W2049171834","https://openalex.org/W2055563809","https://openalex.org/W2058848030","https://openalex.org/W2064596479","https://openalex.org/W2065377007","https://openalex.org/W2067718414","https://openalex.org/W2069621872","https://openalex.org/W2071242009","https://openalex.org/W2073328513","https://openalex.org/W2089046570","https://openalex.org/W2092157292","https://openalex.org/W2092187757","https://openalex.org/W2094600585","https://openalex.org/W2095474273","https://openalex.org/W2096747776","https://openalex.org/W2101958915","https://openalex.org/W2106589640","https://openalex.org/W2110872379","https://openalex.org/W2111654081","https://openalex.org/W2119547517","https://openalex.org/W2122835650","https://openalex.org/W2130351381","https://openalex.org/W2140506809","https://openalex.org/W2152991720","https://openalex.org/W2153738830","https://openalex.org/W2155155530","https://openalex.org/W2155273994","https://openalex.org/W2158955044","https://openalex.org/W2229803905","https://openalex.org/W2254928375","https://openalex.org/W2293250439","https://openalex.org/W2314505583","https://openalex.org/W2318430920","https://openalex.org/W2318709803","https://openalex.org/W2323808292","https://openalex.org/W2324958041","https://openalex.org/W2328622940","https://openalex.org/W2329762854","https://openalex.org/W2333243596","https://openalex.org/W2342249984","https://openalex.org/W2479926457","https://openalex.org/W2543252439","https://openalex.org/W2602339351","https://openalex.org/W2618578095","https://openalex.org/W2754099001","https://openalex.org/W2770447879","https://openalex.org/W2784210081","https://openalex.org/W2785112969","https://openalex.org/W2791817127","https://openalex.org/W2795271093","https://openalex.org/W2800616416","https://openalex.org/W2804659227","https://openalex.org/W2805315383","https://openalex.org/W2806874791","https://openalex.org/W2807843198","https://openalex.org/W2885743122","https://openalex.org/W2896745850","https://openalex.org/W2898058922","https://openalex.org/W2908903212","https://openalex.org/W2947121332","https://openalex.org/W2947620510","https://openalex.org/W2964245316","https://openalex.org/W3005892601","https://openalex.org/W6600252596","https://openalex.org/W6602022796"],"related_works":[],"abstract_inverted_index":{"Solvation":[0],"is":[1,94],"a":[2],"notoriously":[3],"difficult":[4],"and":[5,20,34,53,74,84,103],"nagging":[6],"problem":[7],"for":[8,72],"the":[9,16,87,98,101,106],"rigorous":[10],"theoretical":[11],"description":[12],"of":[13,22,77,100,105,108],"chemistry":[14],"in":[15,86],"liquid":[17],"phase.":[18],"Successes":[19],"failures":[21],"various":[23],"approaches":[24],"ranging":[25],"from":[26],"implicit":[27],"solvation":[28],"modeling":[29,38],"through":[30],"dielectric":[31],"continuum":[32],"embedding":[33],"microsolvated":[35],"quantum":[36,50],"chemical":[37,51],"to":[39,60],"explicit":[40,56],"molecular":[41],"dynamics":[42],"highlight":[43],"this":[44,62,66],"situation.":[45],"Here,":[46],"we":[47,68],"focus":[48],"on":[49],"microsolvation":[52,76],"discuss":[54],"an":[55,70],"conformational":[57,82],"sampling":[58,83],"ansatz":[59],"make":[61],"approach":[63],"systematic.":[64],"For":[65],"purpose,":[67],"introduce":[69],"algorithm":[71],"rolling":[73],"automated":[75],"solutes.":[78],"Our":[79],"protocol":[80],"takes":[81],"rearrangements":[85],"solvent":[88],"shell":[89],"into":[90],"account.":[91],"Its":[92],"reliability":[93],"assessed":[95],"by":[96],"monitoring":[97],"evolution":[99],"spread":[102],"average":[104],"observables":[107],"interest.":[109]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":16},{"year":2023,"cited_by_count":16},{"year":2022,"cited_by_count":14},{"year":2021,"cited_by_count":14},{"year":2020,"cited_by_count":3}],"updated_date":"2026-08-28T12:50:07.497085","created_date":"2020-02-14T00:00:00"}
