{"id":"https://openalex.org/W2034556444","doi":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1682::aid-jcc10>3.0.co;2-k","title":"Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: II. Electrostatic potentials inside the molecular van der Waals envelope","display_name":"Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: II. Electrostatic potentials inside the molecular van der Waals envelope","publication_year":1997,"publication_date":"1997-10-01","ids":{"openalex":"https://openalex.org/W2034556444","doi":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1682::aid-jcc10>3.0.co;2-k","mag":"2034556444"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199710)18:13<1682::aid-jcc10>3.0.co;2-k","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1682::aid-jcc10>3.0.co;2-k","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":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5024134909","display_name":"Dennis S. Marynick","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Dennis S. Marynick","raw_affiliation_strings":["Valerian Software, 3058 Creekview Drive, Grapevine, Texas 76051"],"affiliations":[{"raw_affiliation_string":"Valerian Software, 3058 Creekview Drive, Grapevine, Texas 76051","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5024134909"],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.5176,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.60902067,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"18","issue":"13","first_page":"1682","last_page":"1693"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9994999766349792,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7694231867790222},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6512812376022339},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.6358698606491089},{"id":"https://openalex.org/keywords/maxima-and-minima","display_name":"Maxima and minima","score":0.5962492823600769},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5694051384925842},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.5592686533927917},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5293135046958923},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.495201975107193},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.457502156496048},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.39760076999664307},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.36144137382507324},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.31206753849983215},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.2688767611980438},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2184232771396637},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.06713971495628357},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.06264758110046387}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7694231867790222},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6512812376022339},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.6358698606491089},{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.5962492823600769},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5694051384925842},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5592686533927917},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5293135046958923},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.495201975107193},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.457502156496048},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.39760076999664307},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.36144137382507324},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.31206753849983215},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2688767611980438},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2184232771396637},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.06713971495628357},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06264758110046387},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199710)18:13<1682::aid-jcc10>3.0.co;2-k","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1682::aid-jcc10>3.0.co;2-k","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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W278503089","https://openalex.org/W604621907","https://openalex.org/W1005476206","https://openalex.org/W1972116396","https://openalex.org/W1976161355","https://openalex.org/W1988080518","https://openalex.org/W1989459332","https://openalex.org/W1990557318","https://openalex.org/W2013359046","https://openalex.org/W2020506789","https://openalex.org/W2022950330","https://openalex.org/W2035730339","https://openalex.org/W2039604139","https://openalex.org/W2042643389","https://openalex.org/W2045137137","https://openalex.org/W2046869796","https://openalex.org/W2063831812","https://openalex.org/W2074934067","https://openalex.org/W2081847959","https://openalex.org/W2086773863","https://openalex.org/W2095474273","https://openalex.org/W2102537419","https://openalex.org/W2105564187","https://openalex.org/W2107029002","https://openalex.org/W2110500931","https://openalex.org/W2124167501","https://openalex.org/W2137056475","https://openalex.org/W2138522218","https://openalex.org/W2140020886","https://openalex.org/W2151334055","https://openalex.org/W2273928876","https://openalex.org/W3005505141","https://openalex.org/W4252199871","https://openalex.org/W4285719527","https://openalex.org/W4311831883"],"related_works":["https://openalex.org/W2375684291","https://openalex.org/W2354676191","https://openalex.org/W3188646203","https://openalex.org/W136674370","https://openalex.org/W2909957174","https://openalex.org/W2105527480","https://openalex.org/W4320035781","https://openalex.org/W2052387497","https://openalex.org/W4246278799","https://openalex.org/W2050203848"],"abstract_inverted_index":{"In":[0,71],"part":[1],"I":[2],"of":[3,19,26,47,59,64,76,85,103,118,129,142,148,156],"this":[4,72],"series,":[5],"the":[6,17,74,77,81,114,137,145,176],"PESP":[7,43,78,112,162],"(parameterized":[8],"electrostatic":[9,163],"potential)":[10],"method":[11,79],"was":[12],"described":[13],"and":[14,28,36,96,106,116,132,139,159],"applied":[15],"to":[16,80,122,127,153],"calculation":[18],"electrostatic-potential-derived":[20],"charges":[21],"for":[22],"a":[23,57,101],"wide":[24],"variety":[25],"organic":[27,149],"inorganic":[29],"systems.":[30],"Based":[31],"on":[32],"PRDDO/M":[33],"wave":[34],"functions":[35],"parameterized":[37],"against":[38],"ab":[39,51,68],"initio":[40,52,69],"MP2/6-31G**":[41,177],"calculations,":[42,54],"is":[44,98],"an":[45,123,154],"order":[46],"magnitude":[48],"faster":[49],"than":[50],"STO-3G":[53],"while":[55],"achieving":[56],"level":[58],"accuracy":[60,125,155],"that":[61,63],"rivals":[62],"far":[65],"more":[66],"sophisticated":[67],"methods.":[70],"study,":[73],"application":[75],"high":[82],"potential":[83,164],"regions":[84,147],"molecules":[86,105,150],"containing":[87],"H,":[88],"C,":[89],"N,":[90],"O,":[91],"F,":[92],"P,":[93],"S,":[94],"Cl,":[95],"Br":[97],"described.":[99],"For":[100],"collection":[102],"48":[104],"55":[107],"distinct":[108],"lone":[109,119],"pair":[110,120],"minima,":[111],"yields":[113],"location":[115,138],"depth":[117],"minima":[121,143],"average":[124],"(relative":[126],"MP2/6-31G**)":[128],"0.03":[130],"\u00c5":[131,158],"2.5":[133],"kcal/mol,":[134],"respectively.":[135],"Similarly,":[136],"well":[140],"depths":[141],"in":[144,167],"\u03c0":[146],"are":[151],"calculated":[152],"0.08":[157],"1.5":[160],"kcal/mol.":[161],"maps":[165],"are,":[166],"some":[168],"cases,":[169],"virtually":[170],"indistinguishable":[171],"from":[172],"those":[173],"obtained":[174],"at":[175],"level.":[178],"\u00a9":[179],"1997":[180,191],"John":[181],"Wiley":[182],"&":[183],"Sons,":[184],"Inc.":[185],"J":[186],"Comput":[187],"Chem":[188],"18:":[189],"1682\u20131693,":[190]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}