{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T06:58:23Z","timestamp":1782975503386,"version":"3.54.5"},"reference-count":47,"publisher":"Royal Society of Chemistry (RSC)","issue":"30","license":[{"start":{"date-parts":[[2022,6,29]],"date-time":"2022-06-29T00:00:00Z","timestamp":1656460800000},"content-version":"am","delay-in-days":544,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"crossref","award":["21773313"],"award-info":[{"award-number":["21773313"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"crossref","award":["21803079"],"award-info":[{"award-number":["21803079"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<p>AromTool \u2013 a Python package for aromatic stacking analysis.<\/p>","DOI":"10.1039\/d1cp01954f","type":"journal-article","created":{"date-parts":[[2021,6,30]],"date-time":"2021-06-30T14:36:03Z","timestamp":1625063763000},"page":"16044-16052","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["AromTool: predicting aromatic stacking energy using an atomic neural network model"],"prefix":"10.1039","volume":"23","author":[{"given":"Wengan","family":"He","sequence":"first","affiliation":[{"name":"Guangdong Provincial Key Laboratory of New Drug Design and Evaluation"},{"name":"School of Pharmaceutical Sciences"},{"name":"Sun Yat-sen University"},{"name":"Guangzhou 510006"},{"name":"People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Danhong","family":"Liang","sequence":"additional","affiliation":[{"name":"Guangdong Provincial Key Laboratory of New Drug Design and Evaluation"},{"name":"School of Pharmaceutical Sciences"},{"name":"Sun Yat-sen University"},{"name":"Guangzhou 510006"},{"name":"People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kai","family":"Wang","sequence":"additional","affiliation":[{"name":"Guangdong Provincial Key Laboratory of New Drug Design and Evaluation"},{"name":"School of Pharmaceutical Sciences"},{"name":"Sun Yat-sen University"},{"name":"Guangzhou 510006"},{"name":"People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nan","family":"Lyu","sequence":"additional","affiliation":[{"name":"Guangdong Provincial Key Laboratory of New Drug Design and Evaluation"},{"name":"School of Pharmaceutical Sciences"},{"name":"Sun Yat-sen University"},{"name":"Guangzhou 510006"},{"name":"People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongjuan","family":"Diao","sequence":"additional","affiliation":[{"name":"Guangdong Provincial Key Laboratory of New Drug Design and Evaluation"},{"name":"School of Pharmaceutical Sciences"},{"name":"Sun Yat-sen University"},{"name":"Guangzhou 510006"},{"name":"People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1984-046X","authenticated-orcid":false,"given":"Ruibo","family":"Wu","sequence":"additional","affiliation":[{"name":"Guangdong Provincial Key Laboratory of New Drug Design and Evaluation"},{"name":"School of Pharmaceutical Sciences"},{"name":"Sun Yat-sen University"},{"name":"Guangzhou 510006"},{"name":"People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2021]]},"reference":[{"key":"D1CP01954F-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4808","DOI":"10.1002\/anie.201007560","volume":"50","author":"Salonen","year":"2011","journal-title":"Angew. Chem., Int. Ed."},{"key":"D1CP01954F-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"213338","DOI":"10.1016\/j.ccr.2020.213338","volume":"419","author":"Malenov","year":"2020","journal-title":"Coord. Chem. Rev."},{"key":"D1CP01954F-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4169","DOI":"10.1021\/acs.cgd.5b01514","volume":"16","author":"Malenov","year":"2016","journal-title":"Cryst. Growth Des."},{"key":"D1CP01954F-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1186\/s13321-020-00437-4","volume":"12","author":"Lanzarotti","year":"2020","journal-title":"J. Cheminf."},{"key":"D1CP01954F-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"12074","DOI":"10.1021\/ja1046439","volume":"132","author":"Vacas","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"D1CP01954F-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5216","DOI":"10.1021\/acs.chemrev.5b00583","volume":"116","author":"Biedermann","year":"2016","journal-title":"Chem. Rev."},{"key":"D1CP01954F-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1038\/s41570-018-0018-6","volume":"2","author":"Riccardi","year":"2018","journal-title":"Nat. Rev. Chem."},{"key":"D1CP01954F-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1016\/S0969-2126(99)80040-9","volume":"7","author":"Kryger","year":"1999","journal-title":"Structure"},{"key":"D1CP01954F-(cit9)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6758","DOI":"10.1039\/D0SC02667K","volume":"11","author":"Carter-Fenk","year":"2020","journal-title":"Chem. Sci."},{"key":"D1CP01954F-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6522","DOI":"10.2174\/13816128113199990440","volume":"19","author":"Li","year":"2013","journal-title":"Curr. Pharm. Des."},{"key":"D1CP01954F-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3162","DOI":"10.1021\/ci500513n","volume":"54","author":"Zhou","year":"2014","journal-title":"J. Chem. Inf. Model."},{"key":"D1CP01954F-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"918","DOI":"10.1021\/acs.jcim.7b00139","volume":"57","author":"Hu","year":"2017","journal-title":"J. Chem. Inf. Model."},{"key":"D1CP01954F-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1585","DOI":"10.1021\/acschemneuro.8b00537","volume":"10","author":"Zou","year":"2019","journal-title":"ACS Chem. Neurosci."},{"key":"D1CP01954F-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"958","DOI":"10.1021\/acs.jcim.7b00037","volume":"57","author":"Nascimento","year":"2017","journal-title":"J. Chem. Inf. Model."},{"key":"D1CP01954F-(cit15)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"14931","DOI":"10.1021\/jacs.7b05463","volume":"139","author":"Goyal","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D1CP01954F-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6014","DOI":"10.1021\/jacs.8b02869","volume":"140","author":"Hashim","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"D1CP01954F-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"16666","DOI":"10.1021\/ja509902m","volume":"136","author":"Mathew","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"D1CP01954F-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9348","DOI":"10.1021\/acsomega.8b01339","volume":"3","author":"Cabaleiro-Lago","year":"2018","journal-title":"ACS Omega"},{"key":"D1CP01954F-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2100","DOI":"10.1021\/cr300222d","volume":"113","author":"Mahadevi","year":"2013","journal-title":"Chem. Rev."},{"key":"D1CP01954F-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3471","DOI":"10.1021\/ct200586g","volume":"7","author":"Kim","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP01954F-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1306","DOI":"10.1021\/ja3063309","volume":"135","author":"Parker","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"D1CP01954F-(cit22)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3440","DOI":"10.1021\/acs.jctc.8b00034","volume":"14","author":"Stasyuk","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP01954F-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5886","DOI":"10.1021\/acs.jpca.8b04201","volume":"122","author":"Zhang","year":"2018","journal-title":"J. Phys. Chem. A"},{"key":"D1CP01954F-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"144104","DOI":"10.1063\/1.3378024","volume":"132","author":"Takatani","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D1CP01954F-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"19896","DOI":"10.1073\/pnas.1115123108","volume":"108","author":"Zhang","year":"2011","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D1CP01954F-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D1CP01954F-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"D1CP01954F-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D1CP01954F-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1007\/978-1-0716-0282-9_20","volume":"2114","author":"Bryce","year":"2020","journal-title":"Methods Mol. Biol."},{"key":"D1CP01954F-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"916","DOI":"10.1021\/ar3000844","volume":"46","author":"Ehrlich","year":"2013","journal-title":"Acc. Chem. Res."},{"key":"D1CP01954F-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11027","DOI":"10.1021\/jacs.9b00936","volume":"141","author":"Bootsma","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"D1CP01954F-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3413","DOI":"10.1021\/acs.jcim.9b00379","volume":"59","author":"Bootsma","year":"2019","journal-title":"J. Chem. Inf. Model."},{"key":"D1CP01954F-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"O\u2019Boyle","year":"2011","journal-title":"J. Cheminf."},{"key":"D1CP01954F-(cit34)\/*[position()=1]","author":"Landrum","unstructured":"G. Landrum  , RDKit: Open-Source Cheminformatics Software,  http:\/\/rdkit.org  (accessed 29 December 2018)"},{"key":"D1CP01954F-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1132","DOI":"10.1021\/acs.jcim.6b00167","volume":"56","author":"Jiang","year":"2016","journal-title":"J. Chem. Inf. Model."},{"key":"D1CP01954F-(cit36)\/*[position()=1]","first-page":"273002","volume":"29","author":"Hjorth Larsen","year":"2017","journal-title":"J. Phys.: Condens. Matter"},{"key":"D1CP01954F-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"074106","DOI":"10.1063\/1.3553717","volume":"134","author":"Behler","year":"2011","journal-title":"J. Chem. Phys."},{"key":"D1CP01954F-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2427","DOI":"10.1021\/ct2002946","volume":"7","author":"Rezac","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D1CP01954F-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"194102","DOI":"10.1063\/1.3659142","volume":"135","author":"Marshall","year":"2011","journal-title":"J. Chem. Phys."},{"key":"D1CP01954F-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP01954F-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D1CP01954F-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1669","DOI":"10.1021\/jz400695u","volume":"4","author":"Zhang","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"D1CP01954F-(cit43)\/*[position()=1]","author":"Shao","unstructured":"Y. Shao  ,  Z.Gan ,  E.Epifanovsky ,  A. T. B.Gilbert ,  M.Wormit ,  J.Kussmann ,  A. W.Lange ,  A.Behn ,  J.Deng ,  X.Feng ,  D.Ghosh ,  M.Goldey P. R.Horn ,  L. D.Jacobson ,  I.Kaliman ,  R. Z.Khaliullin ,  T.K\u00fas ,  A.Landau ,  J.Liu ,  E. I.Proynov ,  Y. M.Rhee ,  R. M.Richard ,  M. A.Rohrdanz ,  R. P.Steele ,  E. J.Sundstrom ,  H. L.Woodcock III ,  P. M.Zimmerman ,  D.Zuev ,  B.Albrecht ,  E.Alguire ,  B.Austin ,  G. J. O.Beran ,  Y. A.Bernard ,  E.Berquist ,  K.Brandhorst ,  K. B.Bravaya ,  S. T.Brown ,  D.Casanova ,  C.-M.Chang ,  Y.Chen ,  S. H.Chien ,  K. D.Closser ,  D. L.Crittenden ,  M.Diedenhofen ,  R. A.DiStasio Jr. ,  H.Dop ,  A. D.Dutoi ,  R. G.Edgar ,  S.Fatehi ,  L.Fusti-Molnar ,  A.Ghysels ,  A.Golubeva-Zadorozhnaya ,  J.Gomes ,  M. W. D.Hanson-Heine ,  P. H. P.Harbach ,  A. W.Hauser ,  E. G.Hohenstein ,  Z. C.Holden ,  T.-C.Jagau ,  H.Ji ,  B.Kaduk ,  K.Khistyaev ,  J.Kim ,  J.Kim ,  R. A.King ,  P.Klunzinger ,  D.Kosenkov ,  T.Kowalczyk ,  C. M.Krauter ,  K. U.Lao ,  A.Laurent ,  K. V.Lawler ,  S. V.Levchenko ,  C. Y.Lin ,  F.Liu ,  E.Livshits ,  R. C.Lochan ,  A.Luenser ,  P.Manohar ,  S. F.Manzer ,  S.-P.Mao ,  N.Mardirossian ,  A. V.Marenich ,  S. A.Maurer ,  N. J.Mayhall ,  C. M.Oana ,  R.Olivares-Amaya ,  D. P.O\u2019Neill ,  J. A.Parkhill ,  T. M.Perrine ,  R.Peverati ,  P. A.Pieniazek ,  A.Prociuk ,  D. R.Rehn ,  E.Rosta ,  N. J.Russ ,  N.Sergueev ,  S. M.Sharada ,  S.Sharmaa ,  D. W.Small ,  A.Sodt ,  T.Stein ,  D.St\u00fcck ,  Y.-C.Su ,  A. J. W.Thom ,  T.Tsuchimochi ,  L.Vogt ,  O.Vydrov ,  T.Wang ,  M. A.Watson ,  J.Wenzel ,  A.White ,  C. F.Williams ,  V.Vanovschi ,  S.Yeganeh ,  S. R.Yost ,  Z.-Q.You ,  I. Y.Zhang ,  X.Zhang ,  Y.Zhou ,  B. R.Brooks ,  G. K. L.Chan ,  D. M.Chipman ,  C. J.Cramer ,  W. A.Goddard III ,  M. S.Gordon ,  W. J.Hehre ,  A.Klamt ,  H. F.Schaefer III ,  M. W.Schmidt ,  C. D.Sherrill ,  D. G.Truhlar ,  A.Warshel ,  X.Xua ,  A.Aspuru-Guzik ,  R.Baer ,  A. T.Bell ,  N. A.Besley ,  J.-D.Chai ,  A.Dreuw ,  B. D.Dunietz ,  T. R.Furlani ,  S. R.Gwaltney ,  C.-P.Hsu ,  Y.Jung ,  J.Kong ,  D. S.Lambrecht ,  W.Liang ,  C.Ochsenfeld ,  V. A.Rassolov ,  L. V.Slipchenko ,  J. E.Subotnik ,  T.Van Voorhis ,  J. M.Herbert ,  A. I.Krylov ,  P. M. W.Gill  and  M.Head-Gordon , Advances in molecular quantum chemistry contained in the Q-Chem 4 program package"},{"key":"D1CP01954F-(cit44)\/*[position()=1]","first-page":"51","volume":"445","author":"McKinney","year":"2010","journal-title":"Proc. 9th Python Sci. Conf."},{"key":"D1CP01954F-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1093\/bioinformatics\/btu626","volume":"31","author":"Liu","year":"2015","journal-title":"Bioinformatics"},{"key":"D1CP01954F-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1038\/nature02993","volume":"432","author":"Thoma","year":"2004","journal-title":"Nature"},{"key":"D1CP01954F-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"637","DOI":"10.1038\/nature21701","volume":"543","author":"Neel","year":"2017","journal-title":"Nature"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2021\/CP\/D1CP01954F","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T05:26:43Z","timestamp":1782970003000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/23\/30\/16044-16052\/721360"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021]]},"references-count":47,"journal-issue":{"issue":"30","published-print":{"date-parts":[[2021,8,4]]}},"URL":"https:\/\/doi.org\/10.1039\/d1cp01954f","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021]]},"assertion":[{"value":"This document is Similarity Check deposited","name":"similarity_check","explanation":{"URL":"https:\/\/www.crossref.org\/services\/similarity-check\/"},"group":{"name":"similarity_check","label":"SIMILARITY CHECK"}},{"value":"Supplementary Information","URL":"https:\/\/doi.org\/10.1039\/D1CP01954F","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"Ruibo Wu (ORCID)","URL":"http:\/\/orcid.org\/0000-0002-1984-046X","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Ruibo Wu (ResearcherID)","URL":"http:\/\/www.researcherid.com\/rid\/C-6642-2011","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Single-blind","order":2,"name":"peer_review_method","group":{"name":"peer_review_method","label":"PEER REVIEW METHOD"}},{"value":"Received 2 May 2021; Accepted 29 June 2021;  Accepted Manuscript published 29 June 2021;  Advance Article published 21 July 2021;  Version of Record published 4 August 2021","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}