{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T11:22:27Z","timestamp":1765279347016,"version":"3.46.0"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"23","license":[{"start":{"date-parts":[[2025,11,26]],"date-time":"2025-11-26T00:00:00Z","timestamp":1764115200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001824","name":"Grantov? Agentura Cesk? Republiky","doi-asserted-by":"publisher","award":["22-06008M"],"award-info":[{"award-number":["22-06008M"]}],"id":[{"id":"10.13039\/501100001824","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100018694","name":"HORIZON EUROPE Marie Sklodowska-Curie Actions","doi-asserted-by":"publisher","award":["101081515"],"award-info":[{"award-number":["101081515"]}],"id":[{"id":"10.13039\/100018694","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2025,12,9]]},"DOI":"10.1021\/acs.jctc.5c01223","type":"journal-article","created":{"date-parts":[[2025,11,26]],"date-time":"2025-11-26T08:19:51Z","timestamp":1764145191000},"page":"12214-12226","source":"Crossref","is-referenced-by-count":0,"title":["GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates"],"prefix":"10.1021","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4729-1648","authenticated-orcid":true,"given":"Indranil","family":"Mal","sequence":"first","affiliation":[{"name":"FZU - Institute of Physics of the Czech Academy of Sciences Na Slovance 2","place":["Prague, Czech Republic"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Milan","family":"Ko\u010d\u00ed","sequence":"additional","affiliation":[{"name":"FZU - Institute of Physics of the Czech Academy of Sciences Na Slovance 2","place":["Prague, Czech Republic"]},{"name":"Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, B\u0159ehov\u00e1 7, Prague 115 19, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1324-7566","authenticated-orcid":true,"given":"Paolo","family":"Nicolini","sequence":"additional","affiliation":[{"name":"FZU - Institute of Physics of the Czech Academy of Sciences Na Slovance 2","place":["Prague, Czech Republic"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4807-0326","authenticated-orcid":true,"given":"Prokop","family":"Hapala","sequence":"additional","affiliation":[{"name":"FZU - Institute of Physics of the Czech Academy of Sciences Na Slovance 2","place":["Prague, Czech Republic"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,11,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1080\/00018732.2012.706401"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.triboint.2024.109649"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1126\/science.aad3569"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41578-021-00302-2"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jp056824q"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/smtd.201700295"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ar700284q"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c08030"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/prechem.3c00118"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ar800105q"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c14044"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202008149"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijleo.2022.169431"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/smll.202405318"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1116\/6.0002889"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2022.155315"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.3c02072"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abb6987"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c08696"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2024.109264"},{"key":"ref21\/cit21","unstructured":"Liang, J.; Makoviychuk, V.; Handa, A.; Chentanez, N.; Macklin, M.; Fox, D.GPU-accelerated robotic simulation for distributed reinforcement learning. In\n                      Conference on Robot Learning\n                      , 2018; pp 270\u2013282."},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1063\/5.0197592"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20090"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20290"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.4c04100"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1063\/5.0014475"},{"key":"ref34\/cit34","unstructured":"FireCore. https:\/\/github.com\/ProkopHapala\/FireCore (accessed Oct 21, 2025)."},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jm00145a002"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540060510"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130412"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23905"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199912)20:16<1740::AID-JCC6>3.0.CO;2-A"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19980115)19:1<71::AID-JCC6>3.0.CO;2-W"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(02)00164-X"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25180"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1007\/BF00125372"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00192"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26036"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.3c01031"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10306"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/andp.19213690304"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.88.063308"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/14\/11\/302"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.8b08209"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2024.109341"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1088\/0957-4484\/22\/29\/295305"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/nl204322r"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.4c02105"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref63\/cit63","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecules: a Quantum Theory","author":"Bader R. F. W.","year":"1990"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/ja00051a040"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","DOI":"10.1887\/0852743920","volume-title":"Computer Simulation Using Particles","author":"Hockney R.","year":"1988"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.97.170201"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.8b02848"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.128.216102"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.83.046601"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1063\/1.1487822"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00816"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-59223-2","volume-title":"The NURBS Book","author":"Piegl L.","year":"1997"}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.5c01223","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.5c01223","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T11:10:19Z","timestamp":1765278619000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.5c01223"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,26]]},"references-count":69,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2025,12,9]]}},"alternative-id":["10.1021\/acs.jctc.5c01223"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.5c01223","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"type":"print","value":"1549-9618"},{"type":"electronic","value":"1549-9626"}],"subject":[],"published":{"date-parts":[[2025,11,26]]}}}