{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T20:47:25Z","timestamp":1780087645916,"version":"3.54.0"},"reference-count":82,"publisher":"Wiley","issue":"13","license":[{"start":{"date-parts":[[2020,2,14]],"date-time":"2020-02-14T00:00:00Z","timestamp":1581638400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/http\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100009093","name":"Scuola Normale Superiore","doi-asserted-by":"publisher","award":["SNS18_B_RAMPINO"],"award-info":[{"award-number":["SNS18_B_RAMPINO"]}],"id":[{"id":"10.13039\/100009093","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009093","name":"Scuola Normale Superiore","doi-asserted-by":"publisher","award":["SNS_RB_RAMPINO"],"award-info":[{"award-number":["SNS_RB_RAMPINO"]}],"id":[{"id":"10.13039\/100009093","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2020,5,15]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The virtual\u2010reality framework AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) for the immersive exploration of potential\u2010energy landscapes is presented. AVATAR is based on modern consumer\u2010grade virtual\u2010reality technology and builds on two key concepts: (a) the reduction of the dimensionality of the potential\u2010energy surface to two process\u2010tailored, physically meaningful generalized coordinates, and (b) the analogy between the evolution of a chemical process and a pathway through valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape. Examples including the discovery of competitive reaction paths in simple A\u2009+\u2009BC collisional systems and the interconversion between conformers in ring\u2010puckering motions of flexible rings highlight the innovation potential that augmented and virtual reality convey for teaching, training, and supporting research in chemistry.<\/jats:p>","DOI":"10.1002\/jcc.26172","type":"journal-article","created":{"date-parts":[[2020,2,14]],"date-time":"2020-02-14T14:16:26Z","timestamp":1581689786000},"page":"1310-1323","update-policy":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":26,"title":["Chemical promenades: Exploring potential\u2010energy surfaces with immersive virtual reality"],"prefix":"10.1002","volume":"41","author":[{"ORCID":"https:\/\/2.zoppoz.workers.dev:443\/https\/orcid.org\/0000-0001-7871-5266","authenticated-orcid":false,"given":"Marta","family":"Martino","sequence":"first","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/2.zoppoz.workers.dev:443\/https\/orcid.org\/0000-0001-7663-7794","authenticated-orcid":false,"given":"Andrea","family":"Salvadori","sequence":"additional","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Federico","family":"Lazzari","sequence":"additional","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/2.zoppoz.workers.dev:443\/https\/orcid.org\/0000-0003-4683-9971","authenticated-orcid":false,"given":"Lorenzo","family":"Paoloni","sequence":"additional","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/2.zoppoz.workers.dev:443\/https\/orcid.org\/0000-0002-7105-2209","authenticated-orcid":false,"given":"Surajit","family":"Nandi","sequence":"additional","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/2.zoppoz.workers.dev:443\/https\/orcid.org\/0000-0002-1327-7303","authenticated-orcid":false,"given":"Giordano","family":"Mancini","sequence":"additional","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/2.zoppoz.workers.dev:443\/https\/orcid.org\/0000-0001-6420-4107","authenticated-orcid":false,"given":"Vincenzo","family":"Barone","sequence":"additional","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/2.zoppoz.workers.dev:443\/https\/orcid.org\/0000-0001-8525-7777","authenticated-orcid":false,"given":"Sergio","family":"Rampino","sequence":"additional","affiliation":[{"name":"SMART Laboratory Scuola Normale Superiore  Pisa Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2020,2,14]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/andp.19273892002"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.23224"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3CP53413H"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.5b04379"},{"key":"e_1_2_8_6_1","first-page":"117","volume":"163","author":"Greene S. M.","year":"2018","journal-title":"Adv. Chem. Phys."},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b01987"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25523"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP00982H"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4908537"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC02971F"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CC09627E"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b01077"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21201"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201100539"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4FD00021H"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b01006"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1145\/1743546.1743567"},{"key":"e_1_2_8_19_1","unstructured":"C. O. S.Sorzano J.Vargas A. P.Montano arXiv preprint (2014) 1403.2877."},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2746330"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1099"},{"key":"e_1_2_8_22_1","first-page":"2579","volume":"9","author":"Maaten L.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1088\/0034-4885\/63\/3\/203"},{"key":"e_1_2_8_24_1","unstructured":"L.Wiesenfeld W.\u2010F.Thi P.Caselli A.Faure L.Bizzocchi J.Brand\u00e3o D.Duflot E.Herbst S. J.Klippenstein T.Komatsuzaki C.Puzzarini O.Roncero H.Teramoto M.Toda A.van derAvoird H.Waalkens arXiv preprint (2016) 1610.00438."},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2011.04.028"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23492"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10723-010-9164-x"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22878"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-69839-5_82"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1088\/0031-8949\/78\/05\/058116"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1039\/b818902a"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-009-0524-1"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.22199"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-09144-0_39"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(87)80540-7"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.452944"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1238"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP00437H"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00839a011"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00363"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp2041907"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(82)90147-3"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(79)90230-3"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1006\/jmsp.1996.7187"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100377a017"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00778a043"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp013160l"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.198000048"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.198300010"},{"key":"e_1_2_8_50_1","unstructured":"C. R.Souza The Accord.NET Framework https:\/\/2.zoppoz.workers.dev:443\/http\/accord-framework.net(Accessed September 28 2019)."},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1086\/144342"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.1093\/mnras\/stv1782"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1038\/321326a0"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1029\/JA092iA01p00039"},{"key":"e_1_2_8_55_1","doi-asserted-by":"publisher","DOI":"10.1007\/3-540-10920-X_14"},{"key":"e_1_2_8_56_1","first-page":"155","volume":"884","author":"Babb J. F.","year":"2019","journal-title":"Radiative Association of Atomic and Ionic Carbon, Astrophys. J."},{"key":"e_1_2_8_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b00564"},{"key":"e_1_2_8_58_1","doi-asserted-by":"publisher","DOI":"10.1093\/mnras\/stw1116"},{"key":"e_1_2_8_59_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.462163"},{"key":"e_1_2_8_60_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-4655(97)00135-5"},{"key":"e_1_2_8_61_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1515317"},{"key":"e_1_2_8_62_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-006-0207-0"},{"key":"e_1_2_8_63_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.5b10018"},{"key":"e_1_2_8_64_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-24311-1_28"},{"key":"e_1_2_8_65_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.23058"},{"key":"e_1_2_8_66_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6FD90077A"},{"key":"e_1_2_8_67_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b10592"},{"key":"e_1_2_8_68_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1671312"},{"key":"e_1_2_8_69_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(69)90226-4"},{"key":"e_1_2_8_70_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100552a016"},{"key":"e_1_2_8_71_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.434602"},{"key":"e_1_2_8_72_1","volume-title":"Gaussian 16 Revision A.03","author":"Frisch M. J.","year":"2016"},{"key":"e_1_2_8_73_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2148954"},{"key":"e_1_2_8_74_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"e_1_2_8_75_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct100466k"},{"key":"e_1_2_8_76_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct800575z"},{"key":"e_1_2_8_77_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct900566x"},{"key":"e_1_2_8_78_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-24311-1_29"},{"key":"e_1_2_8_79_1","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"e_1_2_8_80_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24309"},{"key":"e_1_2_8_81_1","first-page":"245","author":"Gumhold S.","year":"2003","journal-title":"Proc. Workshop Vision, Model. Visualiz."},{"key":"e_1_2_8_82_1","unstructured":"R.Toledo B.L\u00e9vy Tech. Rep. INRIA\u2010ALICE (2004) Extending the graphic pipeline with new GPU\u2010accelerated primitives."},{"key":"e_1_2_8_83_1","volume-title":"Symposium on Point\u2010Based Graphics","author":"Sigg C.","year":"2006"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.26172","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26172","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.26172","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26172","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,6]],"date-time":"2023-09-06T17:15:13Z","timestamp":1694020513000},"score":1,"resource":{"primary":{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.26172"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,2,14]]},"references-count":82,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2020,5,15]]}},"alternative-id":["10.1002\/jcc.26172"],"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.1002\/jcc.26172","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,2,14]]},"assertion":[{"value":"2019-11-11","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-02-03","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-02-14","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}