{"id":69,"date":"2022-09-19T12:14:08","date_gmt":"2022-09-19T10:14:08","guid":{"rendered":"https:\/\/rqtc-scq.iec.cat\/?page_id=69"},"modified":"2023-01-26T17:00:04","modified_gmt":"2023-01-26T15:00:04","slug":"program","status":"publish","type":"page","link":"https:\/\/rqtc-scq.iec.cat\/en\/program\/","title":{"rendered":"PROGRAM"},"content":{"rendered":"

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REUNI\u00d3 DE QU\u00cdMICA TE\u00d2RICA I COMPUTACIONAL<\/h1>\n

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January 30-31, 2023<\/h2>\n

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PROGRAM<\/h1>\n

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Find the program and the list of flaix presentations and posters following this link: programa.pdf<\/span><\/a><\/p>\n

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 <\/p>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
Monday<\/span><\/strong><\/td>\n30\/01\/23<\/strong><\/span><\/td>\n\u00a0<\/strong><\/span><\/td>\nTuesday<\/strong><\/span><\/td>\n31\/01\/23<\/strong><\/span><\/td>\n<\/tr>\n
09:30-10:00<\/span><\/td>\nRegistration<\/span><\/strong><\/td>\n\u00a0<\/strong><\/td>\n\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n
Chair<\/em><\/td>\nMerc\u00e8 Deumal<\/em><\/td>\n\u00a0<\/td>\nChair<\/em><\/td>\nJosep Llu\u00eds Garc\u00e9s<\/em><\/td>\n<\/tr>\n
10:00-10:20<\/span><\/td>\nWellcome<\/span><\/strong><\/td>\n\u00a0<\/strong><\/td>\n\u00a0<\/td>\n\n

F19- Daniel Gonzalo<\/strong><\/p>\n

F20- Anna Vidal L\u00f3pez<\/strong><\/p>\n

F21- Luc\u00eda Mor\u00e1n-Gonz\u00e1lez<\/strong><\/p>\n

F22- Gonzalo D. Nu\u00f1ez<\/strong><\/p>\n<\/td>\n<\/tr>\n

10:20-10:45<\/span><\/td>\nP1- Rosa Caballol <\/strong>– Viatge en el temps de la Qu\u00edmica Te\u00f2rica i Computacional de Catalunya<\/span>
<\/strong><\/td>\n		\u00a0<\/strong><\/td>\n<\/tr>\n
10:45-11:15<\/span><\/td>\n\n

O1- Jordi Ju\u00e1rez<\/strong> -Understanding cooperativity effects in the drug- dependent degradation of the Cereblon neosubtrate CK1 alpha<\/span><\/p>\n

O2- Marcel Swart<\/strong> – Crossing the bridge from homogeneous catalysis to solid state physics<\/span><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n\n

10:00-11:05<\/p>\n

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F23- Jordi Soler <\/strong><\/p>\n

F24- Guillem Vila<\/strong><\/p>\n

F25- Laura Tiessler-Sala<\/strong><\/p>\n

F26- Markel Ylla <\/strong><\/p>\n

F27- Kilian Jutglar<\/strong> Lozano<\/strong><\/p>\n

F28- Berta Mart\u00ednez-Bachs<\/strong><\/p>\n<\/td>\n<\/tr>\n

11:15-11:30<\/td>\nF1- S\u00edlvia Escayola
<\/strong><\/p>\n

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F2- Merc\u00e8 Alemany-Chavarria
<\/strong><\/p>\n

F3- Kemel Arafet
<\/strong><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n11:05-11:30<\/span><\/td>\nP5- Josep Maria Poblet<\/strong> – U2@Ih-C80(7): El rol de la interaccio\u0301 metall-metall en l\u2019estabilitzacio\u0301 de ful\u00b7lerens endoe\u0300drics<\/span><\/td>\n<\/tr>\n
11:30-12:00<\/span><\/td>\n\n

Coffee break<\/span><\/strong><\/p>\n

Posters<\/span><\/strong><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n11:30-12:00<\/span><\/td>\n\n

Coffee break<\/span><\/strong><\/p>\n

Posters<\/span><\/strong><\/p>\n<\/td>\n<\/tr>\n

Chair<\/em><\/td>\nAntoni Frontera
<\/em><\/td>\n		\u00a0<\/strong><\/em><\/td>\nChair<\/em><\/td>\nMaria Besora
<\/em><\/td>\n<\/tr>\n
12:00-12:25<\/span><\/td>\nP2- Enrique Ort\u00ed<\/strong> – Estudi te\u00f2ric de materials per a c\u00e8l\u00b7lules solars de perovskita<\/span><\/td>\n\u00a0<\/strong><\/td>\n\u00a0<\/td>\nO10- Santiago Alvarez<\/strong> – Interpenetraci\u00f3 de les crostes de Van der Waals de dos \u00e0toms en diversos tipus d’interaccions<\/span><\/td>\n<\/tr>\n
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\u00a012:25-13:10<\/span><\/p>\n

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13:10-13:30<\/p>\n<\/td>\n

\n

O3- Maria Fumanal<\/strong> – Singlet Fission intramolecular en copoli\u0301mers de tipus donador – acceptor<\/span><\/p>\n

O4- Ferran Feixas<\/strong> – Caracteritzacio\u0301 de l\u2019evolucio\u0301 temporal de processos bioqui\u0301mics en resposta a canvis en l\u2019entorn<\/span><\/p>\n

O5- Gerard Pareras<\/strong> – Astrocat\u00e0lisi a la nebulosa Solar. Estudis mecanicistes sobre reaccions de tipus Fischer-Tropsch al medi interestel\u00b7lar<\/span><\/p>\n

F4- Pau Besal\u00fa-Sala<\/strong><\/p>\n

F5- Xavier Fernandez-luengo<\/strong><\/p>\n

F6- Sergi Burguera<\/strong><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n\n

12:00-12:45<\/span><\/p>\n

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12:45-13:30<\/p>\n

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O11- Sergio Posada-P\u00e9rez<\/strong> – Importa\u0300ncia de les simulacions en la comercialitzacio\u0301 de bateries recarregables me\u0301s eficients i ecolo\u0300giques<\/span><\/p>\n

O12- Sergi Vela<\/strong> – cell2mol: Codificant la Qui\u0301mica per Interpretar Dades Cristal\u00b7logra\u0300fiques<\/span><\/p>\n

F29- Pablo Lozano-Reis<\/strong><\/p>\n

F30- Jessica Perrero<\/strong><\/p>\n

F31- Laia Navarro<\/strong><\/p>\n

F32- Yannick Rosell\u00f3<\/strong><\/p>\n

F33- Laura Mart\u00ednez-Castro<\/strong> –<\/p>\n

Representant Secci\u00f3 Jove SCQ<\/strong><\/p>\n<\/td>\n<\/tr>\n

13:30-15:00<\/span><\/td>\n\n

Lunch<\/span><\/strong><\/p>\n

Posters – Group picture<\/span><\/strong><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n13:30-15:00<\/span><\/td>\n\n

Lunch<\/strong><\/span><\/p>\n

Posters<\/strong><\/span><\/p>\n<\/td>\n<\/tr>\n

Chairr<\/em><\/td>\nVicent Moliner
<\/em><\/td>\n		\u00a0<\/strong><\/em><\/td>\nChair<\/em><\/td>\nLaura Masgrau
<\/em><\/td>\n<\/tr>\n
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15:00-15:25<\/span><\/p>\n

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15:25-15:55<\/span><\/p>\n

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P3- Josep Maria Lluch<\/strong> – La Qui\u0301mica Teo\u0300rica contra les malalties humanes de base inflamato\u0300ria<\/span><\/p>\n

O6- Coen de Graaf<\/strong> – GronOR, an open-source code for massively parallel and GPU-accelerated Non-Orthogonal CI<\/span><\/p>\n

O7- Isaac Alc\u00f3n<\/strong> – Control qui\u0301mic del transport electro\u0300nic en grafens nanoporosos<\/span><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n15:00-15:45<\/span><\/td>\n\n

O13- Mireia Segado-Centellas<\/strong> – Com entendre la qui\u0301mica supra-molecular dels o\u0300xids meta\u0300l\u00b7lics moleculars en dissolucio\u0301?<\/span><\/p>\n

O14- Eric Mates-Torres<\/strong> – Descobrint interaccions c\u00f2smiques per a la qu\u00edmica prebi\u00f2tica mitjan\u00e7ant algoritmes d\u2019alt rendiment<\/span><\/p>\n

O15- Antonio Viayna<\/strong> – Combinacio\u0301 de meca\u0300nica qua\u0300ntica i aprenentatge automa\u0300tic en la caracteritzacio\u0301 de la espe\u0300cie bioactiva de mole\u0300cules similars a fa\u0300rmacs<\/span><\/p>\n<\/td>\n<\/tr>\n

15:55-16:30<\/td>\n\n

F7- Gerard Comas-Vil\u00e0<\/strong><\/p>\n

F8- Christian Curado-Carballada<\/strong><\/p>\n

F9- Estefan\u00eda D\u00edaz L\u00f3pez<\/strong><\/p>\n

F10- Daniel Bosch<\/strong><\/p>\n

F11- Guillem Casadevall<\/strong><\/p>\n

F12- Anna Cholewinska<\/strong><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n\n

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15:45-16:15<\/p>\n

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16:15-16:45<\/span><\/p>\n<\/td>\n

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F34- Lorena Rold\u00e1n<\/strong><\/p>\n

F35- Maria N\u00faria Peralta<\/strong><\/p>\n

F36- Cristina Duran<\/strong><\/p>\n

F37- Ra\u00fal Santiago Piera<\/strong><\/p>\n

F38- Iker Zapirain<\/strong><\/p>\n

P6- Miquel Duran<\/strong> – Reptes actuals de la qu\u00edmica te\u00f2rica i computacional: una aproximaci\u00f3 des de la m\u00e0gia i la intel\u00b7lig\u00e8ncia artificial<\/span><\/p>\n<\/td>\n<\/tr>\n

16:30-17:00<\/span><\/td>\n\n

Coffee break<\/span><\/strong><\/p>\n

Posters<\/span><\/strong><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n16:45-17:00<\/span><\/td>\n\n

Clo<\/strong>sure<\/span><\/strong><\/p>\n

Prizes\u00a0 (best flash and posters)<\/span><\/strong><\/p>\n<\/td>\n<\/tr>\n

Chair<\/em><\/td>\nS\u00edlvia Osuna
<\/em><\/td>\n		\u00a0<\/strong><\/em><\/td>\n\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n
\u00a017:00-17:30<\/span><\/td>\n\n

O8- Ramon Crehuet<\/strong> – Ordre i desordre en les cadenes de polyglutamina. Bases moleculars i implicacions en el disseny de pe\u0300ptids<\/span><\/p>\n

O9- Albert Poater<\/strong> – Com Reduir l\u2019Empremta de Carboni<\/span><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n
17:30-18:05<\/td>\n\n

F13- Marina D\u00edaz-Ruiz<\/strong><\/p>\n

F14- Miquel Est\u00e9vez-Gay<\/strong><\/p>\n

F15- Manuel C\u00e1novas <\/strong><\/p>\n

F16- Stefano Ferrero<\/strong><\/p>\n

F17- Judit G\u00e1lvez\u00a0<\/strong><\/p>\n

F18- Diego Garay-Ruiz<\/strong><\/p>\n<\/td>\n

\u00a0<\/strong><\/td>\n\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n
18:05-18:30<\/span><\/td>\nP4- Agust\u00ed Lled\u00f3s<\/strong> – Predir el passat… pot ser complicat<\/span><\/td>\n\u00a0<\/strong><\/td>\n\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n
\u00a0<\/span><\/td>\n\u00a0<\/td>\n\u00a0<\/strong><\/td>\n\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n
20:30<\/td>\nDinner<\/strong> at Hotel Catalonia Plaza Catalunya
C\/ de Bergara, 11, 08002 Barcelona<\/td>\n		\u00a0<\/strong><\/td>\n\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

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Flash Presentations<\/h1>\n

F1 – S\u00edlvia Escayola – L’Intrigant Aromaticitat de les (sub)ftalocianines
F2 – Merc\u00e8 Alemany-Chavarria – TALAIA: un diccionari tridimensional per a protei\u0308nes
F3 – Kemel Arafet – Mechanistic modelling of Lys745 sulfonylation in EGFR C797S reveals chemical determinants for inhibitor activity and discriminates reversible from irreversible agents
F4 – Pau Besal\u00fa-Sala – Modulant la cin\u00e8tica i termodin\u00e0mica de reaccions de transfer\u00e8ncia de c\u00e0rrega en estats excitats a trav\u00e9s de camps el\u00e8ctrics externs
F5 – Xavier Fernandez-luengo – Simulacions dels camins de difusio\u0301 de l\u2019enzim HvExoI mitjanc\u0327ant un algoritme gene\u0300tic multi-objectiu
F6 – Sergi Burguera – Seleno\u0300xids com a donadors d\u2019enllac\u0327 de calcogen: estudi teo\u0300ric de l\u2019efecte de la coordinacio\u0301 del metall
F7 – Gerard Comas-Vil\u00e0 – Propietats Donor-Acceptor de lligands
F8 – Christian Curado-Carballada – La importa\u0300ncia de controlar la dina\u0300mica conformacional en processos biocatali\u0301tics per a la si\u0301ntesi d\u2019amines quirals
F9 – Estefan\u00eda D\u00edaz L\u00f3pez – Estudi microcine\u0300tic de la reformacio\u0301 seca del meta\u0300 catalitzada per Rh (111)
F10 – Daniel Bosch – Modelant propietats termodina\u0300miques i o\u0300ptiques de la melanina a partir de xarxes neuronals basades en \u201cfingerprints\u201d
F11 – Guillem Casadevall – Buscant els ecos del passat: reconvertint una liasa d\u2019hidroxinitril en una esterasa
F12 – Anna Cholewinska – Estudi del mecanisme de cicloaddicio\u0301 catali\u0301tica de CO2 a epo\u0300xid per formar carbonat ci\u0301clic
F13 – Marina D\u00edaz-Ruiz – Interaccions ca\u0300rrega-ca\u0300rrega en l\u2019activacio\u0301 de l\u2019enllac\u0327 C-H per a l\u2019olefinacio\u0301 selectiva d\u2019arens
F14 – Miquel Est\u00e9vez-Gay – Computational Exploration and Design of new Halohydrin Dehalogenase variants
F15 – Manuel C\u00e1novas\u00a0 – Conversio\u0301 del CO2 en combustibles lleugers utilitzant cata\u0300lisi single-atom de Ru suportat en silicalita
F16 – Stefano Ferrero – Proc\u00e9s de Dissipaci\u00f3 Energ\u00e8tica de les Reaccions d\u2019Hidrogenaci\u00f3 de Nitrogen At\u00f2mic sobre Superficies de Gel
F17 – Judit G\u00e1lvez – Potencial fotosensibilitzador de porfirines de Gd per tera\u0300pia fotodina\u0300mica \u2013 efecte del SOC
F18 – Diego Garay-Ruiz – Grafs de coneixement en xarxes de reaccio\u0301 qui\u0301miques
F19 – Daniel Gonzalo – Els efectes d\u2019apantallament de l\u2019entorn impacten les distribucions de FRET en una protei\u0308na desordenada
F20 – Anna Vidal L\u00f3pez – Activitat catali\u0301tica del Cu\/Mo2CTx: hidrogenacio\u0301 de CO2 i CO a metanol
F21 – Luc\u00eda Mor\u00e1n-Gonz\u00e1lez – Desenvolupament de Nous Descriptors per a Feno\u0300mens Qui\u0301mics
F22 – Gonzalo D. Nu\u00f1ez – Prediccio\u0301 computacional de la lipofilicitat i acidesa de mole\u0300cules substitui\u0308des amb grups tiofluoroalquils
F23 – Jordi Soler – Reconvertint un enzim P450 per a la hidroxidacio\u0301 selectiva de propa\u0300 i meta\u0300
F24 – Guillem Vila – Obrint els ulls en l\u2019al\u00b7losterisme de la protei\u0308na proapopto\u0300tica Bak
F25 – Laura Tiessler-Sala – Deteccio\u0301 de llocs d\u2019unio\u0301 d\u2019hemo pel disseny d\u2019hemoenzims artificials
F26 – Markel Ylla – Desenvolupament i aplicacions de la funcio\u0301 intracular de la densitat de parells
F27 – Kilian Jutglar Lozano- Commutadors Moleculars basats en canvis conformacionals de grups aril dipolars controlars per camp ele\u0300ctric
F28 – Berta Mart\u00ednez-Bachs – Proce\u0301s de dissipacio\u0301 energe\u0300tica de la formacio\u0301 de la formamida en superfi\u0301cies interestel\u00b7lars d\u2019aigua gelada
F29 – Pablo Lozano-Reis – Revelant l\u2019augment de l\u2019activitat observada en clu\u0301sters de Ni suportats sobre TiC(001): un estudi cine\u0300tic de Monte Carlo
F30 – Jessica Perrero – Formacio\u0301 d\u2019acetaldehid en superfi\u0301cies de gel H2O:CO interestel\u00b7lar? Un investigacio\u0301 computational
F31 – Laia Navarro – Explorant el Disseny Computacional dels sistemes anio\u0300nics amb transicio\u0301 de spin
F32 – Yannick Rosell\u00f3 – Uranoful\u00b7lerens Endohe\u0300drics: interaccions Caixa-Metall i l\u2019enllac\u0327 U2
F33 – Laura Mart\u00ednez-Castro – En la cerca d’un protocol computacional pel disseny racional de metal\u00b7lo-pe\u0300ptids catali\u0301tics
F34 – Lorena Rold\u00e1n – Estudi computacional de l’impacte de la coordinacio\u0301 de Cu(II) i Al(III) a les fibres Amiloide \u00df42
F35 – Maria N\u00faria Peralta – Fragment dissolved Molecular Dynamics, una estrate\u0300gia prometedora en el disseny de fa\u0300rmacs
F36 – Cristina Duran – Disseny de variants de la tripto\u0300fan sintasa amb activitat ai\u0308llada
F37 – Ra\u00fal Santiago Piera – Molecular Orbital Descriptor Approach (MODA): Un descriptor Machine Learning basat en primers principis per predir acoblaments magne\u0300tics entre radicals orga\u0300nics
F38 – Iker Zapirain – Estudi del proce\u0301s d’encapsulacio\u0301 en metal\u00b7locaixes amb metadina\u0300mica<\/p>\n

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REUNI\u00d3 DE QU\u00cdMICA TE\u00d2RICA I COMPUTACIONAL January 30-31, 2023 PROGRAMFind the program and the list of flaix presentations and posters following this link: programa.pdf     Monday 30\/01\/23 \u00a0 Tuesday 31\/01\/23 09:30-10:00 Registration \u00a0 \u00a0 \u00a0 Chair Merc\u00e8 Deumal \u00a0 Chair Josep Llu\u00eds Garc\u00e9s 10:00-10:20 Wellcome \u00a0 \u00a0 F19- Daniel Gonzalo F20- Anna Vidal L\u00f3pez […]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_et_pb_use_builder":"on","_et_pb_old_content":"","_et_gb_content_width":"","footnotes":""},"_links":{"self":[{"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/pages\/69"}],"collection":[{"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/comments?post=69"}],"version-history":[{"count":56,"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/pages\/69\/revisions"}],"predecessor-version":[{"id":835,"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/pages\/69\/revisions\/835"}],"wp:attachment":[{"href":"https:\/\/rqtc-scq.iec.cat\/wp-json\/wp\/v2\/media?parent=69"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}