نتائج البحث - "Sánchez-Mansilla, Aitor"

المصدر: López , X , Sánchez-Mansilla , A , Sousa , C , Straatsma , T P , Broer , R & de Graaf , C 2023 , ' Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes ' , Journal of Physical Chemistry A , vol. 127 , no. 50 , pp. 10717-10731 . https://doi.org/10.1021/acs.jpca.3c05998

وصف الملف: application/pdf

الاتاحة: https://hdl.handle.net/11370/f142c3e9-3c0f-4fd0-9960-0fd5859e2870
https://research.rug.nl/en/publications/f142c3e9-3c0f-4fd0-9960-0fd5859e2870
https://doi.org/10.1021/acs.jpca.3c05998
https://pure.rug.nl/ws/files/890556947/l_pez-et-al-2023-comparison-of-computational-strategies-for-the-calculation-of-the-electronic-coupling-in.pdf
http://www.scopus.com/inward/record.url?scp=85180114701&partnerID=8YFLogxK

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4

Academic Journal

Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals

المؤلفون: López, Xavier, Straatsma, Tjerk P., Sánchez-Mansilla, Aitor, de Graaf, Coen

المساهمون: Partnership for Advanced Computing in Europe AISBL, Ministerio de Ciencia e Innovaci?n, Departament d'Universitats, Recerca i Societat de la Informaci, Office of Science

المصدر: The Journal of Physical Chemistry C ; volume 127, issue 33, page 16249-16258 ; ISSN 1932-7447 1932-7455

الاتاحة: http://dx.doi.org/10.1021/acs.jpcc.3c02083
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.3c02083

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5

Electronic Resource

Intermolecular energy and electron transfer by Non-Orthogonal Configuration Interaction

المؤلفون: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili., Sánchez Mansilla, Aitor

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات الفهرس: 546, 539, 512, 5, Ciències, Singlet Fission, Non Orthogonal Configuration, Electronic Structure Method, Interacción de Configuraciones, Química Teórica, Métodos de Estructura Electrónica, Química quàntica, No ortogonalitat, Mètodes de la Química Teòric, info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/doctoralThesis

URL: http://hdl.handle.net/20.500.11797/TDX4398
http://hdl.handle.net/10803/690975

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6

Electronic Resource

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

المؤلفون: Fundación la Caixa, European Commission, Ministerio de Ciencia e Innovación (España), Department of Energy (US), Swiss National Science Foundation, Ministero dell'Istruzione, dell'Università e della Ricerca, Carl Trygger Foundation, Royal Society (UK), Independent Research Fund Denmark, German Research Foundation, Generalitat de Catalunya, Olle Engkvist Foundation, National Centre for Research and Development (Poland), National Science Foundation (US), Academy of Finland, Knut and Alice Wallenberg Foundation, Swedish Research Council, Université de Nantes, Japan Society for the Promotion of Science, Università degli Studi di Siena, Novo Nordisk Foundation, Argonne National Laboratory (US), National University of Singapore, Air Force Office of Scientific Research (US), Linköping University, Centre National de la Recherche Scientifique (France), Li Manni, Giovanni [0000-0002-3666-3880], Fdez Galván, Ignacio [0000-0002-0684-7689], #NODATA#, Aleotti, Flavia [0000-0002-7176-5305], Aquilante, Francesco [0000-0003-4422-3938], Autschbach, Jochen [0000-0001-9392-877X], Avagliano, Davide [0000-0001-5539-9731], Baiardi, Alberto [0000-0001-9112-8664], Bao, Jie J. [0000-0003-0197-3405], Battaglia, Stefano [0000-0002-5082-2681], Blanco-González, Alejandro [0000-0001-7379-2588], Bokarev, Sergey I. [0000-0003-0779-5013], Broer, Ria [0000-0002-5437-9509], Cacciari, Roberto [0000-0001-8290-4297], Calio, Paul B. [0000-0001-8385-2628], Carlson, Rebecca K. [0000-0002-1710-5816], Carvalho Couto, Rafael [0000-0003-4020-0923], Cerdán, L. [0000-0002-7174-2453], Chibotaru, Liviu F. [0000-0003-1556-0812], Chilton, Nicholas F. [0000-0002-8604-0171], Church, Jonathan Richard [0000-0001-5986-1305], Conti, Irene [0000-0001-7982-4480], Coriani, Sonia [0000-0002-4487-897X], Cuéllar-Zuquin, Juliana [0000-0002-0127-579X], Daoud, Razan E. [0000-0001-7034-0770], Dattani, Nike [0000-0001-5667-3632], Decleva, Piero [0000-0002-7322-887X], de Graaf, Coen [0000-0001-8114-6658], Delcey, Mickaël G. [0000-0001-9883-3569], De Vico, Luca [0000-0002-2821-5711], Dobrautz, Werner [0000-0001-6479-1874], Dong, Sijia S. [0000-0001-8182-6522], Feng, Rulin [0000-0002-9812-3804], Ferré, Nicolas [0000-0002-5583-8834], Filatov Gulak, Michael [0000-0002-1541-739X], Gagliardi, Laura [0000-0001-5227-1396], Garavelli, Marco [0000-0002-0796-289X], González, Leticia [0000-0001-5112-794X], Guo, Meiyuan [0000-0003-2474-6264], Hennefarth, Matthew R. [0000-0002-6601-2253], Hermes, Matthew R. [0000-0001-7807-2950], Huix-Rotllant, Miquel [0000-0002-2131-7328], Jaiswal, Vishal Kumar [0000-0002-5090-7984], Kaliakin, Danil S. [0000-0002-9354-8248], King, Daniel S. [0000-0003-0208-5274], Larsson, Ernst D. [0000-0001-7655-2993], Lehtola, Susi [0000-0001-6296-8103], Lepetit, Marie-Bernadette [0000-0001-8730-4282], Lischka, Hans [0000-0002-5656-3975], Lundberg, Marcus [0000-0002-1312-1202], Mai, Sebastian [0000-0001-5327-8880], Marquetand, Philipp [0000-0002-8711-1533], Merritt, Isabella C. D. [0000-0002-7965-7798], Nenov, Artur [0000-0003-3071-5341], Nguyen, Vu Ha Anh [0000-0002-4177-0656], Nishimoto, Yoshio [0000-0001-5581-4712], Oakley, Meagan S. [0000-0001-5072-7572], Olivucci, Massimo [0000-0002-8247-209X], Oppel, Markus [0000-0001-6363-2310], Padula, Daniele [0000-0002-7171-7928], Pandharkar, Riddhish [0000-0003-4086-4308], Phung, Quan Manh [0000-0001-8205-5328], Plasser, Felix [0000-0003-0751-148X], Reiher, Markus [0000-0002-9508-1565], Rivalta, Ivan [0000-0002-1208-602X], Roca-Sanjuán, Daniel [0000-0001-6495-2770], Romig, Thies [0000-0002-9424-2398], Safari, Arta Anushirwan [0000-0003-4511-8902], Sánchez-Mansilla, Aitor [0000-0002-2601-190X], Sand, Andrew M. [0000-0002-7166-2066], Schapiro, Igor [0000-0001-8536-6869], Scott, Thais R. [0000-0002-5746-5517], Segarra-Martí, Javier [0000-0002-2076-3406], Segatta, Francesco [0000-0003-4150-6676], Sergentu, Dumitru-Claudiu [0000-0001-6570-5245], Shepard, Ron [0000-0002-0272-0824], Shu, Yinan [0000-0002-8371-0221], Sørensen, Lasse Kragh [0000-0002-1931-1867], Tenorio, Bruno Nunes Cabral [0000-0002-9702-998X], Truhlar, Donald G. [0000-0002-7742-7294], Ungur, Liviu [0000-0001-5015-4225], Vacher, Morgane [0000-0001-9418-6579], Veryazov, Valera [0000-0002-0172-7047], Li Manni, Giovanni, Fdez Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, L., Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov Gulak, Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J Patrick, Lindh, Roland

مصطلحات الفهرس: artículo

URL: http://hdl.handle.net/10261/350480
https://api.elsevier.com/content/abstract/scopus_id/85162813210
https://doi.org/10.1021/acs.jctc.3c00182
Journal of chemical theory and computation
Publisher's version
https://doi.org/10.1021/acs.jctc.3c00182
Sí
info:eu-repo/grantAgreement/EC/H2020/847648
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-128490NA-I00/ES/FOTOQUIMICA COHERENTE: MODELANDO LA PROPAGACION DE PAQUETES DE ONDAS ELECTRONICOS EN MOLECULAS
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127199NB-I00/ES/MECANISMO DE DAÑO EN EL ADN POR EXCITACION QUIMICA
info:eu-repo/grantAgreement/EC/H2020/851504
info:eu-repo/grantAgreement/EC/H2020/101027796
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-095460-B-I00/ES/DISEÑO RACIONAL DE NUEVOS CATALIZADORES HETEROGENEOS, ELECTROCATALIZADORES Y FOTOCATALIZADORES PARA LA PRODUCCION DE ENERGIA LIMPIA SOSTENIBLE A TRAVES DE LA CONVERSION DE H2
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113187GB-I00/ES/TRANSFERENCIA INTERMOLECULAR DE ENERGIA Y ELECTRONES MEDIANTE INTERACCION DE CONFIGURACIONES NO ORTOGONALES
info:eu-repo/grantAgreement/EC/HE/101062864
info:eu-repo/grantAgreement/EC/H2020/952165

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7

Electronic Resource

The OpenMolcas Web:A Community-Driven Approach to Advancing Computational Chemistry

المؤلفون: Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C.D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

المصدر: Li Manni , G , Fdez. Galván , I , Alavi , A , Aleotti , F , Aquilante , F , Autschbach , J , Avagliano , D , Baiardi , A , Bao , J J , Battaglia , S , Birnoschi , L , Blanco-González , A , Bokarev , S I , Broer , R , Cacciari , R , Calio , P B , Carlson , R K , Carvalho Couto , R , Cerdán , L , Chibotaru , L F , Chilton , N F , Church , J R , Conti , I , Coriani , S , Cuéllar-Zuquin , J , Daoud , R E , Dattani , N , Decleva , P , de Graaf , C , Delcey , M G , De Vico , L , Dobrautz , W , Dong , S S , Feng , R , Ferré , N , Filatov(Gulak) , M , Gagliardi , L , Garavelli , M , González , L , Guan , Y , Guo , M , Hennefarth , M R , Hermes , M R , Hoyer , C E , Huix-Rotllant , M , Jaiswal , V K , Kaiser , A , Kaliakin , D S , Khamesian , M , King , D S , Kochetov , V , Krośnicki , M , Kumaar , A A , Larsson , E D , Lehtola , S , Lepetit , M B , Lischka , H , López Ríos , P , Lundberg , M , Ma , D , Mai , S , Marquetand , P , Merritt , I C D , Montorsi , F , Mörchen , M , Nenov , A , Nguyen , V H A , Nishimoto , Y , Oakley , M S , Olivucci , M , Oppel , M , Padula , D , Pandharkar , R , Phung , Q M , Plasser , F , Raggi , G , Rebolini , E , Reiher , M , Rivalta , I , Roca-Sanjuán , D , Romig , T , Safari , A A , Sánchez-Mansilla , A , Sand , A M , Schapiro , I , Scott , T R , Segarra-Martí , J , Segatta , F , Sergentu , D C , Sharma , P , Shepard , R , Shu , Y , Staab , J K , Straatsma , T P , Sørensen , L K , Tenorio , B N C , Truhlar , D G , Ungur , L , Vacher , M , Veryazov , V , Voß , T A , Weser , O , Wu , D , Yang , X , Yarkony , D , Zhou , C , Zobel , J P & Lindh , R 2023 , ' The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry ' , Journal of Chemical Theory and Computation , vol. 19 , no. 20 , pp. 6933–6991 .

مصطلحات الفهرس: article

URL: https://orbit.dtu.dk/en/publications/c3d4b0c7-ffdc-41a9-bec0-922d5ec4a832
https://doi.org/10.1021/acs.jctc.3c00182
https://backend.orbit.dtu.dk/ws/files/334934173/acs.jctc.3c00182.pdf

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