{"id":33,"date":"2016-09-21T18:17:17","date_gmt":"2016-09-21T18:17:17","guid":{"rendered":"http:\/\/qcexval.uv.es\/?page_id=33"},"modified":"2021-04-19T16:29:55","modified_gmt":"2021-04-19T16:29:55","slug":"2016-2","status":"publish","type":"page","link":"http:\/\/qcexval.uv.es\/?page_id=33","title":{"rendered":"2016"},"content":{"rendered":"

List of QCEXVAL publications in 2016:<\/strong><\/h2>\r\n\r\n
\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n
\"\"<\/td>\r\n“<\/a>Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2<\/a>“<\/a><\/strong>
Javier Segarra-Mart\u00ed, Antonio Franc\u00e9s-Monerris,\u00a0Daniel Roca-Sanju\u00e1n and Manuela Merch\u00e1n
Molecules<\/em> (2016), Vol. 21<\/strong>, 1666<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“Ab initio quantum-chemical computations of the electronic states in HgBr2<\/sub> and IBr: Molecules of interest on the Earth’s atmosphere”<\/strong><\/a>
Sebastian Sitkiewicz, Josep Oliva, Juan Z. D\u00e1valos, Rafael Notario, Alfonso Saiz-Lopez, Diego Ricardo Alcoba, Ofelia B. O\u00f1a and Daniel Roca-Sanju\u00e1n
The Journal of Chemical Physics <\/em>(2016), Vol. 145<\/strong>, 244304<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles”<\/a><\/strong>
Leandro A. Estrada, Antonio Franc\u00e9s-Monerris, Igor Schapiro, Massimo Olivucci and Daniel Roca-Sanju\u00e1n
Physical Chemistry Chemical Physics<\/em> (2016), Vol. 18<\/strong>, 32786-32795<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“From White to Red: Electric\u2010Field Dependent Chromaticity of Light\u2010Emitting Electrochemical Cells based on Archetypal Porphyrins”<\/strong><\/a>
Michael D.. Weber, Judith E. Wittmann, Alexandra Burger, Osman Bar\u0131\u015f Malc\u0131o\u011flu, Javier Segarra\u2010Mart\u00ed, Andreas Hirsch, Pedro B. Coto, Michel Bockstedte and Rub\u00e9n D. Costa
Advanced Functional Materials<\/em>\u00a0(2016), Vol. 26<\/strong>, 6737\u20136750<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“<\/strong><\/a>Computing the Absorption and Emission Spectra of 5MethylCytidine in Different Solvents: a Test-Case for Different Solvation Models<\/a>“<\/strong>
Lara Martinez-Fernandez, Ana Julieta Pepino, Javier Segarra-Mart\u00ed, Akos Banyasz, Marco Garavelli and Roberto Improta
Journal of Chemical Theory and Computation<\/em> (2016), Vol. 12<\/strong>, 4430-4439<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Non-Aqueous Media”<\/strong><\/a>
Isabel Aparici-Espert, Antonio Franc\u00e9s-Monerris, Gemma M. Rodr\u00edguez-Mu\u00f1iz, Daniel Roca-Sanju\u00e1n, Virginie Lhiaubet-Vallet and Miguel A. Miranda
The Journal of Organic Chemistry<\/em> (2016), Vol. 81<\/strong>, 4031-4038<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“Spectroscopic fingerprints of DNA\/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra”<\/a><\/strong>
Angelo Giussani, Javier Segarra-Mart\u00ed\u00ad, Artur Nenov, Ivan Rivalta, Alessandra Tolomelli, Shaul Mukamel and Marco Garavelli
Theoretical Chemistry Accounts<\/em> (2016), Vol. 135<\/strong>,\u00a0121<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“Multiple decay mechanisms and 2D-UV spectroscopic fingerprints of singlet excited solvated adenine-uracil monophosphate”<\/a><\/strong>
Quansong Li, Angelo Giussani, Javier Segarra-Mart\u00ed, Artur Nenov, Ivan Rivalta, Alexander A. Voityuk, Shaul Mukamel, Daniel Roca-Sanju\u00e1n, Marco Garavelli and Llu\u00eds Blancafort
Chemistry – A European Journal <\/em>(2016), \u00a0Vol. 22<\/strong>, 7497-7507<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“Hydrogen abstraction by photoexcited benzophenone: Consequences for DNA photosensitization”<\/a><\/strong>
Marco Marazzi, Meilani Wibowo, Hugo Gattuso, Elise Dumont, Daniel Roca-Sanju\u00e1n and Antonio Monari
Physical Chemistry Chemical Physics<\/em> (2016), Vol. 18<\/strong>, 7829<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics”<\/a><\/strong>
Marco Marazzi, Sebastian Mai, Daniel Roca-Sanju\u00e1n, Micka\u00ebl G. Delcey, Roland Lindh, Leticia Gonz\u00e1lez and Antonio Monari
The Journal of Physical Chemistry Letters <\/em>(2016), Vol. 7<\/strong>, 622-626<\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n
\"\"<\/td>\r\n“Theoretical study on the excited-state \u03c0-stacking versus intermolecular hydrogen-transfer processes in the guanine\u2013cytosine\/cytosine trimer”<\/a><\/strong>
Antonio Franc\u00e9s-Monerris, Javier Segarra-Mart\u00ed, Manuela Merch\u00e1n and Daniel Roca-Sanju\u00e1n
Theoretical Chemistry Accounts\u00a0<\/em>(2016),\u00a0Vol. 135<\/strong><\/td>\r\n		\"\"<\/td>\r\n<\/tr>\r\n<\/tbody>\r\n<\/table>\r\n<\/figure>\r\n","protected":false},"excerpt":{"rendered":"

List of QCEXVAL publications in 2016: “Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2“Javier Segarra-Mart\u00ed, Antonio Franc\u00e9s-Monerris,\u00a0Daniel Roca-Sanju\u00e1n and Manuela Merch\u00e1nMolecules (2016), Vol. 21, 1666 “Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere”Sebastian Sitkiewicz, Josep Oliva, Juan Z. D\u00e1valos, Rafael Notario, Alfonso Saiz-Lopez, Diego Ricardo Alcoba, Ofelia B. O\u00f1a and Daniel Roca-Sanju\u00e1nThe Journal of Chemical Physics (2016), Vol. 145, 244304 “Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles”Leandro A. Estrada, Antonio Franc\u00e9s-Monerris, Igor Schapiro, Massimo Olivucci and Daniel Roca-Sanju\u00e1nPhysical Chemistry Chemical Physics (2016), Vol. 18, 32786-32795 “From White to Red: Electric\u2010Field<\/p>\n

Read More<\/span><\/a><\/div>\n

Read more<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"yoast_head":"\n2016 - QCEXVAL<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"http:\/\/qcexval.uv.es\/?page_id=33\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"2016 - QCEXVAL\" \/>\n<meta property=\"og:description\" content=\"List of QCEXVAL publications in 2016: “Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2“Javier Segarra-Mart\u00ed, Antonio Franc\u00e9s-Monerris,\u00a0Daniel Roca-Sanju\u00e1n and Manuela Merch\u00e1nMolecules (2016), Vol. 21, 1666 “Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere”Sebastian Sitkiewicz, Josep Oliva, Juan Z. D\u00e1valos, Rafael Notario, Alfonso Saiz-Lopez, Diego Ricardo Alcoba, Ofelia B. O\u00f1a and Daniel Roca-Sanju\u00e1nThe Journal of Chemical Physics (2016), Vol. 145, 244304 “Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles”Leandro A. Estrada, Antonio Franc\u00e9s-Monerris, Igor Schapiro, Massimo Olivucci and Daniel Roca-Sanju\u00e1nPhysical Chemistry Chemical Physics (2016), Vol. 18, 32786-32795 “From White to Red: Electric\u2010FieldRead More\" \/>\n<meta property=\"og:url\" content=\"http:\/\/qcexval.uv.es\/?page_id=33\" \/>\n<meta property=\"og:site_name\" content=\"QCEXVAL\" \/>\n<meta property=\"article:modified_time\" content=\"2021-04-19T16:29:55+00:00\" \/>\n<meta property=\"og:image\" content=\"http:\/\/qcexval.uv.es\/wp-content\/uploads\/2021\/04\/toc1.jpg\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:site\" content=\"@qcexval\" \/>\n<meta name=\"twitter:label1\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data1\" content=\"7 minutes\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"http:\/\/qcexval.uv.es\/?page_id=33\",\"url\":\"http:\/\/qcexval.uv.es\/?page_id=33\",\"name\":\"2016 - QCEXVAL\",\"isPartOf\":{\"@id\":\"http:\/\/qcexval.uv.es\/#website\"},\"datePublished\":\"2016-09-21T18:17:17+00:00\",\"dateModified\":\"2021-04-19T16:29:55+00:00\",\"breadcrumb\":{\"@id\":\"http:\/\/qcexval.uv.es\/?page_id=33#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"http:\/\/qcexval.uv.es\/?page_id=33\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"http:\/\/qcexval.uv.es\/?page_id=33#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"http:\/\/qcexval.uv.es\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Publications\",\"item\":\"http:\/\/qcexval.uv.es\/?page_id=31\"},{\"@type\":\"ListItem\",\"position\":3,\"name\":\"2016\"}]},{\"@type\":\"WebSite\",\"@id\":\"http:\/\/qcexval.uv.es\/#website\",\"url\":\"http:\/\/qcexval.uv.es\/\",\"name\":\"QCEXVAL\",\"description\":\"The Excited State Quantum Chemistry Group\",\"publisher\":{\"@id\":\"http:\/\/qcexval.uv.es\/#organization\"},\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"http:\/\/qcexval.uv.es\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"en-US\"},{\"@type\":\"Organization\",\"@id\":\"http:\/\/qcexval.uv.es\/#organization\",\"name\":\"QCEXVAL\",\"url\":\"http:\/\/qcexval.uv.es\/\",\"logo\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"http:\/\/qcexval.uv.es\/#\/schema\/logo\/image\/\",\"url\":\"http:\/\/qcexval.uv.es\/wp-content\/uploads\/2021\/03\/cropped-Logo4.3-1.jpg\",\"contentUrl\":\"http:\/\/qcexval.uv.es\/wp-content\/uploads\/2021\/03\/cropped-Logo4.3-1.jpg\",\"width\":512,\"height\":512,\"caption\":\"QCEXVAL\"},\"image\":{\"@id\":\"http:\/\/qcexval.uv.es\/#\/schema\/logo\/image\/\"},\"sameAs\":[\"https:\/\/twitter.com\/qcexval\"]}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"2016 - QCEXVAL","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"http:\/\/qcexval.uv.es\/?page_id=33","og_locale":"en_US","og_type":"article","og_title":"2016 - QCEXVAL","og_description":"List of QCEXVAL publications in 2016: “Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2“Javier Segarra-Mart\u00ed, Antonio Franc\u00e9s-Monerris,\u00a0Daniel Roca-Sanju\u00e1n and Manuela Merch\u00e1nMolecules (2016), Vol. 21, 1666 “Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere”Sebastian Sitkiewicz, Josep Oliva, Juan Z. D\u00e1valos, Rafael Notario, Alfonso Saiz-Lopez, Diego Ricardo Alcoba, Ofelia B. O\u00f1a and Daniel Roca-Sanju\u00e1nThe Journal of Chemical Physics (2016), Vol. 145, 244304 “Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles”Leandro A. Estrada, Antonio Franc\u00e9s-Monerris, Igor Schapiro, Massimo Olivucci and Daniel Roca-Sanju\u00e1nPhysical Chemistry Chemical Physics (2016), Vol. 18, 32786-32795 “From White to Red: Electric\u2010FieldRead More","og_url":"http:\/\/qcexval.uv.es\/?page_id=33","og_site_name":"QCEXVAL","article_modified_time":"2021-04-19T16:29:55+00:00","og_image":[{"url":"http:\/\/qcexval.uv.es\/wp-content\/uploads\/2021\/04\/toc1.jpg"}],"twitter_card":"summary_large_image","twitter_site":"@qcexval","twitter_misc":{"Est. reading time":"7 minutes"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"http:\/\/qcexval.uv.es\/?page_id=33","url":"http:\/\/qcexval.uv.es\/?page_id=33","name":"2016 - QCEXVAL","isPartOf":{"@id":"http:\/\/qcexval.uv.es\/#website"},"datePublished":"2016-09-21T18:17:17+00:00","dateModified":"2021-04-19T16:29:55+00:00","breadcrumb":{"@id":"http:\/\/qcexval.uv.es\/?page_id=33#breadcrumb"},"inLanguage":"en-US","potentialAction":[{"@type":"ReadAction","target":["http:\/\/qcexval.uv.es\/?page_id=33"]}]},{"@type":"BreadcrumbList","@id":"http:\/\/qcexval.uv.es\/?page_id=33#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"http:\/\/qcexval.uv.es\/"},{"@type":"ListItem","position":2,"name":"Publications","item":"http:\/\/qcexval.uv.es\/?page_id=31"},{"@type":"ListItem","position":3,"name":"2016"}]},{"@type":"WebSite","@id":"http:\/\/qcexval.uv.es\/#website","url":"http:\/\/qcexval.uv.es\/","name":"QCEXVAL","description":"The Excited State Quantum Chemistry Group","publisher":{"@id":"http:\/\/qcexval.uv.es\/#organization"},"potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"http:\/\/qcexval.uv.es\/?s={search_term_string}"},"query-input":"required name=search_term_string"}],"inLanguage":"en-US"},{"@type":"Organization","@id":"http:\/\/qcexval.uv.es\/#organization","name":"QCEXVAL","url":"http:\/\/qcexval.uv.es\/","logo":{"@type":"ImageObject","inLanguage":"en-US","@id":"http:\/\/qcexval.uv.es\/#\/schema\/logo\/image\/","url":"http:\/\/qcexval.uv.es\/wp-content\/uploads\/2021\/03\/cropped-Logo4.3-1.jpg","contentUrl":"http:\/\/qcexval.uv.es\/wp-content\/uploads\/2021\/03\/cropped-Logo4.3-1.jpg","width":512,"height":512,"caption":"QCEXVAL"},"image":{"@id":"http:\/\/qcexval.uv.es\/#\/schema\/logo\/image\/"},"sameAs":["https:\/\/twitter.com\/qcexval"]}]}},"_links":{"self":[{"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=\/wp\/v2\/pages\/33"}],"collection":[{"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=33"}],"version-history":[{"count":32,"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=\/wp\/v2\/pages\/33\/revisions"}],"predecessor-version":[{"id":1281,"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=\/wp\/v2\/pages\/33\/revisions\/1281"}],"up":[{"embeddable":true,"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=\/wp\/v2\/pages\/31"}],"wp:attachment":[{"href":"http:\/\/qcexval.uv.es\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=33"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}