Zobrazeno 1 - 10
of 61
pro vyhledávání: '"Javier Segarra-Martí"'
Publikováno v:
Entropy, Vol 16, Iss 7, Pp 4101-4120 (2014)
The spectroscopic features of the multilayer honeycomb model of structured water are analyzed on theoretical grounds, by using high-level ab initio quantum-chemical methodologies, through model systems built by two fused hexagons of water molecules:
Externí odkaz:
https://doaj.org/article/5c9a8dd30fd2400d99f919e28ad1df6f
Publikováno v:
Molecules, Vol 21, Iss 12, p 1666 (2016)
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the comple
Externí odkaz:
https://doaj.org/article/f3bdf06d7d154e0e926205d428fe94e6
Autor:
Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation.
Autor:
Stefano Battaglia, Yi-Chun Chu, Stefano Corni, Juliana Cuéllar-Zuquin, Piotr de Silva, Leonardo Evaristo de Sousa, Adrian L. Dempwolff, Valentin Diez-Cabanes, Pavlo O. Dral, Andreas Dreuw, Simona Fantacci, Daniele Fazzi, Ignacio Fdez. Galván, Antonio Francés-Monerris, Jacopo Fregoni, Luis Manuel Frutos, Cristina García-Iriepa, Angelo Giussani, John M. Herbert, Alejandro Jodra, Waldemar Kaiser, M.G. Khrenova, Jingbai Li, Roland Lindh, Steven A. Lopez, Raúl Losantos, Zhao-Xue Luan, Marco Marazzi, Lara Martínez-Fernández, Edoardo Mosconi, Isabelle Navizet, Martina Nucci, Mariachiara Pastore, Daniel Roca-Sanjuán, Diego Sampedro, A.P. Savitsky, Javier Segarra-Martí, Morgane Vacher, Xin-Ping Wu, Ming-Yu Yang, Lin Zhao, Zi-Jian Zhou
Publikováno v:
Theoretical and Computational Photochemistry ISBN: 9780323917384
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2cb3ddcfe3393db071befb4019b0c336
https://doi.org/10.1016/b978-0-323-91738-4.09992-9
https://doi.org/10.1016/b978-0-323-91738-4.09992-9
Publikováno v:
Theoretical and Computational Photochemistry ISBN: 9780323917384
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::96ef27b60773541ab33903de2dda8765
https://doi.org/10.1016/b978-0-323-91738-4.00006-3
https://doi.org/10.1016/b978-0-323-91738-4.00006-3
Publikováno v:
Segarra Martí, Javier Tran, Thierry Bearpark, Michael J. 2022 3-Methylation alters excited state decay in photoionised uracil Physical Chemistry Chemical Physics 24 27038 27046
UV and VUV-induced processes in DNA/RNA nucleobases are central to understand photo-damaging and photo-protecting mechanisms in our genetic material. Here we model the events following photoionisation and electronic excitation in uracil, methylated i
Autor:
Michael J. Bearpark, David P. Tew, Hans Hon Sang Chan, Nathan Fitzpatrick, Javier Segarra-Martí
Publikováno v:
Physical Chemistry Chemical Physics
Chan, Hans H. S. Fitzpatrick, Nathan Segarra Martí, Javier Bearpark, Michael J. Tew, David P. 2021 Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states Physical Chemistry Chemical Physics 23 26438 26450
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Chan, Hans H. S. Fitzpatrick, Nathan Segarra Martí, Javier Bearpark, Michael J. Tew, David P. 2021 Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states Physical Chemistry Chemical Physics 23 26438 26450
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive resource scaling. The Variational Quantum Deflation (
Autor:
Juliana Cuéllar-Zuquin, Javier Carmona-García, Miriam Navarrete-Miguel, Luis Cerdán, Antonio Francés-Monerris, Angelo Giussani, Javier Segarra-Martí, Daniel Roca-Sanjuán
Publikováno v:
Photochemistry ISBN: 9781839165672
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a0e3f6d48c828cd01189f66eb4e3431
https://doi.org/10.1039/9781839167676-00028
https://doi.org/10.1039/9781839167676-00028
Autor:
Antonio Francés-Monerris, Javier Segarra-Martí, Antonio Monari, B.-W. Ding, Angelo Giussani, Javier Carmona-García, Daniel Roca-Sanjuán, Y.-J. Liu, Miriam Navarrete-Miguel
Recent progress (2018–2019) in the field of quantum chemistry applied to the excited electronic state are presented in this book chapter. General developments of methods and theory are described first, followed by applications organised in three ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c911f5b0144e578aa5631904c894a9e3
https://doi.org/10.1039/9781839162114-00024
https://doi.org/10.1039/9781839162114-00024
Autor:
Michael J. Bearpark, Javier Segarra-Martí, Marco Garavelli, Francesco Segatta, Artur Nenov, Ivan Rivalta, Tristan A Mackenzie
Publikováno v:
Faraday Discussions
In this discussion we present a methodology to describe spectral lineshape from first principles, providing insight into the solvent–solute molecular interactions in terms of static and dynamic disorder and how these shape the signals recorded expe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1de9a365dc26854a6c0cefff22c24e4
https://hdl.handle.net/11585/731940
https://hdl.handle.net/11585/731940