Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Pablo López-Tarifa"'
Autor:
Pablo López-Tarifa, Joost M. Bakker, Olga V. Lushchikova, Zahra Jamshidi, Lucas Visscher, Douwe M. M. Huitema
Publikováno v:
Lushchikova, O V, Huitema, D M M, López-Tarifa, P, Visscher, L, Jamshidi, Z & Bakker, J M 2019, ' Structures of Cu n + (n = 3-10) Clusters Obtained by Infrared Action Spectroscopy ', Journal of Physical Chemistry Letters, vol. 10, no. 9, pp. 2151-2155 . https://doi.org/10.1021/acs.jpclett.9b00539
Journal of Physical Chemistry Letters, 10, 9, pp. 2151-2155
Journal of Physical Chemistry Letters, 10(9), 2151-2155. American Chemical Society
Journal of Physical Chemistry Letters, 10, 2151-2155
Journal of Physical Chemistry Letters, 10, 9, pp. 2151-2155
Journal of Physical Chemistry Letters, 10(9), 2151-2155. American Chemical Society
Journal of Physical Chemistry Letters, 10, 2151-2155
Coinage metal clusters are of great importance for a wide range of scientific fields, ranging from microscopy to catalysis. Despite their clear fundamental and technological importance, the experimental structural determination of copper clusters has
Autor:
Rafi Ullah, Georg Huhs, Emanuele Bosoni, Volker Blum, Alberto García, Pablo Ordejón, Emilio Artacho, Andrei Postnikov, Irina V. Lebedeva, Fabiano Corsetti, Richard Korytár, Miguel Pruneda, Ramón Cuadrado, Vladimir Dikan, Roberto Robles, Pablo García-Fernández, Jaime Ferrer, Mads Brandbyge, Javier Junquera, Jorge Cerdá, José M. Soler, Pedro Brandimarte, Nick Rübner Papior, Lin Lin, Victor Yu, Stephan Mohr, Sandra García, Sergio Illera, Peter Koval, Víctor M. García-Suárez, Arsalan Akhtar, Yann Pouillon, Pablo López-Tarifa, Sara G. Mayo, Julian D. Gale, Daniel Sánchez-Portal
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
instname
The Journal of Chemical Physics
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩
Digital.CSIC. Repositorio Institucional del CSIC
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
J. Chem. Phys. 152, 204108 (2020)
UCrea Repositorio Abierto de la Universidad de Cantabria
Universidad de Cantabria (UC)
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Scopus
RUO: Repositorio Institucional de la Universidad de Oviedo
Universidad de Oviedo (UNIOVI)
RUO. Repositorio Institucional de la Universidad de Oviedo
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
García, A, Papior, N R, Akhtar, A, Artacho, E, Blum, V, Bosoni, E, Brandimarte, P, Brandbyge, M, Cerdá, J I, Corsetti, F, Cuadrado, R, Dikan, V, Ferrer, J, Gale, J, García-Fernández, P, García-Suárez, V M, García, S, Huhs, G, Illera, S, Korytár, R, Koval, P, Lebedeva, I, Lin, L, López-Tarifa, P, Mayo, S G, Mohr, S, Ordejón, P, Postnikov, A, Pouillon, Y, Pruneda, M, Robles, R, Sánchez-Portal, D, Soler, J M, Ullah, R, Yu, V W & Junquera, J 2020, ' Siesta: Recent developments and applications ', Journal of Chemical Physics, vol. 152, no. 20, 204108 . https://doi.org/10.1063/5.0005077
instname
The Journal of Chemical Physics
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩
Digital.CSIC. Repositorio Institucional del CSIC
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
J. Chem. Phys. 152, 204108 (2020)
UCrea Repositorio Abierto de la Universidad de Cantabria
Universidad de Cantabria (UC)
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Scopus
RUO: Repositorio Institucional de la Universidad de Oviedo
Universidad de Oviedo (UNIOVI)
RUO. Repositorio Institucional de la Universidad de Oviedo
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
García, A, Papior, N R, Akhtar, A, Artacho, E, Blum, V, Bosoni, E, Brandimarte, P, Brandbyge, M, Cerdá, J I, Corsetti, F, Cuadrado, R, Dikan, V, Ferrer, J, Gale, J, García-Fernández, P, García-Suárez, V M, García, S, Huhs, G, Illera, S, Korytár, R, Koval, P, Lebedeva, I, Lin, L, López-Tarifa, P, Mayo, S G, Mohr, S, Ordejón, P, Postnikov, A, Pouillon, Y, Pruneda, M, Robles, R, Sánchez-Portal, D, Soler, J M, Ullah, R, Yu, V W & Junquera, J 2020, ' Siesta: Recent developments and applications ', Journal of Chemical Physics, vol. 152, no. 20, 204108 . https://doi.org/10.1063/5.0005077
This article is part of the JCP Special Topic on Electronic Structure Software.
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-1990s, SIESTA’s flexibility,
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-1990s, SIESTA’s flexibility,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a00924d7ef2c92eb2fbe94ad16c1f7a1
http://hdl.handle.net/2072/441541
http://hdl.handle.net/2072/441541
Autor:
Thomas Ruh, M. Lüders, William P. Huhn, Arash A. Mostofi, Alan O'Cais, Emine Kucukbenli, David Lopez-Duran, Volker Blum, Nick Rübner Papior, Yingzhou Li, Alfio Lazzaro, Micael J. T. Oliveira, Luigi Genovese, Yann Pouillon, Mike C. Payne, Stephan Mohr, Pablo López-Tarifa, Alberto García, Dominic J. Tildesley, Fabiano Corsetti, Marc Torrent, Georg Huhs, Víctor M. García-Suárez, Alin M. Elena, Nicolas Tancogne-Dejean, Miguel A. L. Marques, Damien Caliste, José M. Soler, Victor Yu, David A. Strubbe, Ask Hjorth Larsen, Sebastian Kokott, Daniel G. A. Smith, Emilio Artacho, Stefano de Gironcoli, Irina V. Lebedeva, J. Minár
Publikováno v:
The Journal of chemical physics, vol 153, iss 2
The Journal of Chemical Physics
Oliveira, M J T, Papior, N, Pouillon, Y, Blum, V, Artacho, E, Caliste, D, Corsetti, F, de Gironcoli, S, Elena, A M, García, A, García-Suárez, V M, Genovese, L, Huhn, W P, Huhs, G, Kokott, S, Küçükbenli, E, Larsen, A H, Lazzaro, A, Lebedeva, I V, Li, Y, López-Durán, D, López-Tarifa, P, Lüders, M, Marques, M A L, Minar, J, Mohr, S, Mostofi, A A, O'Cais, A, Payne, M C, Ruh, T, Smith, D G A, Soler, J M, Strubbe, D A, Tancogne-Dejean, N, Tildesley, D, Torrent, M & Yu, V W Z 2020, ' The CECAM electronic structure library and the modular software development paradigm ', The Journal of Chemical Physics, vol. 153, no. 2, 024117 . https://doi.org/10.1063/5.0012901
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
The Journal of chemical physics 153 (2020). doi:10.1063/5.0012901
info:cnr-pdr/source/autori:Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe/titolo:The CECAM electronic structure library and the modular software development paradigm/doi:10.1063%2F5.0012901/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:153
Digital.CSIC. Repositorio Institucional del CSIC
instname
The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901
The Journal of Chemical Physics
Oliveira, M J T, Papior, N, Pouillon, Y, Blum, V, Artacho, E, Caliste, D, Corsetti, F, de Gironcoli, S, Elena, A M, García, A, García-Suárez, V M, Genovese, L, Huhn, W P, Huhs, G, Kokott, S, Küçükbenli, E, Larsen, A H, Lazzaro, A, Lebedeva, I V, Li, Y, López-Durán, D, López-Tarifa, P, Lüders, M, Marques, M A L, Minar, J, Mohr, S, Mostofi, A A, O'Cais, A, Payne, M C, Ruh, T, Smith, D G A, Soler, J M, Strubbe, D A, Tancogne-Dejean, N, Tildesley, D, Torrent, M & Yu, V W Z 2020, ' The CECAM electronic structure library and the modular software development paradigm ', The Journal of Chemical Physics, vol. 153, no. 2, 024117 . https://doi.org/10.1063/5.0012901
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
The Journal of chemical physics 153 (2020). doi:10.1063/5.0012901
info:cnr-pdr/source/autori:Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe/titolo:The CECAM electronic structure library and the modular software development paradigm/doi:10.1063%2F5.0012901/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:153
Digital.CSIC. Repositorio Institucional del CSIC
instname
The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901
First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9635265d7c0d656f7a77c98f694a2339
https://escholarship.org/uc/item/7m5193tm
https://escholarship.org/uc/item/7m5193tm
Autor:
Marie-Anne Hervé du Penhoat, Krishna Kamol Ghose, Ayumi Narita, Marie-Pierre Gaigeot, Riccardo Spezia, A. Touati, Yudai Izumi, Marie-Françoise Politis, Akinari Yokoya, Pablo López-Tarifa, Rodolphe Vuilleumier, Kentaro Fujii
Publikováno v:
Radiation Research
Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
Radiation Research, Radiation Research Society, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
Radiation Research, Radiation Research Society, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
International audience; To experimentally investigate the role of hydration in the initial process of the decomposition of 2-deoxy-d-ribose (dR), which is a major component of the DNA backbone, we used mass spectrometry to monitor the ions desorbing
Autor:
Peter M. Kraus, Ursula Keller, Andrea Cannizzo, Akshaya K. Das, Oliver S. Wenger, Christopher Arrell, Jeroen A. van Bokhoven, Hans Jakob Wörner, Christopher J. Milne, Grigory Smolentsev, Joël Teuscher, Ursula Rothlisberger, Jacques-E. Moser, Matteo Lucchini, Majed Chergui, Peter Hamm, Markus Meuwly, Natalie Banerji, Pablo López-Tarifa, Elisa Liberatore
Publikováno v:
Structural Dynamics
Structural Dynamics, Vol 4, Iss 6, Pp 061508-061508-38 (2017)
Wörner, Hans Jakob; Arrell, Christopher A.; Banerji, Natalie; Cannizzo, Andrea; Chergui, Majed; Das, Akshaya K.; Hamm, Peter; Keller, Ursula; Kraus, Peter M.; Liberatore, Elisa; Lopez-Tarifa, Pablo; Lucchini, Matteo; Meuwly, Markus; Milne, Chris; Moser, Jacques-E.; Rothlisberger, Ursula; Smolentsev, Grigory; Teuscher, Joël; van Bokhoven, Jeroen A. and Wenger, Oliver (2017). Charge migration and charge transfer in molecular systems. Structural dynamics, 4(6), 061508. AIP Publishing 10.1063/1.4996505
Structural Dynamics, 4 (6)
Structural Dynamics, Vol 4, Iss 6, Pp 061508-061508-38 (2017)
Wörner, Hans Jakob; Arrell, Christopher A.; Banerji, Natalie; Cannizzo, Andrea; Chergui, Majed; Das, Akshaya K.; Hamm, Peter; Keller, Ursula; Kraus, Peter M.; Liberatore, Elisa; Lopez-Tarifa, Pablo; Lucchini, Matteo; Meuwly, Markus; Milne, Chris; Moser, Jacques-E.; Rothlisberger, Ursula; Smolentsev, Grigory; Teuscher, Joël; van Bokhoven, Jeroen A. and Wenger, Oliver (2017). Charge migration and charge transfer in molecular systems. Structural dynamics, 4(6), 061508. AIP Publishing 10.1063/1.4996505
Structural Dynamics, 4 (6)
The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field
Autor:
Manuel Alcamí, Ursula Rothlisberger, Fernando Martín, Jean-Philippe Champeaux, Marie-Anne Hervé du Penhoat, Arnaud Le Padellec, P Moretto-Capelle, Rodophe Vuilleumier, Marie-Pierre Gaigeot, Marie-Françoise Politis, Pablo López-Tarifa, Ivano Tavernelli
Publikováno v:
Open Physics
Open Physics, De Gruyter, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩
Open Physics, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
Open Physics, Vol 12, Iss 2, Pp 97-102 (2014)
Open Physics, De Gruyter, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩
Open Physics, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
Open Physics, Vol 12, Iss 2, Pp 97-102 (2014)
We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae39d414f8a5f9d73b862bbc94a74d31
https://hal.archives-ouvertes.fr/hal-00982119
https://hal.archives-ouvertes.fr/hal-00982119
Autor:
Pablo López-Tarifa, Manuel Alcamí, Fernando Martín, Estefanía Rossich, Marie-Pierre Gaigeot, Marie-Anne Hervé du Penhoat, Ivano Tavernelli, Piekarski, Yang Wang, Marie-Françoise Politis, Rodolphe Vuilleumier, Sergio Díaz-Tendero, Dariusz Grzegorz
Publikováno v:
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
Journal of Physics: Conference Series
Journal of Physics: Conference Series, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩
Journal of Physics: Conference Series, IOP Publishing, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩
instname
Journal of Physics: Conference Series
Journal of Physics: Conference Series, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩
Journal of Physics: Conference Series, IOP Publishing, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩
International audience; Fragmentation of doubly charged biomolecules, uracil and amino acids, has been investigated using different ab inito Molecular Dynamics Methods. Time-Dependent Density Functional Theory Molecular Dynamics give a description of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::756d9a357a93de151e5eb8beec3f1ccd
http://hdl.handle.net/20.500.12614/2303
http://hdl.handle.net/20.500.12614/2303
Autor:
M.-A. Hervé du Penhoat, Rodolphe Vuilleumier, Marie-Françoise Politis, Krishna Kamol Ghose, Y. Jeanvoine, Marie-Christine Bacchus-Montabonel, Marie-Pierre Gaigeot, Pablo López-Tarifa
Publikováno v:
Journal of Molecular Modeling
Journal of Molecular Modeling, Springer Verlag (Germany), 2014, 20, pp.2221. ⟨10.1007/s00894-014-2221-9⟩
Journal of Molecular Modeling, 2014, 20, pp.2221. ⟨10.1007/s00894-014-2221-9⟩
Journal of Molecular Modeling, Springer Verlag (Germany), 2014, 20, pp.2221. ⟨10.1007/s00894-014-2221-9⟩
Journal of Molecular Modeling, 2014, 20, pp.2221. ⟨10.1007/s00894-014-2221-9⟩
International audience; Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at
Autor:
Marie-Anne Hervé du Penhoat, Arnaud Le Padellec, Marie-Françoise Politis, Jean-Philippe Champeaux, Fernando Martín, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Manuel Alcamí, P Moretto-Capelle, Ivano Tavernelli, Pablo López-Tarifa
Publikováno v:
Journal of Physics: Conference Series
Journal of Physics: Conference Series, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩
Journal of Physics: Conference Series, IOP Publishing, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
Journal of Physics: Conference Series, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩
Journal of Physics: Conference Series, IOP Publishing, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
International audience; We have studied the fragmentation of uracil in both gas phase and water environments. We have applied a combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate fra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9afcee13a75adb9f93d0d044ed4d21c9
https://hal.science/hal-00908690
https://hal.science/hal-00908690
Publikováno v:
Research in Optical Sciences.
A combination of Time-Dependent Density Functional Molecular Dynamics and Born-Oppenheimer Molecular Dynamics is applied to study the first stages that follow the singly and doubly electron ionization of small biomolecules.