Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
---|---|---|---|
1 |
Material Type: Artigo
|
N doping of TiO2(110): photoemission and density-functional studiesNambu, A ; Graciani, J ; Rodriguez, J A ; Wu, Q ; Fujita, E ; Sanz, J FdezThe Journal of chemical physics, 2006-09, Vol.125 (9), p.094706-094706 [Periódico revisado por pares]United StatesTexto completo disponível |
|
2 |
Material Type: Artigo
|
Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarinSánchez-de-Armas, R. ; San-Miguel, M.A. ; Oviedo, J. ; Sanz, J. FdezComputational and theoretical chemistry, 2011-11, Vol.975 (1), p.99-105 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
|
3 |
Material Type: Artigo
|
Interaction of oxygen with TiN(001): N<-->O exchange and oxidation processGraciani, J ; Fdez Sanz, J ; Asaki, T ; Nakamura, K ; Rodriguez, J AThe Journal of chemical physics, 2007-06, Vol.126 (24), p.244713-244713 [Periódico revisado por pares]United StatesTexto completo disponível |
|
4 |
Material Type: Artigo
|
Molecular dynamics simulations of Na deposition on the TiO2(110) surfaceSAN MIGUEL, M. A ; CALZADO, C. J ; FDEZ. SANZ, JSurface science, 1998-06, Vol.409 (1), p.92-100 [Periódico revisado por pares]Lausanne: Elsevier ScienceTexto completo disponível |
|
5 |
Material Type: Artigo
|
Modern quantum chemistry with [Open]MolcasAquilante, Francesco ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ; Delcey, Mickaël ; Fdez. Galván, Ignacio ; Ferré, Nicolas ; Freitag, Leon ; Garavelli, Marco ; Gong, Xuejun ; Knecht, Stefan ; Larsson, Ernst D. ; Lindh, Roland ; Lundberg, Marcus ; Malmqvist, Per Åke ; Nenov, Artur ; Norell, Jesper ; Odelius, Michael ; Olivucci, Massimo ; Pedersen, Thomas B. ; Pedraza-González, Laura ; Phung, Quan M. ; Pierloot, Kristine ; Reiher, Markus ; Schapiro, Igor ; Segarra-Martí, Javier ; Segatta, Francesco ; Seijo, Luis ; Sen, Saumik ; Sergentu, Dumitru-Claudiu ; Stein, Christopher J. ; Ungur, Liviu ; Vacher, Morgane ; Valentini, Alessio ; Veryazov, ValeraThe Journal of chemical physics, 2020-06, Vol.152 (21), p.214117-214117 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
|
6 |
Material Type: Artigo
|
OpenMolcas: From Source Code to InsightFdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ; Autschbach, Jochen ; Bao, Jie J ; Bokarev, Sergey I ; Bogdanov, Nikolay A ; Carlson, Rebecca K ; Chibotaru, Liviu F ; Creutzberg, Joel ; Dattani, Nike ; Delcey, Mickaël G ; Dong, Sijia S ; Dreuw, Andreas ; Freitag, Leon ; Frutos, Luis Manuel ; Gagliardi, Laura ; Gendron, Frédéric ; Giussani, Angelo ; González, Leticia ; Grell, Gilbert ; Guo, Meiyuan ; Hoyer, Chad E ; Johansson, Marcus ; Keller, Sebastian ; Knecht, Stefan ; Kovačević, Goran ; Källman, Erik ; Li Manni, Giovanni ; Lundberg, Marcus ; Ma, Yingjin ; Mai, Sebastian ; Malhado, João Pedro ; Malmqvist, Per Åke ; Marquetand, Philipp ; Mewes, Stefanie A ; Norell, Jesper ; Olivucci, Massimo ; Oppel, Markus ; Phung, Quan Manh ; Pierloot, Kristine ; Plasser, Felix ; Reiher, Markus ; Sand, Andrew M ; Schapiro, Igor ; Sharma, Prachi ; Stein, Christopher J ; Sørensen, Lasse Kragh ; Truhlar, Donald G ; Ugandi, Mihkel ; Ungur, Liviu ; Valentini, Alessio ; Vancoillie, Steven ; Veryazov, Valera ; Weser, Oskar ; Wesołowski, Tomasz A ; Widmark, Per-Olof ; Wouters, Sebastian ; Zech, Alexander ; Zobel, J. Patrick ; Lindh, RolandJournal of chemical theory and computation, 2019-11, Vol.15 (11), p.5925-5964 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
|
7 |
Material Type: Artigo
|
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational ChemistryLi 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 ; 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 ; 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 ; Lundberg, Marcus ; Ma, Dongxia ; Mai, Sebastian ; Marquetand, Philipp ; Merritt, Isabella C. D. ; Montorsi, Francesco ; Mörchen, Maximilian ; Nenov, Artur ; Nguyen, Vu Ha Anh ; Nishimoto, Yoshio ; Olivucci, Massimo ; Padula, Daniele ; Pandharkar, Riddhish ; Phung, Quan Manh ; Plasser, Felix ; Raggi, Gerardo ; Rebolini, Elisa ; Reiher, Markus ; Roca-Sanjuán, Daniel ; Romig, Thies ; Safari, Arta Anushirwan ; Sánchez-Mansilla, Aitor ; Sand, Andrew M. ; Schapiro, Igor ; Segarra-Martí, Javier ; Segatta, Francesco ; Sergentu, Dumitru-Claudiu ; Sharma, Prachi ; Shepard, Ron ; 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, RolandJournal of chemical theory and computation, 2023-10, Vol.19 (20), p.6933-6991 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
|
8 |
Material Type: Artigo
|
Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuringPlata, Jose J ; Blancas, Ernesto J ; Márquez, Antonio M ; Posligua, Victor ; Javier Fdez Sanz ; Grau-Crespo, RicardoJournal of materials chemistry. A, Materials for energy and sustainability, 2023-08, Vol.11 (31), p.16734-16742 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
|
9 |
Material Type: Artigo
|
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional TheoryCalio, Paul B. ; Hermes, Matthew R. ; Bao, Jie J. ; Galván, Ignacio Fdez ; Lindh, Roland ; Truhlar, Donald G. ; Gagliardi, LauraThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (9), p.1698-1706 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
|
10 |
Material Type: Artigo
|
Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanonesAugusto, Felipe A ; Francés-Monerris, Antonio ; Fdez Galván, Ignacio ; Roca-Sanjuán, Daniel ; Bastos, Erick L ; Baader, Wilhelm J ; Lindh, RolandPhysical chemistry chemical physics : PCCP, 2017, Vol.19 (5), p.3955-3962 [Periódico revisado por pares]EnglandTexto completo disponível |