Javier Carrasco

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Angelos MichaelidesUniversity of CambridgeVerified email at cam.ac.uk
Francesc IllasDepartament de Ciència de Materials i Química Fisica & IQTCUB, Universitat de BarcelonaVerified email at ub.edu
Oier ArcelusLaboratoire de Réactivité et Chimie des SolidesVerified email at cicenergigune.com
nebil a. katcho; n. a. katchoResearch Engineer, Institut Laue LangevinVerified email at ill.fr
Sanjaya D. SenanayakeSenior Chemist, Chemistry Division, Brookhaven National LaboratoryVerified email at bnl.gov
Wei LiuChangchun Institute of Applied Chemistry, Chinese Academy of SciencesVerified email at ciac.ac.cn
Zongyuan LiuResearch Associate, Chemistry Division, Brookhaven National LaboratoryVerified email at bnl.gov
Jiri KlimesResearcher (academic), Faculty of Mathematics and Physics, Charles University, PragueVerified email at karlov.mff.cuni.cz
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-Gesellschaft and IRIS-Adlershof of HU BerlinVerified email at fhi-berlin.mpg.de
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu
Ruben PerezProfessor & Director, Condensed Matter Physics Center (IFIMAC), Universidad Autonoma de MadridVerified email at uam.es
Hans-Joachim FreundProfessor, Fritz-Haber-InstitutVerified email at fhi-berlin.mpg.de
Timothy J. LawtonNatick Soldier Research, Development and Engineering CenterVerified email at mail.mil
Biswajit SantraSenior Scientist II, Schrödinger, Inc.Verified email at schrodinger.com
Gianfranco PacchioniDipartimento di Scienza dei Materiali, Università Milano BicoccaVerified email at unimib.it
Cristiana Di ValentinProfessore di Chimica Generale ed Inorganica, Università di Milano BicoccaVerified email at mater.unimib.it
Ariel LozanoULBVerified email at ulb.be
Joachim MaierDirector Emeritus, Max Planck Institute for Solid State ResearchVerified email at fkf.mpg.de
Ashleigh BaberJames Madison UniversityVerified email at jmu.edu
Stefan T. BromleyICREA Research ProfessorVerified email at ub.edu

Javier Carrasco

Ramon y Cajal Fellow, CIC Energigune, Miñano (Alava), Spain

Verified email at cicenergigune.com - Homepage

Chemistry Theoretical Catalysis Quantum Chemistry Computational Chemistry Physiscs


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First-principles and study of cerium oxides: Dependence on the effective U parameter C Loschen, J Carrasco, KM Neyman, F Illas Physical Review B 75 (3), 035115, 2007	779	2007
A molecular perspective of water at metal interfaces J Carrasco, A Hodgson, A Michaelides Nature materials 11 (8), 667-674, 2012	668	2012
Dry Reforming of Methane on a Highly‐Active Ni‐CeO₂ Catalyst: Effects of Metal‐Support Interactions on C−H Bond Breaking Z Liu, DC Grinter, PG Lustemberg, TD Nguyen‐Phan, Y Zhou, S Luo, ... Angewandte Chemie International Edition 55 (26), 7455-7459, 2016	336	2016
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding W Liu, J Carrasco, B Santra, A Michaelides, M Scheffler, A Tkatchenko Physical Review B 86 (24), 245405, 2012	311	2012
Atomic-level energy storage mechanism of cobalt hydroxide electrode for pseudocapacitors T Deng, W Zhang, O Arcelus, JG Kim, J Carrasco, SJ Yoo, W Zheng, ... Nature communications 8 (1), 15194, 2017	269	2017
A one-dimensional ice structure built from pentagons J Carrasco, A Michaelides, M Forster, S Haq, R Raval, A Hodgson Nature materials 8 (5), 427-431, 2009	268	2009
Ultrahigh performance all solid-state lithium sulfur batteries: salt anion’s chemistry-induced anomalous synergistic effect GG Eshetu, X Judez, C Li, M Martinez-Ibañez, I Gracia, O Bondarchuk, ... Journal of the American chemical society 140 (31), 9921-9933, 2018	263	2018
In Situ and Theoretical Studies for the Dissociation of Water on an Active Ni/CeO₂ Catalyst: Importance of Strong Metal–Support Interactions for the Cleavage of O … J Carrasco, D López‐Durán, Z Liu, T Duchoň, J Evans, SD Senanayake, ... Angewandte Chemie International Edition 54 (13), 3917-3921, 2015	237	2015
The role of van der Waals forces in water adsorption on metals J Carrasco, J Klimeš, A Michaelides The Journal of chemical physics 138 (2), 2013	213	2013
First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides J Carrasco, N Lopez, F Illas Physical review letters 93 (22), 225502, 2004	204	2004
First-principles calculations of the atomic and electronic structure of centers in the bulk and on the (001) surface of J Carrasco, F Illas, N Lopez, EA Kotomin, YF Zhukovskii, RA Evarestov, ... Physical Review B 73 (6), 064106, 2006	202	2006
Dual Substitution Strategy to Enhance Li⁺ Ionic Conductivity in Li₇La₃Zr₂O₁₂ Solid Electrolyte L Buannic, B Orayech, JM Lopez Del Amo, J Carrasco, NA Katcho, ... Chemistry of materials 29 (4), 1769-1778, 2017	201	2017
To wet or not to wet? Dispersion forces tip the balance for water ice on metals J Carrasco, B Santra, J Klimeš, A Michaelides Physical review letters 106 (2), 026101, 2011	198	2011
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces J Carrasco, W Liu, A Michaelides, A Tkatchenko The Journal of chemical physics 140 (8), 2014	190	2014
Artificial intelligence applied to battery research: hype or reality? T Lombardo, M Duquesnoy, H El-Bouysidy, F Årén, A Gallo-Bueno, ... Chemical Reviews 122 (12), 10899-10969, 2021	186	2021
Room-Temperature Activation of Methane and Dry Re-forming with CO₂ on Ni-CeO₂(111) Surfaces: Effect of Ce³⁺ Sites and Metal–Support Interactions on C–H … PG Lustemberg, PJ Ramírez, Z Liu, RA Gutierrez, DG Grinter, J Carrasco, ... Acs Catalysis 6 (12), 8184-8191, 2016	162	2016
Insight into the Adsorption of Water on the Clean CeO₂(111) Surface with van der Waals and Hybrid Density Functionals D Fernandez-Torre, K Kosmider, J Carrasco, MV Ganduglia-Pirovano, ... The Journal of Physical Chemistry C 116 (25), 13584-13593, 2012	139	2012
Ultralow-density nanocage-based metal-oxide polymorphs J Carrasco, F Illas, ST Bromley Physical review letters 99 (23), 235502, 2007	139	2007
Molecular-Level Understanding of CeO₂ as a Catalyst for Partial Alkyne Hydrogenation J Carrasco, G Vilé, D Fernández-Torre, R Pérez, J Pérez-Ramírez, ... The Journal of Physical Chemistry C 118 (10), 5352-5360, 2014	127	2014
Origins of Bistability and Na Ion Mobility Difference in P2‐ and O3‐Na_2/3Fe_2/3Mn_1/3O₂ Cathode Polymorphs NA Katcho, J Carrasco, D Saurel, E Gonzalo, M Han, F Aguesse, T Rojo Advanced Energy Materials 7 (1), 1601477, 2017	124	2017

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