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Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

Aixiao Li , Jean-Philip Piquemal , Johannes Richardi , Monica Calatayud
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2016, 646, pp.247-252. ⟨10.1016/j.susc.2015.06.009⟩
Journal articles hal-01171804v1
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Hydrogen activation on Anatase TiO2: Effect of surface termination

Baohuan Wei , Monica Calatayud
Catalysis Today, 2021, ⟨10.1016/j.cattod.2021.11.020⟩
Journal articles hal-03448788v1
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Scaling reducibility of metal oxides

Z. Helali , A. Jedidi , O. A. Syzgantseva , M. Calatayud , C. Minot et al.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (9), pp.100. ⟨10.1007/s00214-017-2130-y⟩
Journal articles hal-01582563v1
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H2 Dissociation and Oxygen Vacancy Formation on Ce2O3 Surfaces

O. Matz , M. Calatayud
Topics in Catalysis, 2019, 62 (12-16), pp.956-967. ⟨10.1007/s11244-019-01183-0⟩
Journal articles hal-02496932v1
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Multi-Scale Modelling of Aggregation of TiO2 Nanoparticle Suspensions in Water

Giulia Mancardi , Matteo Alberghini , Neus Aguilera-Porta , Monica Calatayud , Pietro Asinari et al.
Nanomaterials, 2022, 12 (2), pp.217. ⟨10.3390/nano12020217⟩
Journal articles hal-03542957v1
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Can the environmental TEM confirm atomistic models of adsorbed molecules at surfaces of solids?

Matthieu Bugnet , Ihor Pershukov , Olivier Matz , Monica Calatayud , Thierry Epicier et al.
M&M 2019, Aug 2019, Portland, United States. pp.1440-1441, ⟨10.1017/S1431927619007931⟩
Conference papers hal-02351353v1
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The role of dispersion forces in metal-supported self-assembled monolayers

Roberto A. Boto , J. Contreras-García , M. Calatayud
Computational and Theoretical Chemistry, 2015, 1053, pp.322-327. ⟨10.1016/j.comptc.2014.10.015⟩
Journal articles hal-01102760v1
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Understanding the Role of Rutile TiO2 Surface Orientation on Molecular Hydrogen Activation

Baohuan Wei , Frederik Tielens , Monica Calatayud
Nanomaterials, 2019, 9 (9), pp.1199. ⟨10.3390/nano9091199⟩
Journal articles hal-02344620v1
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Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids

Rita Maji , Elena Degoli , Monica Calatayud , Valérie Véniard , Eleonora Luppi et al.
Preprints, Working Papers, ... hal-03775538v1
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Modelling rutile TiO 2 nanorod growth preferences: a Density Functional Theory study

Hsin-Hung Chou , Sofia Ya-Hsuan Liou , Monica Calatayud
Catalysis Today, In press, ⟨10.1016/j.cattod.2020.02.007⟩
Journal articles hal-02496863v1

Tackling active sites in supported vanadium oxide catalysts, which one is “operando” working?

Miguel A. Bañares , Marco Daturi , Pedro Ávila , Monica Calatayud , M. Martinez-Huerta et al.
252th ACS National Meeting & Exposition, "Symposium in honor of Israel E. Wachs: Celebrating Three Decades in Academia", Aug 2016, Philadelphia, United States
Conference papers hal-02066059v1
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Controlled selectivity for ethanol steam reforming reaction over doped CeO2 surfaces: The role of gallium

Julia Vecchietti , Pablo Lustemberg , Esteban L Fornero , Monica Calatayud , Sebastián E Collins et al.
Applied Catalysis B: Environmental, 2020, 277, pp.119103. ⟨10.1016/j.apcatb.2020.119103⟩
Journal articles hal-02873975v1
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The Subsurface Diffusion of Hydrogen on Rutile TiO2 Surfaces: A Periodic DFT Study

Baohuan Wei , Monica Calatayud
Topics in Catalysis, 2021, ⟨10.1007/s11244-021-01518-w⟩
Journal articles hal-03419562v1

How in situ generated hydrogen controls the morphology of platinum nanocrystals : in situ SAXS and WAXS study of the growth process

C. Petit , C Salzemann , Monica Calatayud , Pascal Andreazza , Florian Meneau et al.
Liquid X-ray Spectroscopy LIXS 2017, Jan 2017, Saclay, France
Conference papers hal-03945802v1
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Periodic DFT Study of Rutile IrO2 : Surface Reactivity and Catechol Adsorption

Olivier Matz , Monica Calatayud
Journal of Physical Chemistry C, 2017, ⟨10.1021/acs.jpcc.7b01990⟩
Journal articles hal-01537843v1

Study of zirconium oxide solubility and its surface reactivity in aqueous media

Wiem Zouari , Tomo Suzuki-Muresan , Monica Calatayud , Abdesselam Abdelouas , Bernd Grambow et al.
International Symposium on Solubility Phenomena and Related Equilibrium Processes ISSP, Jul 2018, Tours, France
Conference papers in2p3-02470412v1