Monica Calatayud

Full Professor

Sorbonne Université

France

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Monica Calatayud is a Full Professor at Sorbonne University, France. Her research areas include heterogeneous photocatalysis, computational chemistry, and surface reactivity, as evidenced by her recent publications. Notable works include studies on the degradation of microplastics, surface catalysis of ZnO, and the adsorption properties of various molecules on metal oxide surfaces.

Articles (22)

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Collaborators (12)

Frank De Proft

Vrije Universiteit Brussel

BELGIUM

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Daniele Toffoli

Associate Professor

Università degli Studi di Torino

ITALY

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Nicolae-Viorel Buchete

Associate Professor

Dublin City University

IRELAND

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Francesc Serratosa

Full Professor

Universitat Rovira i Virgili

SPAIN

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E. Luppi

Sorbonne Université

FRANCE

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Xavier Deraet

Vrije Universiteit Brussel

BELGIUM

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Mauro Stener

Professore Ordinario di chimica fisica

Università degli Studi di Torino

ITALY

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Jarosław Handzlik

full professor

Cracow University of Technology

POLAND

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Frederik Tielens

Vrije Universiteit Brussel

BELGIUM

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Eftychia Marcoulaki

National Centre for Scientific Research-Demokritos

GREECE

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Israel Wachs

G. Whitney Snyder Distinguished Professor

Lehigh University

UNITED STATES

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Verónica I. Dumit

Federal Institute for Risk Assessment

GERMANY

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Monica Calatayud

Research Interests

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Articles (22)

Heterogeneous photocatalysis as an efficient process for degrading MPs/NPs in aqueous media: A systematic review

Computational Study of ZnO Surface Catalysis: Adsorption of H2O or/and O2 as a Pathway to ROS Formation

Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach

Ab Initio Investigation of the Competitive Adsorption of RuO4 and NOX on a RuO2 Surface: Assessment of RuO4 Release in a Severe Nuclear Accident

Fukui Function and Fukui Potential for Solid-State Chemistry: Application to Surface Reactivity

The intriguing role of l-cysteine in the modulation of chiroplasmonic properties of chiral gold nano-arrows

Adsorption of Guanine on Oxygen-Deficient TiO2 Surface: A Combined MD-DFTB/DFT Strategy

Raman Characterization of Plastics: A DFT Study of Polystyrene

Ab initio characterization of hybrid MOF-MXenes surfaces: The case of Cu-pyridyl on Ti2CO2

Ab Initio Insight into CsHMoO4 and H2MoO4 Complexes on MoO3 Surfaces

Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation

A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability

On the Origin of Raman Activity in Anatase TiO2 (Nano)Materials: An Ab Initio Investigation of Surface and Size Effects

Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids

Analyzing the TiO2 surface reactivity based on oxygen vacancies computed by DFT and DFTB methods

Elucidation of the IR of Cu and Mn substituted intraframework SiBEA zeolites

The Subsurface Diffusion of Hydrogen on Rutile TiO2 Surfaces: A Periodic DFT Study

Multi-Scale Modelling of Aggregation of TiO2 Nanoparticle Suspensions in Water

Characterization of amorphous silica based catalysts using DFT computational methods

Controlled selectivity for ethanol steam reforming reaction over doped CeO2 surfaces: The role of gallium

Existence and Properties of Isolated Catalytic Sites on the Surface of β-Cristobalite-Supported, Doped Tungsten Oxide Catalysts (WOx/β-SiO2, Na-WOx/β-SiO2, Mn-WOx/β-SiO2) for Oxidative Coupling of Methane (OCM): A Combined Periodic DFT and Experimental Study

Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces

Collaborators (12)

Frank De Proft

Daniele Toffoli

Nicolae-Viorel Buchete

Francesc Serratosa

E. Luppi

Xavier Deraet

Mauro Stener

Jarosław Handzlik

Frederik Tielens

Eftychia Marcoulaki

Israel Wachs

Verónica I. Dumit

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