Mónica Calatayud - Publications, H-index & Citations

Mónica Calatayud

cnrs

43H指数

155论文数

5.2K被引数

收录论文 76

发表时间

Plasmonic Coupling Effects in Metal Clusters Supported over TiO2: A Theoretical Study TiO2载体上金属簇的等离激元耦合效应：一项理论研究

The Journal of Physical Chemistry C

IF3.2

2026-05-21

OAAI

Parfaite Senoume Senou; Monica Calatayud; Ardhmeri Alija; Pierpaolo D’Antoni; Daniele Toffoli; Rilinda Plakaj; Mauro Stener

Surface-driven photocatalytic and antimicrobial enhancement in Cu-doped Ag2SeO3: Experimental–DFT insights Cu掺杂Ag2SeO3的表面驱动光催化和抗菌性能提升：实验与DFT研究

Materials Chemistry and Physics

IF4.7

2026-05-08

OAAI

H. Moreno; A.F. Gouveia; L. Camillo; A.J. Moreira; F.F. Anibal; M. Calatayud; M.D. Teodoro; A.Z. Simões; M. Assis; E. Longo

Unveiling the Early Species of Silica-Based Materials: Raman Characterization of Silica Oligomers 揭示硅基材料的早期物种：硅寡聚物的拉曼表征

Nano Letters

IF9.1

2026-04-27

PREAI

Fileto Rodríguez; Ionut Tranca; Pablo Beato; Mónica Calatayud; Frederik Tielens

Exploration of the interaction strength at the interface of neutral chalcogen ligands and gold surfaces

rsc adv.

IF0

2026-01-24

OAAI

Talia Alexandra Garzón; Mary Tabut; Monica Calatayud; Fernando Mendizabal; María Luisa Cerón

Understanding the Role of Morphology in the Visible-Light-Driven Sulfamethoxazole Degradation by Ag2SeO3-Based Photocatalysts Synthesized in Different Solvent Media: An Experimental–Theoretical Approach 通过在不同溶剂介质中合成的Ag2SeO3-Based光催化剂了解形态在可见光驱动的磺胺甲恶唑降解中的作用: 实验理论方法

Inorganic Chemistry

IF4.7

2026-01-21

OAAI

Henrique Moreno; Laura O. Libero; Amanda Fernandes Gouveia; Marcio Daldin Teodoro; Monica Calatayud; Alexandre Zirpoli Simões; Elson Longo

How Adsorption Geometry Dictates Chiroptical Properties: A Computational Study of l-Cysteine on Au(111) Cluster Models

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2025-12-01

PREAI

Tabut, Mary; D'Antoni, Pierpaolo; Toffoli, Daniele; Stener, Mauro; Salzemann, Caroline; Calatayud, Monica

FukuiGrid: A Python code for c-DFT in Solid-State Chemistry FukuiGrid：用于固态化学中c-DFT的Python代码

Computer Physics Communications

IF3.4

2025-11-27

PREAI

Nicolás F. Barrera; Javiera Cabezas-Escares; M. ‘onica Calatayud; Francisco Munoz; Tatiana Gómez; Carlos Cárdenas

Theoretical study of hydrogen activation and reduction of an oxidized maghemite surface, γ-Fe2O3, (001) by monovacancy formation: An analysis using density functional theory (DFT)理论研究表明，通过单空位形成激活氢并还原氧化磁赤铁矿表面，γ-Fe₂O₃ (001)：基于密度泛函理论(DFT)的分析

SURFACE SCIENCE

IF1.8

2025-11-01

PREAI

Bentarcurt, Yenner; Calatayud, Monica; Fernandez-Sanz, Javier; Klapp, Jaime; Ruette, Fernando

Computational Study of ZnO Surface Catalysis: Adsorption of H2O or/and O2 as a Pathway to ROS Formation ZnO表面催化的计算研究：H2O或/和O2的吸附作为ROS形成的途径

Nanomaterials 2025, Vol. 15, Page 1328

IF4.3

2025-08-29

OAAI

Sena E. Adjovi; Monica Calatayud; Lourdes Gracia

Preface to the catalysis today special issue “designing the future: Electro-, photo-, and thermo-chemical water splitting,”《今日催化》特刊“设计未来：电化学、光化学和热化学水分解”序言

Catalysis Today

IF5.3

2025-05-29

PREAI

I. Tranca; F. Tielens; M. Calatayud

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-03-01

PREAI

Barrera, NicolasF.; Cabezas-Escares, Javiera; Munoz, Francisco; Muriel, Wilver A.; Gomez, Tatiana; Calatayud, Monica; Cardenas, Carlos

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

NANOSCALE

IF5.1

2025-01-01

OAAI

Khalfaoui-Hassani, Nada; Tabut, Mary; Awe, Ndeye Haby; Desmarets, Christophe; Toffoli, Daniele; Stener, Mauro; Goubet, Nicolas; Calatayud, Monica; Salzemann, Caroline

Ab Initio Insight into CsHMoO4 and H2MoO4 Complexes on MoO3 Surfaces

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-12-11

PREAI

Saab, Mariam; Souvi, Sidi M. O.; Denis, Jean; Virot, Francois; Calatayud, Monica

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

ACS OMEGA

IF4.3

2024-09-05

OAAI

Cetin, Yarkin A.; Martorell, Benjami; Serratosa, Francesc; Calatayud, Monica

Exploring the catalytic potential of AuxPt4-x clusters on TiC and ZrC (001) surfaces for hydrogen dissociation

APPLIED SURFACE SCIENCE

IF6.9

2024-06-01

PREAI

Gomez, Tatiana; Calatayud, Monica; Arratia-Perez, Ramiro; Munoz, Francisco; Cardenas, Carlos

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

CATALYSIS TODAY

IF5.3

2024-01-01

OAAI

Uliankina, A. I.; Gorbunov, V. A.; Calatayud, M.

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

NANOMATERIALS

IF4.3

2023-06-14

OAAI

Taudul, Beata; Tielens, Frederik; Calatayud, Monica

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

PHYSICAL REVIEW B

IF3.7

2022-12-29

OAAI

Maji, Rita; Degoli, Elena; Calatayud, Monica; Veniard, Valerie; Luppi, Eleonora

Hydrogen activation on Anatase TiO2: Effect of surface termination 锐钛矿型TiO2的氢活化: 表面终止的影响

CATALYSIS TODAY

IF5.3

2022-08-01

OAAI

Wei, Baohuan; Calatayud, Monica

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

NANOMATERIALS

IF4.3

2022-01-10

OAAI

Mancardi, Giulia; Alberghini, Matteo; Aguilera-Porta, Neus; Calatayud, Monica; Asinari, Pietro; Chiavazzo, Eliodoro

研究方向