Ab-Initio Electronic Structure Methods

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Mostrando 1 - 10 resultados de 26

2024

Catalytic Synergy between Pd Nanoclusters and Ligand-Functionalized Layered Silicates for Improved Formic Acid Dehydrogenation

ACS Applied Materials & Interfaces

E. Doustkhah, M. Yusufoğlu, H. El-Hosainy, H. Zarenezhad, Y. Ide, J. Gutiérrez-Moreno, and H. Assadi
Catalytic Synergy between Pd Nanoclusters and Ligand-Functionalized Layered Silicates for Improved Formic Acid Dehydrogenation

ACS Applied Materials & Interfaces

E. Doustkhah, M. Yusufoğlu, H. El-Hosainy, H. Zarenezhad, Y. Ide, J. Gutiérrez Moreno, and H. Assadi
Co-designing ab initio electronic structure methods on a RISC-V vector architecture

Open Research Europe

R. Grima, P. Vizcaino, F. Mantovani, and J. Gutiérrez-Moreno
The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in high-performance computing

Open Research Europe

I. Mas-Magre, R. Grima, J. Maria Cela, and J. Gutiérrez-Moreno
Ab initio guided atomistic modelling of nanomaterials on exascale high-performance computing platforms

Nano Futures

J. Gutiérrez-Moreno

2023

Anomalous growth of dislocation density in titanium during recovery

Materials Today Communications

I. Ivanov, J. Gutiérrez-Moreno, K. Emurlaev, D. Lazurenko, and I. Bataev

2022

Controlled synthesis of perforated oxide nanosheets with high density nanopores showing superior water purification performance

ACS Applied Materials & Interfaces

Y. Li, J. Gutiérrez-Moreno, Z. Song, D. Liu, M. Wang, A. Ramiere, Z. Feng, J. Q. Niu, T. Sasaki, and X. Cai
Origin of enhanced thermal atomic layer etching of amorphous HfO2

Journal of Vacuum Science & Technology

R. Mullins, J. Gutiérrez-Moreno, and M. Nolan
Lifetime effects and satellites in the photoelectron spectrum of tungsten metal

Physical Review B

C. Kalha, L.E. Ratcliff, J. Gutiérrez-Moreno, S. Mohr, M. J. Mantsinen, N.K. Fernando, P.K.. Thakur, T.L. Lee, H.H. Tseng, T.S. Nunney, J.M. Kahk, J. Lischner, and A. Regoutz

2021

Exceptionally high saturation magnetisation in Eu-doped magnetite stabilised by spin–orbit interaction

Physical Chemistry Chemical Physics

H. Assadi, J. Gutiérrez-Moreno, D. Hanaor, and H. Katayama-Yoshida

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