Materials Science

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Showing 1 - 27 results of 27

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
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

Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents

Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents

P. NavarroAcero, S. Mohr, M. Bernabei, C. Fernández, B. Dominguez, and J. P. Ewen
Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

S. Mohr, F. Hoevelmann, J. Wylde, N. Schelero, J. Sarria, N. Purkayastha, Z. Ward, P. Navarro Acero, and V. K. Michalis
Size dependence of the dissociation process of spherical hydrate particles via microsecond molecular dynamics simulations

Size dependence of the dissociation process of spherical hydrate particles via microsecond molecular dynamics simulations

S. Mohr, R. Pétuya, J. Wylde, J. Sarria, N. Purkayastha, Z. Ward, S. Bodnar, and I. N. Tsimpanogiannis
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
Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy

Journal of Applied Physics

C. Kalha, S. Bichelmaier, N. K. Fernando, J. V. Berens, P. K. Thakur, T-L. Lee, J. Gutiérrez-Moreno, S. Mohr, L. E. Ratcliff, M. Reisinger, J. Zechner, M. Nelhiebel, and A. Regoutz

2020

Siesta: Recent developments and applications

Siesta: Recent developments and applications

A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J.. I. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V.. M. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayor, S. Mohr, P. Ordejón, A. Postnikov, Y. Pouillon, M. Pruneda, R. Robles, D. Sánchez-Portal, J. M. Soler, R. Ullah, V. Wen-zhe Yu, and J. Junquera
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

L. E. Ratcliff, W. Dawson, G. Fisicaro, D. Caliste, S. Mohr, A. Degomme, B. Videau, V. Cristiglio, M. Stella, M. D'Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
A review of recent progress in thermoelectric materials through computational methods

Materials for Renewable and Sustainable Energy

J. Gutiérrez-Moreno, J. Cao, M. Fronzi, and H. N. M Assadi

2018

Linear scaling DFT calculations for large tungsten systems using an optimized local basis

Nuclear Materials and Energy

S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, and L. Genovese

2017

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

Nano Letters

V. Obersteiner, G. Huhs, N. Papior, and E. Zojer
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

npj Computational Materials

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

Journal of Chemical Theory and Computation

S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, and L. Genovese
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Journal of Chemical Theory and Computation

S. Mohr, M. Masella, L. E. Ratcliff, and L. Genovese
Challenges in large scale quantum mechanical calculations

Wiley Interdisciplinary Reviews: Computational Molecular Science

L. E. Ratcliff, S. Mohr, G. Huhs, T. Deutsch, M. Masella, and L. Genovese

2016

Towards a Common Format for Computational Materials Science Data

Psi-k Scientific Highlight Of The Month

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler

2014

SIESTA-PEXSI: massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization

Journal of Physics: Condensed Matter

L. Lin, A. Garcia, G. Huhs, and C. Yang

2013

Impact of Vacancies on Diffusive and Pseudodiffusive Electronic Transport in Graphene

Crystals

A. Cresti, T. Louvet, F. Ortmann, D. Van Tuan, P. Lenarczyk, G. Huhs, and S. Roche

2011

An efficient implementation of a QM-MM method in SIESTA

An efficient implementation of a QM-MM method in SIESTA

C.F. Sanz-Navarro, R. Grima, A. Garcia, E.A.. Bea, A. Soba, J.M.. Cela, and P. Ordejón