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2022

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
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

The CECAM electronic structure library and the modular software development paradigm

The CECAM electronic structure library and the modular software development paradigm

M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. García, V. M. García-Suárez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Küçükbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. López-Durán, P. López-Tarifa, M. Lüders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O'Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejeam, D. Tildesley, M. Torrent, and V. Wen-zhe Yu
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

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

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