1. I. Lebedeva and A. Popov
Journal of Physical Chemistry C 124, 2120 (2020)
Energetics and Structure of Domain Wall Networks in Minimally Twisted Bilayer Graphene under Strain
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher.

2. E. Bousquet, H. Hamdi, P. Aguado-Puente, E. Salje, E. Artacho and P. Ghosez
Physical Review Research 2, 012052 (2020)
First-principles characterization of single-electron polaron in WO3

3. V. Lebedeva and A. Popov
Physical Review Letters 124, 116101 (2020)
Two Phases with Different Domain Wall Networks and a Reentrant Phase Transition in Bilayer Graphene under Strain
Copyright by the American Physical Society. This article may be downloaded for personal use only

4. N. Koval, J. Juaristi, R. Muino and M. Alducin
Journal of Applied Physics 127, 145102 (2020)
Structure and properties of CoCrFeNiX multi-principal element alloys from ab initio calculations
Copyright by the American Institute of Physics. This article may be downloaded for personal use only

5. F. Corsetti, A. Alonso-Caballero, S. Poly, R. Perez-Jimenez and E. Artacho
Royal Society Open Science 7, 200183 (2020)
Entropic bonding of the type 1 pilus from experiment and simulation
Copyright by the Royal Society Open Science. This article may be downloaded for personal use only

6. S. Ruiz-Barragan, D. Munoz-Santiburcio, S. Koerning and D. Marx
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22, 10833 (2020)
Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores

7. A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayo, S. Mohr, P. Ordejón, A. Postnikov, Y. Pouillon, M. Pruneda, R. Robles, D. Sánchez-Portal, J. Soler, R. Ullah, V. Wen-zhe Yu and J. Junquera
JOURNAL OF CHEMICAL PHYSICS 152, 204108 (2020)
Siesta: Recent developments and applications

8. A. Sinitsa, I. Lebedeva, Y. Polynskaya, A. Popov and A. Knizhnik
Journal of Physical Chemistry C 124, 11652 (2020)
Molecular Dynamics Study of sp-Defect Migration in Odd Fullerene: Possible Role in Synthesis of Abundant Isomers of Fullerenes
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher.

9. D. Lopez, E. Plésiat, M. Krompiec and E. Artacho
PLoS One 15, 1 (2020)
Gap variability upon packing in organic photovoltaics
Copyright by PLoS One. This article may be downloaded for personal use only

10. M. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. Elena, A. Garcia, V. Garcia-Suarez, L. Genovese, W. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. Larsen, A. Lazzaro, V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Lueders, M. Marques, J. Minar, S. Mohr, A. Mostofi, A. O'Cais, M. Payne, T. Ruh, D. Smith, J. Soler, D. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent and V. Yu
JOURNAL OF CHEMICAL PHYSICS 153, 24117 (2020)
The CECAM electronic structure library and the modular software development paradigm

11. V. Lebedev, V. Lebedeva, A. Popov, A. Knizhnik, N. Poklonski and S. Vyrko
Physical Review B 102, 045418 (2020)
Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
Copyright by the American Physical Society. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the APS.

12. B. Gu, B. Cunningham, D. Munoz Santiburcio, F. Da Pieve, E. Artacho and J. Kohanoff
JOURNAL OF CHEMICAL PHYSICS 153, 34113 (2020)
Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

13. S. Elleuchi, I. Ortiz de Luzuriaga, A. Sanchez-Gonzalez, X. Lopez, K. Jarraya, M. Calhorda and A. Gil
Inorganic Chemistry 59, 12711 (2020)
Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands

14. N. Koval, F. Da Pieve and E. Artacho
Royal Society Open Science 7, 200925 (2020)
Ab initio electronic stopping power for protons in Ga0.5In0.5P/GaAs/Ge triple-junction solar cells for space applications
Copyright by the Royal Society Open Science. This article may be downloaded for personal use only

15. D. Bennett, M. Basagoiti and E. Artacho
Royal Society Open Science 7, 201270 (2020)
Electrostatics and domains in ferroelectric superlattices
Copyright by the Royal Society Open Science. This article may be downloaded for personal use only