Theory - 2022 year publications

1. J. Halliday and E. Artacho
SciPost Physics 12, 020 (2022)
Manifold curvature and Ehrenfest forces with a moving basis

2. B. Kumanek, K. Milowska, L. Przypis, G. Stando, K. Matuszek, D. MacFarlane, M. Payne and D. Janas
ACS Applied Materials & Interfaces 14, 25861 (2022)
Doping Engineering of Single-Walled Carbon Nanotubes by Nitrogen Compounds Using Basicity and Alignment.

3. B. Gu, D. Munoz-Santiburcio, F. Cleri, E. Artacho, J. Kohanoff and F. Da Pieve
Radiation Physics And Chemistry 193, 109961 (2022)
Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor

4. N. Koval, P. Koval, F. Da Pieve, J. Kohanoff, E. Artacho and D. Emfietzoglou
Royal Society Open Science 9, 212011 (2022)
Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage
PDF -Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage Copyright by the Royal Society Open Science. This article may be downloaded for personal use only

5. I. de Luzuriaga, S. Elleuchi, K. Jarraya, E. Artacho, X. Lopez and A. Gil
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24, 11510 (2022)
Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules
PDF -Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules This is the author's version of the paper after peer review

6. M. Famili, N. Forcellini and E. Artacho
Physical Review B 105, 245139 (2022)
Local orbital formulation of the Floquet theory of projectile electronic stopping
PDF -Local orbital formulation of the Floquet theory of projectile electronic stopping 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.

7. P. Aguado-Puente and P. Chudzinski
Physical Review B 106, L081103 (2022)
Thermal topological phase transition in SnTe from ab initio calculations
PDF -Thermal topological phase transition in SnTe from ab initio calculations 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.

8. D. Bennett, P. Aguado-Puente, E. Artacho and N. Bristowe
Physical Review B 106, 094106 (2022)
Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces
PDF -Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces 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.

9. J. Halliday, M. Famili, N. Forcellini and E. Artacho
Physical Review Research 4, 043077 (2022)
Ab initio electronic stationary states for nuclear projectiles in solids

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Theses