Ab initio methods and energy materials

Publications

2026

James Spender, Linda Reitz, Umbertoluca Ranieri, Akun Liang, Sarah Bolton, Qian Zhang, Ryan Stewart McWilliams, Bernhard Massani, Stella Chariton, Vitali Prakapenka, Eleanor Lawrence Bright, Nico Giordano, Richard Dronskowski, Florian Trybel, Dominique Laniel (2026)

High-Pressure Investigationof the I-N System:Discovery of the Nitric Ozonide [N3]3- ("Ozonitride") Species and Multicenter Bonding inIodine Frameworks Journal of the American Chemical Society, Vol. 148, p. 31209-31217 (Article in journal)

https://dx.doi.org/10.1021/jacs.6c07507

Davide Gambino, Niccolo Di Eugenio, Jesper Byggmastar, Johan Klarbring, Daniele Torsello, Flyura Djurabekova, Francesco Laviano (2026)

The diffusion-driven orthorhombic to tetragonal transition in YBa2Cu3O7 derived with a machine learning interatomic potential npj Quantum Materials, Vol. 11, Article 41 (Article in journal)

https://dx.doi.org/10.1038/s41535-026-00891-7

Akun Liang, Umbertoluca Ranieri, James Spender, Charles Lamb, Sarah Bolton, Bernhard Massani, Ryan Stewart McWilliams, Timofey Fedotenko, Konstantin Glazyrin, Nico Giordano, Jonathan Wright, Florian Trybel, Dominique Laniel (2026)

High-pressure formation and characterization of a boron carbide polymorph featuring bent C-B-C chains Physical Review B, Vol. 113, Article 104108 (Article in journal)

https://dx.doi.org/10.1103/v5kf-svcz

Johan Klarbring, Stanislav Filippov, Ulrich Haussermann, Sergey Simak (2026)

Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li2C2 Scientific Reports, Vol. 16, Article 8965 (Article in journal)

https://dx.doi.org/10.1038/s41598-026-43795-z

Sergey Simak, Yu. Kh. Vekilov, A. B. Belonoshko, O. Yu. Vekilova (2026)

Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys COMPUTATIONAL CONDENSED MATTER, Vol. 46, Article e01254 (Article in journal)

https://dx.doi.org/10.1016/j.cocom.2026.e01254

Anil Kumar, Vikrant Chaudhary, Utkarsh Singh, Tashi Nautiyal, Sujan Sen (2026)

Revealing the Catalytic Heart of Brownmillerites for the Oxygen Evolution Reaction The Journal of Physical Chemistry Letters (Article in journal)

https://dx.doi.org/10.1021/acs.jpclett.5c03520

Akun Liang, Henricus Ten Eikelder, Umbertoluca Ranieri, James Spender, Bernhard Massani, Timofey Fedotenko, Konstantin Glazyrin, Nico Giordano, Eleanor Lawrence Bright, Jonathan Wright, Lan-Ting Shi, Florian Trybel, Dominique Laniel (2026)

High-Pressure Synthesis of the First Thermodynamically Stable Silver Nitride, AgN5 JACS Au, Vol. 6, p. 193-199 (Article in journal)

https://dx.doi.org/10.1021/jacsau.5c01135

Shun Kashiwaya, Yuchen Shi, Jun Lu, Davide Sangiovanni, Grzegorz Greczynski, Martin Magnuson, Mike Andersson, Johanna Rosén, Lars Hultman (2026)

Reply to: Synthesis of goldene comprising single-atom layer gold NATURE SYNTHESIS (Article in journal)

https://dx.doi.org/10.1038/s44160-025-00960-y

2025

Z. Zhang, P. M. Gehring, A. H. Slavney, J. A. Vigil, T. Hong, J. A. Rodriguez-Rivera, Johan Klarbring, H. I. Karunadasa, M. F. Toney, N. J. Weadock (2025)

Phonon lifetimes and mode softening in cubic Cs2AgBiBr6 Newton, Vol. 1, Article 100097 (Article in journal)

https://dx.doi.org/10.1016/j.newton.2025.100097

Ashis Kundu, Florian Knoop, Igor Abrikosov (2025)

Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields Physical Review B, Vol. 112, Article 214306 (Article in journal)

https://dx.doi.org/10.1103/8p6y-fsmh

Contact

Principal Investigator

Placeholder for missing image of Sergey Simak

Coworkers

Carlos Rafael Salazar Letona

PhD student

Davide Sangiovanni

Associate Professor, Docent

Sergey Simak

Professor, Head of Unit

Utkarsh Singh

Postdoc

Yuqing Yin

Organisation

Theoretical Physics (TEOFY)

The research in the division of Theoretical Physics is focused on analyzing and explaining existing experimental observations, makeing a systematics of the generated knowledge, and using the knowledge for novel discoveries.

Person with transmission electron microscope.

Department of Physics, Chemistry and Biology (IFM)

Excellent undergraduate teaching and research in the areas of biology, chemistry, materials and applied physics and theory and modelling are conducted at this department.