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Ab initio methods and energy materials

Publications

2026

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) Continue to DOI
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) Continue to DOI

2025

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) Continue to DOI
Janella Salamania, Davide Sangiovanni, A. Kraych, K. M. Calamba Kwick, I. C. Schramm, L. J. S. Johnson, Robert Boyd, Babak Bakhit, Tun-Wei Hsu, M. Mrovec, Lina Rogström, Ferenc Tasnadi, Igor Abrikosov, Magnus Odén (2025) Correction: Corrigendum to "Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations". [Mater. Des. 224 (2022) 111327] Materials & design, Vol. 260, Article 115191 (Article in journal) Continue to DOI
V. V. Ladygin, Florian Knoop, C. M. Bernal-Choban, G. E. Granroth, B. Fultz (2025) Anharmonic phonons, thermal expansion, and nuclear quantum effects in Zn Physical Review Materials, Vol. 9, Article 125001 (Article in journal) Continue to DOI
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 (2025) High-Pressure Synthesis of the First Thermodynamically Stable Silver Nitride, AgN5 JACS Au (Article in journal) Continue to DOI
Shuyao Lin, Zhuo Chen, Rebecca Janknecht, Zaoli Zhang, Lars Hultman, Paul H. Mayrhofer, Nikola Koutna, Davide Sangiovanni (2025) Machine-learning potentials predict orientation-and mode-dependent fracture in refractory diborides Acta Materialia, Vol. 301, Article 121568 (Article in journal) Continue to DOI
Shuyao Lin, David Holec, Davide Sangiovanni, Thomas Leiner, Lars Hultman, Paul H. Mayrhofer, Nikola Koutna (2025) Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics Acta Materialia, Vol. 301, Article 121606 (Article in journal) Continue to DOI
Xia Liang, Johan Klarbring, Aron Walsh (2025) Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields Chemistry of Materials (Article in journal) Continue to DOI
Utkarsh Singh (2025) First-Principles Theory of Halide Perovskites - Electronic Structure, Magnetism, and Optical Properties

Contact

Principal Investigator

Placeholder for missing image of Sergey Simak

Sergey Simak

Professor, Head of Unit

Coworkers

Photo of Ludwig Hedin
Ludwig Hedin
PhD student
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Olle Hellman
Photo of Johan Klarbring
Johan Klarbring
Assistant Professor
Photo of Florian Knoop
Florian Knoop
Photo of Carlos Rafael Salazar Letona
Carlos Rafael Salazar Letona
PhD student
Photo of Davide Sangiovanni
Davide Sangiovanni
Associate Professor, Docent
Placeholder for missing image of Sergey Simak
Sergey Simak
Professor, Head of Unit
Photo of Utkarsh Singh
Utkarsh Singh
Postdoc
Photo of Yuqing Yin
Yuqing Yin

Organisation

teaserbild teoretisk fysik

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.
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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.

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