Ab initio methods and energy materials



Marcel F. Langer, J. Thorben Frank, Florian Knoop (2023) Stress and heat flux via automatic differentiation Journal of Chemical Physics, Vol. 159, Article 174105 Continue to DOI
Davide Sangiovanni, Kevin Kaufmann, Kenneth Vecchio (2023) Valence electron concentration as key parameter to control the fracture resistance of refractory high-entropy carbides Science Advances, Vol. 9, Article eadi2960 Continue to DOI
Davide Sangiovanni, Antoine Kraych, Matous Mrovec, Janella Salamania, Magnus Odén, Ferenc Tasnadi, Igor Abrikosov (2023) Descriptor for slip-induced crack blunting in refractory ceramics Physical Review Materials, Vol. 7, Article 103601 Continue to DOI
Fariia Iasmin Akbar, Alena Aslandukova, Andrey Aslandukov, Yuqing Yin, Florian Trybel, Saiana Khandarkhaeva, Timofey Fedotenko, Dominique Laniel, Maxim Bykov, Elena Bykova, Natalia Doubrovinckaia, Leonid Dubrovinsky (2023) High-pressure synthesis of dysprosium carbides Frontiers in Chemistry, Vol. 11, Article 1210081 Continue to DOI
Kristina Spektor, Holger Kohlmann, Dmitrii Druzhbin, Wilson A. Crichton, Shrikant Bhat, Sergey Simak, Olga Yu Vekilova, Ulrich Haeussermann (2023) Hypervalent hydridosilicate in the Na-Si-H system Frontiers in Chemistry, Vol. 11, Article 1251774 Continue to DOI
Dominique Laniel, Florian Trybel, Andrey Aslandukov, James Spender, Umbertoluca Ranieri, Timofey Fedotenko, Konstantin Glazyrin, Eleanor Lawrence Bright, Stella Chariton, Vitali B. Prakapenka, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Doubrovinckaia (2023) Structure determination of ζ-N2 from single-crystal X-ray diffraction and theoretical suggestion for the formation of amorphous nitrogen Nature Communications, Vol. 14, Article 6207 Continue to DOI
Xia Liang, Johan Klarbring, William J. Baldwin, Zhenzhu Li, Gabor Csanyi, Aron Walsh (2023) Structural Dynamics Descriptors for Metal Halide Perovskites The Journal of Physical Chemistry C Continue to DOI
Nimrod Benshalom, Maor Asher, Remy Jouclas, Roman Korobko, Guillaume Schweicher, Jie Liu, Yves Geerts, Olle Hellman, Omer Yaffe (2023) Phonon-Phonon Interactions in the Polarization Dependence of Raman Scattering The Journal of Physical Chemistry C Continue to DOI
Tomas Fiantok, Nikola Koutna, Davide Sangiovanni, Marian Mikula (2023) Ceramic transition metal diboride superlattices with improved ductility and fracture toughness screened by ab initio calculations Scientific Reports, Vol. 13, Article 12835 Continue to DOI
Irea Mosquera-Lois, Sean R. Kavanagh, Johan Klarbring, Kasper Tolborg, Aron Walsh (2023) Imperfections are not 0 K: free energy of point defects in crystals Chemical Society Reviews Continue to DOI