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Nanoscale|September 7, 2023
Surface effects on the crystallization kinetics of amorphous antimonyXueyang Shen, Yuxing Zhou, Hanyi Zhang, et al.The Journal of Chemical Physics|July 9, 2025
Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decompositionChiheb Ben Mahmoud, Louise A M Rosset, Jonathan R Yates, et al.Physical Review Letters|April 7, 2010
Intrinsic n-type behavior in transparent conducting oxides: a comparative hybrid-functional study of In2O3, SnO2, and ZnOPéter Agoston, Karsten Albe, Risto M Nieminen, et al.Inorganic Chemistry|May 3, 2014
Synthesis, crystal structure, and high-temperature phase transition of the novel plumbide Na2MgPbTakahiro Yamada, Takuji Ikeda, Ralf P Stoffel, et al.Advanced Materials (Deerfield Beach, Fla.)|November 27, 2018
A Quantum-Mechanical Map for Bonding and Properties in SolidsJean-Yves Raty, Mathias Schumacher, Pavlo Golub, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|February 10, 2015
A density-functional study on the electronic and vibrational properties of layered antimony tellurideRalf P Stoffel, Volker L Deringer, Ronnie E Simon, et al.Nature Reviews. Materials|May 11, 2023
Simulations in the era of exascale computingChoongseok Chang, Volker L Deringer, Kalpana S Katti, et al.The Journal of Chemical Physics|July 2, 2018
Gaussian approximation potential modeling of lithium intercalation in carbon nanostructuresSo Fujikake, Volker L Deringer, Tae Hoon Lee, et al.Angewandte Chemie (International Ed. in English)|July 22, 2014
Bonding nature of local structural motifs in amorphous GeTeVolker L Deringer, Wei Zhang, Marck Lumeij, et al.Journal of Chemical Theory and Computation|November 10, 2023
Robustness of Local Predictions in Atomistic Machine Learning ModelsSanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud, et al.Pageof 14