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Journal of Computational Chemistry|July 23, 2013
Ab initio study of the high-temperature phase transition in crystalline GeO2Volker L Deringer, Marck Lumeij, Ralf P Stoffel, et al.Journal of Chemical Theory and Computation|November 6, 2024
Hyperparameter Optimization for Atomic Cluster Expansion PotentialsDaniel F Thomas du Toit, Yuxing Zhou, Volker L DeringerThe Journal of Chemical Physics|April 1, 2023
How to validate machine-learned interatomic potentialsJoe D Morrow, John L A Gardner, Volker L DeringerChemical Science|February 17, 2018
Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materialsVolker L Deringer, Ralf P Stoffel, Matthias Wuttig, et al.Nature Communications|March 11, 2025
Signatures of paracrystallinity in amorphous silicon from machine-learning-driven molecular dynamicsLouise A M Rosset, David A Drabold, Volker L DeringerChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|June 26, 2012
Size-dependent lattice expansion in nanoparticles: reality or anomaly?P Manuel Diehm, Péter Ágoston, Karsten AlbeChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 25, 2014
Structure sensitivity in the decomposition of ethylene carbonate on Si anodesJochen Rohrer, Payam KaghazchiNanoscale|April 30, 2021
Semi-analytical approach to transport gaps in polycrystalline grapheneDelwin Perera, Jochen RohrerJournal of Computational Chemistry|February 26, 2016
LOBSTER: A tool to extract chemical bonding from plane-wave based DFTStefan Maintz, Volker L Deringer, Andrei L Tchougréeff, et al.Journal of Computational Chemistry|September 12, 2013
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solidsStefan Maintz, Volker L Deringer, Andrei L Tchougréeff, et al.Pageof 14