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The Journal of Physical Chemistry. A|June 15, 2007
Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energiesHenryk A Witek, Christof Köhler, Thomas Frauenheim, et al.Journal of Chemical Theory and Computation|November 20, 2015
Extensions of the Time-Dependent Density Functional Based Tight-Binding ApproachA Domínguez, B Aradi, T Frauenheim, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|May 23, 2014
The atomic structure of ternary amorphous TixSi1-xO2 hybrid oxidesM Landmann, T Köhler, E Rauls, et al.Environmental Science & Technology Letters|January 28, 2025
The C<sub>5</sub>-Alkene Triol Conundrum: Structural Characterization and Quantitation of Isoprene-Derived C<sub>5</sub>H<sub>10</sub>O<sub>3</sub> Reactive Uptake ProductsMolly Frauenheim, John Offenberg, Zhenfa Zhang, et al.Journal of the American Chemical Society|October 17, 2024
Enhancing Extraction and Suppressing Cooling of Hot Electrons in Lead Halide Perovskites by Dipolar Surface PassivationZhaobo Zhou, Yang Wu, Junjie He, et al.Nano Letters|January 11, 2007
Silicon nanowire band gap modificationMichael Nolan, Sean O'Callaghan, Giorgos Fagas, et al.Physical Review Letters|October 4, 2005
Agglomeration of As antisites in As-rich low-temperature GaAs: nucleation without a critical nucleus sizeT E M Staab, R M Nieminen, M Luysberg, et al.Journal of Computational Chemistry|March 7, 2012
A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)Supriya Saha, Sougata Pal, Pranab Sarkar, et al.The Journal of Chemical Physics|January 21, 2006
Structure and shape variations in intermediate-size copper clustersMingli Yang, Koblar A Jackson, Christof Koehler, et al.Journal of Chemical Theory and Computation|November 26, 2015
Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd-X (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and NSunandan Sarkar, Sougata Pal, Pranab Sarkar, et al.Pageof 26