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Journal of Chemical Theory and Computation|November 29, 2015
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving TitaniumGrygoriy Dolgonos, Bálint Aradi, Ney H Moreira, et al.Journal of Hazardous Materials|August 21, 2021
Monolayer PC<sub>3</sub>: A promising material for environmentally toxic nitrogen-containing multi gasesKaptan Rajput, Junjie He, Thomas Frauenheim, et al.The Journal of Physical Chemistry. A|January 26, 2016
Driven Liouville von Neumann Equation in Lindblad FormOded Hod, César A Rodríguez-Rosario, Tamar Zelovich, et al.Biochemistry|December 18, 2002
11-cis-retinal protonated Schiff base: influence of the protein environment on the geometry of the rhodopsin chromophoreMinoru Sugihara, Volker Buss, Peter Entel, et al.Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|July 22, 2021
Phononic Thermal Transport along Graphene Grain Boundaries: A Hidden VulnerabilityZhen Tong, Alessandro Pecchia, ChiYung Yam, et al.Journal of Chemical Theory and Computation|November 26, 2015
Atomistic Simulations of the ZnO(12̅10)/Water Interface: A Comparison between First-Principles, Tight-Binding, and Empirical MethodsSvea Große Holthaus, Susan Köppen, Thomas Frauenheim, et al.The Journal of Physical Chemistry. B|August 30, 2008
Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteinsMarius Wanko, Michael Hoffmann, Jan Frähmcke, et al.Nanoscale|March 7, 2013
Emergent properties and trends of a new class of carbon nanocomposites: graphene nanoribbons encapsulated in a carbon nanotubeLiangzhi Kou, Chun Tang, Tim Wehling, et al.The Journal of Chemical Physics|June 23, 2014
Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding resultsSvea grosse Holthaus, Susan Köppen, Thomas Frauenheim, et al.Physical Review Letters|February 15, 2001
Tetragonal crystalline carbon nitrides: theoretical predictionsE Kim, C Chen, T Köhler, et al.Pageof 26