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Journal of Computational Chemistry|August 18, 2015
SCC-DFTB parameters for simulating hybrid gold-thiolates compoundsArnaud Fihey, Christian Hettich, Jérémy Touzeau, et al.The Journal of Physical Chemistry Letters|July 15, 2020
Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenesJunjie He, Thomas FrauenheimThe Journal of Physical Chemistry Letters|August 22, 2015
Activity and Synergy Effects on a Cu/ZnO(0001) Surface Studied Using First-Principle ThermodynamicsJianping Xiao, Thomas FrauenheimPhysical Review Letters|September 16, 2000
Adsorption and desorption of an O2 molecule on carbon nanotubesZhu, Lee, Lee, et al.Physical Chemistry Chemical Physics : PCCP|January 17, 2014
Theoretical prediction of carbon dioxide reduction to methane at coordinatively unsaturated ferric site in the presence of Cu impuritiesJianping Xiao, Thomas FrauenheimScience (New York, N.Y.)|August 31, 2002
The mechanism of diamond nucleation from energetic speciesY Lifshitz, T Köhler, T Frauenheim, et al.The Journal of Physical Chemistry. B|October 13, 2006
Computational studies on polymer adhesion at the surface of gamma-Al2O3. I. The adsorption of adhesive component molecules from the gas phaseJan M Knaup, Christof Köhler, Thomas Frauenheim, et al.Physical Chemistry Chemical Physics : PCCP|August 6, 2021
Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized metalloid gold nanoclusters from Ehrenfest dynamicsAdrian Domínguez-Castro, Thomas FrauenheimPhysical Review Letters|September 16, 2000
Structure and electronic properties of MoS2 nanotubesSeifert, Terrones, Terrones, et al.Physical Chemistry Chemical Physics : PCCP|January 31, 2025
Advancing band structure simulations of complex systems of C, Si and SiC: a machine learning driven density functional tight-binding approachGuozheng Fan, Yu Jing, Thomas FrauenheimPageof 1,015