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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 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 FrauenheimJournal of the American Chemical Society|January 30, 2019
Two-Dimensional Anti-Van't Hoff/Le Bel Array AlB<sub>6</sub> with High Stability, Unique Motif, Triple Dirac Cones, and SuperconductivityBingyi Song, Yuan Zhou, Hui-Min Yang, 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 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 FrauenheimACS Applied Materials & Interfaces|March 17, 2021
Hydroxyl-Boosted Nitrogen Reduction Reaction: The Essential Role of Surface Hydrogen in Functionalized MXenesXingshuai Lv, Liangzhi Kou, Thomas FrauenheimPhysical Review Letters|February 7, 2013
Gas doping on the topological insulator Bi2Se3 surfaceMohammad Koleini, Thomas Frauenheim, Binghai YanNano Letters|May 12, 2021
Ultralow Thermal Conductivity in Two-Dimensional MoO<sub>3</sub>Zhen Tong, Traian Dumitrică, Thomas FrauenheimThe Journal of Physical Chemistry Letters|August 18, 2015
Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V ResponseLiangzhi Kou, Thomas Frauenheim, Changfeng ChenPageof 37