Reuter, KarstenAb Initio Thermodynamics and First-Principles Microkinetics for Surface CatalysisSpringer Series in Chemical PhysicsSpringer International Publishing2016
Kremleva, Alena;Krüger, SvenComparative Computational Study of Np(V) and U(VI) Adsorption On (110) Edge Surfaces of MontmorilloniteClays and Clay Minerals2016644438-451
Stecher, Thomas;Reuter, Karsten;Oberhofer, HaraldFirst-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110)Physical Review Letters201611727
Rittmeyer, Simon P.;Ward, David J.;Gütlein, Patrick;Ellis, John;Allison, William;Reuter, KarstenEnergy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole PairsPhysical Review Letters201611719
Bukas, Vanessa J.;Reuter, KarstenHot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface ReactionsPhysical Review Letters201611714
Maurer, Reinhard J.;Liu, Wei;Poltavsky, Igor;Stecher, Thomas;Oberhofer, Harald;Reuter, Karsten;Tkatchenko, AlexandreThermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)Physical Review Letters201611614
Karan, Sujoy;Li, Na;Zhang, Yajie;He, Yang;Hong, I-Po;Song, Huanjun;Lü, Jing-Tao;Wang, Yongfeng;Peng, Lianmao;Wu, Kai;Michelitsch, Georg S.;Maurer, Reinhard J.;Diller, Katharina;Reuter, Karsten;Weismann, Alexander;Berndt, RichardSpin Manipulation by Creation of Single-Molecule Radical CationsPhysical Review Letters20161162
Gelin, M. F.;Bondarev, I. V.One-dimensional transport in hybrid metal-semiconductor nanotube systemsPhysical Review B20169311
Borrelli, Raffaele;Gelin, Maxim F.Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approachThe Journal of Chemical Physics201614522224101
Krautgasser, Konstantin;Panosetti, Chiara;Palagin, Dennis;Reuter, Karsten;Maurer, Reinhard J.Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinatesThe Journal of Chemical Physics20161458084117