Reuter, Karsten
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
Springer Series in Chemical Physics
Springer International Publishing
2016

Kremleva, Alena;Krüger, Sven
Comparative Computational Study of Np(V) and U(VI) Adsorption On (110) Edge Surfaces of Montmorillonite
Clays and Clay Minerals
2016
64
4
438-451

Stecher, Thomas;Reuter, Karsten;Oberhofer, Harald
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110)
Physical Review Letters
2016
117
27

Rittmeyer, Simon P.;Ward, David J.;Gütlein, Patrick;Ellis, John;Allison, William;Reuter, Karsten
Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs
Physical Review Letters
2016
117
19

Bukas, Vanessa J.;Reuter, Karsten
Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions
Physical Review Letters
2016
117
14

Maurer, Reinhard J.;Liu, Wei;Poltavsky, Igor;Stecher, Thomas;Oberhofer, Harald;Reuter, Karsten;Tkatchenko, Alexandre
Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)
Physical Review Letters
2016
116
14

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, Richard
Spin Manipulation by Creation of Single-Molecule Radical Cations
Physical Review Letters
2016
116
2

Gelin, M. F.;Bondarev, I. V.
One-dimensional transport in hybrid metal-semiconductor nanotube systems
Physical Review B
2016
93
11

Borrelli, Raffaele;Gelin, Maxim F.
Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach
The Journal of Chemical Physics
2016
145
22
224101

Krautgasser, Konstantin;Panosetti, Chiara;Palagin, Dennis;Reuter, Karsten;Maurer, Reinhard J.
Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates
The Journal of Chemical Physics
2016
145
8
084117