Publications of Karsten Reuter

Plaisance, C.P., R.A. van Santen and K. Reuter: Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes. Journal of Chemical Theory and Computation 13 (8), 3561–3574 (2017).

Reuter, K., C.P. Plaisance, H. Oberhofer and M. Andersen: Perspective: On the active site model in computational catalyst screening. The Journal of Chemical Physics 146 (4), 040901 (2017).

Ringe, S., H. Oberhofer and K. Reuter: Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions. The Journal of Chemical Physics 146 (13), 134103 (2017).

Rittmeyer, S.P., V.J. Bukas and K. Reuter: Energy dissipation at metal surfaces. Advances in Physics: X 3 (1), 1381574 (2017).

Rittmeyer, S.P., J. Meyer and K. Reuter: Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence. Physical Review Letters 119 (17), 176808 (2017).

Sinstein, M., C. Scheurer, S. Matera, V. Blum, K. Reuter and H. Oberhofer: Efficient Implicit Solvation Method for Full Potential DFT. Journal of Chemical Theory and Computation 13 (11), 5582–5603 (2017).

Stegmaier, S., J. Voss, K. Reuter and A.C. Luntz: Li⁺ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li₃OCl Electrolyte. Chemistry of Materials 29 (10), 4330–4340 (2017).

Andersen, M., A.J. Medford, J.K. Nørskov and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), 5296–5300 (2016).

Andersen, M., A.J. Medford, J.K. Nørskov and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition 55 (17), 5210–5214 (2016).

Bukas, V.J. and K. Reuter: 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 117 (14), 146101 (2016).

Dogan, B., J. Schneider and K. Reuter: In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters 662, 52–55 (2016).

Ferreira, A.R., K. Reuter and C. Scheurer: Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT₂Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases. The Journal of Physical Chemistry C 120 (44), 25530–25540 (2016).

Ferreira, A.R., K. Reuter and C. Scheurer: DFT simulations of ⁷Li solid state NMR spectral parameters and Li⁺ ion migration barriers in Li₂ZrO₃. RSC Advances 6 (47), 41015–41024 (2016).

Hahn, M.W., J. Jelic, E. Berger, K. Reuter, A. Jentys and J.A. Lercher: Role of Amine Functionality for CO₂ Chemisorption on Silica. The Journal of Physical Chemistry B 120 (8), 1988–1995 (2016).

Karan, S., N. Li, Y. Zhang, Y. He, I.-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G.S. Michelitsch, R.J. Maurer, K. Diller, K. Reuter, A. Weismann and R. Berndt: Spin Manipulation by Creation of Single-Molecule Radical Cations. Physical Review Letters 116 (2), 027201 (2016).

Krautgasser, K., C. Panosetti, D. Palagin, K. Reuter and R.J. Maurer: Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics 145 (8), 084117 (2016).

Kubas, A., D. Berger, H. Oberhofer, D. Maganas, K. Reuter and F. Neese: Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110). The Journal of Physical Chemistry Letters 7 (20), 4207–4212 (2016).

Liu, Y., S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez and J.A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie International Edition 55 (19), 5723–5726 (2016).

Liu, Y., S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez and J.A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie 128 (19), 5817–5820 (2016).

Lloyd, J.A., A.C. Papageorgiou, S. Fischer, S.C. Oh, Ö. Saǧlam, K. Diller, D.A. Duncan, F. Allegretti, F. Klappenberger, M. Stöhr, R.J. Maurer, K. Reuter, J. Reichert and J.V. Barth: Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters 16 (3), 1884–1889 (2016).