Publikationen von Karsten Reuter

Oberhofer, H., K. Reuter und J. Blumberger: Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews 117 (15), 10319–10357 (2017).

Plaisance, C.P., R.A. van Santen und 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 und 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 und 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 und K. Reuter: Energy dissipation at metal surfaces. Advances in Physics: X 3 (1), 1381574 (2017).

Rittmeyer, S.P., J. Meyer und 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 und 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 und 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 und K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), 5296–5300 (2016).

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

Bukas, V.J. und 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 und K. Reuter: In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters 662, 52–55 (2016).

Ferreira, A.R., K. Reuter und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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).