Publications of Karsten Reuter
All genres
Journal Article (318)
2017
Journal Article
, and K. Reuter: Energy dissipation at metal surfaces. Advances in Physics: X 3 (1), 1381574 (2017).
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, , K. Reuter, L.M. Ghiringhelli and S.V. Levchenko: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017).
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, , , , K. Reuter and : Efficient Implicit Solvation Method for Full Potential DFT. Journal of Chemical Theory and Computation 13 (11), 5582–5603 (2017).
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, , , , , K. Reuter and : Multi-Photon Absorption in Metal–Organic Frameworks. Angewandte Chemie International Edition 56 (46), 14743–14748 (2017).
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, , , , , K. Reuter and : Multiphotonenabsorption in Metall-organischen Gerüstverbindungen. Angewandte Chemie 129 (46), 14938–14943 (2017).
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, , K. Reuter and : Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions. The Journal of Chemical Physics 147 (16), 164106 (2017).
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, 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).
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, and K. Reuter: Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo. The Journal of Chemical Physics 147 (15), 152705 (2017).
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, K. Reuter and : Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews 117 (15), 10319–10357 (2017).
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, 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).
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, and K. Reuter: Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials. Nano Letters 17 (6), 3884–3888 (2017).
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, , and K. Reuter: Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics 146 (21), 214701 (2017).
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, , and K. Reuter: Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. ACS Catalysis 7 (6), 3960–3967 (2017).
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, , K. Reuter and : Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte. Chemistry of Materials 29 (10), 4330–4340 (2017).
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, , , , , , K. Reuter and : A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks. Advanced Materials 29 (17), 1605637 (2017).
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, 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).
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, , , , K. Reuter, and : Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. Physical Chemistry Chemical Physics 19 (8), 5985–5993 (2017).
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K. Reuter, , and : Perspective: On the active site model in computational catalyst screening. The Journal of Chemical Physics 146 (4), 040901 (2017).
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, , , , , , K. Reuter and : Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions. ChemCatChem 9 (1), 17–29 (2017).
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and K. Reuter: Phononic dissipation during “hot” adatom motion: A QM/Me study of O2 dissociation at Pd surfaces. The Journal of Chemical Physics 146 (1), 014702 (2017).