Publications of Karsten Reuter
All genres
Journal Article (347)
2017
Journal Article
, , , , , Karsten Reuter and : Multiphotonenabsorption in Metall-organischen Gerüstverbindungen.
Journal Article
, Karsten Reuter and : Charge Transport in Molecular Materials: An Assessment of Computational Methods.
Journal Article
, and Karsten Reuter: Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.
Journal Article
Reuter, Karsten, , and : Perspective: On the active site model in computational catalyst screening.
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, and Karsten Reuter: Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.
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, and Karsten Reuter: Energy dissipation at metal surfaces.
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, and Karsten Reuter: Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence.
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, , , , Karsten Reuter and : Efficient Implicit Solvation Method for Full Potential DFT.
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, , Karsten Reuter and : Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte.
2016
Journal Article
, , and Karsten Reuter: Analyzing the Case for Bifunctional Catalysis.
Journal Article
, , and Karsten Reuter: Analyzing the Case for Bifunctional Catalysis.
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and Karsten 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.
Journal Article
, and Karsten Reuter: In silico dissolution rates of pharmaceutical ingredients.
Journal Article
, Karsten Reuter and : Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases.
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, Karsten Reuter and : DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3.
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, , , Karsten Reuter, and : Role of Amine Functionality for CO2 Chemisorption on Silica.
Journal Article
, , , , , , , , , , , , , Karsten Reuter, and : Spin Manipulation by Creation of Single-Molecule Radical Cations.
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, , , Karsten Reuter and : Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates.
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, , , , Karsten Reuter and : Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110).
Journal Article
, , , , Karsten Reuter, , and : Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons.