Publications of Karsten Reuter
All genres
Journal Article (316)
Journal Article
13 (11), pp. 5582 - 5603 (2017)
Efficient Implicit Solvation Method for Full Potential DFT. Journal of Chemical Theory and Computation
Journal Article
56 (46), pp. 14743 - 14748 (2017)
Multi-Photon Absorption in Metal–Organic Frameworks. Angewandte Chemie International Edition
Journal Article
129 (46), pp. 14938 - 14943 (2017)
Multiphotonenabsorption in Metall-organischen Gerüstverbindungen. Angewandte Chemie
Journal Article
147 (16), 164106 (2017)
Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions. The Journal of Chemical Physics
Journal Article
119 (17), 176808 (2017)
Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence. Physical Review Letters
Journal Article
147 (15), 152705 (2017)
Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo. The Journal of Chemical Physics
Journal Article
117 (15), pp. 10319 - 10357 (2017)
Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews
Journal Article
13 (8), pp. 3561 - 3574 (2017)
Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes. Journal of Chemical Theory and Computation
Journal Article
17 (6), pp. 3884 - 3888 (2017)
Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials. Nano Letters
Journal Article
146 (21), 214701 (2017)
Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics
Journal Article
7 (6), pp. 3960 - 3967 (2017)
Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. ACS Catalysis
Journal Article
29 (10), pp. 4330 - 4340 (2017)
Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte. Chemistry of Materials
Journal Article
29 (17), 1605637 (2017)
A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks. Advanced Materials
Journal Article
146 (13), 134103 (2017)
Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions. The Journal of Chemical Physics
Journal Article
19 (8), pp. 5985 - 5993 (2017)
Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. Physical Chemistry Chemical Physics
Journal Article
146 (4), 040901 (2017)
Perspective: On the active site model in computational catalyst screening. The Journal of Chemical Physics
Journal Article
9 (1), pp. 17 - 29 (2017)
Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions. ChemCatChem
Journal Article
146 (1), 014702 (2017)
Phononic dissipation during “hot” adatom motion: A QM/Me study of O2 dissociation at Pd surfaces. The Journal of Chemical Physics
Journal Article
117 (27), 276001 (2016)
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110). Physical Review Letters
Journal Article
120 (44), pp. 25530 - 25540 (2016)
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