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Report on the sixth blind test of organic crystal structure prediction methods.Vibrational spectra and structures of bare and Xe-tagged cationic Si(n)O(m)⁺ clusters.Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization.Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions.Perspective: On the active site model in computational catalyst screening.Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).Charge Transport in Molecular Materials: An Assessment of Computational Methods.Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111).Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100).Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups.Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols.Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy.Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver.Chemical activity of thin oxide layers: strong interactions with the support yield a new thin-film phase of ZnO.Coverage- and temperature-controlled isomerization of an imine derivative on Au(111).Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?Interfacial challenges in solid-state Li ion batteries.Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics.Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide - implications for designing the optimal catalyst.Scorpionate-type coordination in MFU-4l metal-organic frameworks: small-molecule binding and activation upon the thermally activated formation of open metal sites.Efficient Implicit Solvation Method for Full Potential DFT.Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach.Global Materials Structure Search with Chemically Motivated Coordinates.Analyzing the Case for Bifunctional Catalysis.Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo.Multi-Photon Absorption in Metal-Organic Frameworks.Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons.A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal-Organic Frameworks.Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials.Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions.Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence.Role of subsurface oxygen in oxide formation at transition metal surfaces.Thermodynamics of surface defects at the aspirin/water interface.Role of physisorption states in molecular scattering: a semilocal density-functional theory study on O2/Ag(111).Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT).Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111).Spin Manipulation by Creation of Single-Molecule Radical Cations.
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Karsten Reuter
@ast
Karsten Reuter
@en
Karsten Reuter
@es
Karsten Reuter
@nl
Karsten Reuter
@sl
type
label
Karsten Reuter
@ast
Karsten Reuter
@en
Karsten Reuter
@es
Karsten Reuter
@nl
Karsten Reuter
@sl
prefLabel
Karsten Reuter
@ast
Karsten Reuter
@en
Karsten Reuter
@es
Karsten Reuter
@nl
Karsten Reuter
@sl
P1053
D-9442-2011
P106
P21
P31
P3829
P496
0000-0001-8473-8659