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List of works by Karsten Reuter

A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal-Organic Frameworks.

scientific article published on 20 February 2017

A Practical Guide to Surface Kinetic Monte Carlo Simulations

Ab initio molecular simulations with numeric atom-centered orbitals

Accuracy of first-principles lateral interactions: Oxygen at Pd(100)

scholarly article in Physical Review B, vol. 75 no. 23, June 2007

Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach

scientific article published in January 2018

Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW

scientific article published on 29 May 2013

Analyzing the Case for Bifunctional Catalysis.

scientific article

Assembly of Robust Holmium-Directed 2D Metal-Organic Coordination Complexes and Networks on the Ag(100) Surface

scientific article published on 15 October 2018

Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo.

scientific article published in October 2017

Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups.

scientific article published on 8 April 2010

Battery Modeling: Fusing Equivalent Circuit Models with Data-Driven Surrogate Modeling

scientific article published on 22 December 2023

Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons.

scientific article published on 23 August 2017

Bistability Loss as a Key Feature in Azobenzene (Non‐)Switching on Metal Surfaces ⬇️

scientific article published on October 24, 2012

Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy.

scientific article published on 6 September 2013

Charge Transport in Molecular Materials: An Assessment of Computational Methods.

scientific article

Chemical activity of thin oxide layers: strong interactions with the support yield a new thin-film phase of ZnO.

scientific article published on 17 September 2013

Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations

scientific article published on 09 October 2018

Communication: Charge-population based dispersion interactions for molecules and materials ⬇️

scientific article published on 01 April 2016

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

scholarly article in Physical Review B, vol. 73 no. 3, January 2006

Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene

scientific article published on 14 November 2018

Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics

scientific article

Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.

scientific article

Control of intermolecular bonds by deposition rates at room temperature: hydrogen bonds versus metal coordination in trinitrile monolayers

scientific article published on 08 January 2013

Coverage- and temperature-controlled isomerization of an imine derivative on Au(111).

scientific article published on 8 March 2013

Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization

scientific article published on 01 October 2015

Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values ⬇️

scientific article published on 01 February 2016

Direct reconstruction of three-dimensional atomic adsorption sites by holographic LEED

scientific article published on 01 September 1996

Dissociation of O2 at Al(111): the role of spin selection rules

scientific article published on 25 January 2005

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?

scientific article published in May 2007

Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111).

scientific article published on 5 February 2016

Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface

scientific article published on 23 October 2014

Efficient Implicit Solvation Method for Full Potential DFT.

scientific article published on 14 September 2017

Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

scientific article published on 01 February 2019

Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation ⬇️

scientific article published on 21 July 2015

Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N2O and CO2 adsorption in MFU-4l, CuI-MFU-4l and Li-MFU-4l

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework ⬇️

scientific article published in July 2014

Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs

scientific article published on 03 November 2016

Energy dissipation at metal surfaces

Evaluating different classes of porous materials for carbon capture

scholarly article by Johanna M. Huck et al published 2014 in Energy and Environmental Science

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT) ⬇️

scientific article published on July 7, 2013

Experimental and theoretical study of oxygen adsorption structures on Ag(111)

scholarly article in Physical Review B, vol. 80 no. 7, August 2009

Extending holographic LEED to ordered small-unit-cell superstructures

scholarly article in Physical Review B, vol. 58 no. 7, August 1998

Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100).

scientific article published on July 2015

First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110)

scientific article published on 29 December 2016

First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions

scientific article published on 30 January 2003

First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100).

scientific article published on 23 January 2007

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts ⬇️

scientific article published on July 28, 2013

Formation Mechanism of the First Carbon-Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons

scientific article published on 01 April 2016

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT. ⬇️

scientific article

Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions

scientific article published on 17 November 2016

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation

scientific article published on 01 June 2018

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

scientific article published on 01 January 2019

Global Materials Structure Search with Chemically Motivated Coordinates.

scientific article

Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates ⬇️

scientific article published in August 2016

Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions

scientific article published on 28 September 2016

Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials

scientific article published on 17 May 2017

Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values

scientific article published on 10 November 2020

In situ x-ray photoelectron spectroscopy of model catalysts: at the edge of the gap

scientific article published on 12 March 2013

Interface between graphene and liquid Cu from molecular dynamics simulations

scientific article published on 01 August 2020

Interfacial challenges in solid-state Li ion batteries.

scientific article

Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). ⬇️

scientific article published in January 2016

Interplay between nanometer-scale strain variations and externally applied strain in graphene ⬇️

scientific article published on 26 May 2016

Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization

scientific article published on June 2017

Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework

scientific article published on 20 February 2019

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

scientific article published on 19 March 2020

Lewis-Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes

scientific article published on 12 March 2018

Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions

scientific article published in October 2017

MSi20H20 Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials ⬇️

scientific article published on January 28, 2013

Machine learning in chemical reaction space

scientific article published on 30 October 2020

Making the Coupled Cluster Correlation Energy Machine-Learnable

scientific article published on 23 July 2018

Mapping Materials and Molecules

scientific article published on 14 August 2020

Mixed self-assembled monolayers of azobenzene photoswitches with trifluoromethyl and cyano end groups

scientific article published on 11 September 2012

Modeling heat dissipation at the nanoscale: an embedding approach for chemical reaction dynamics on metal surfaces ⬇️

scientific article published on 28 March 2014

Multi-Photon Absorption in Metal-Organic Frameworks.

scientific article

Multi-ion Conduction in Li3OCl Glass Electrolytes

scientific article published on 23 April 2019

Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence.

scientific article published on 27 October 2017

Perspective: On the active site model in computational catalyst screening

scientific article published on January 2017

Phononic dissipation during "hot" adatom motion: A QM/Me study of O2 dissociation at Pd surfaces

scientific article published on 01 January 2017

Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs.

scientific article published in June 2015

Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes

scientific article published on 22 December 2021

Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal-Organic Frameworks Comprising Single-Site Active Centers.

scientific article published on 16 April 2015

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide - implications for designing the optimal catalyst

scientific article published on 25 April 2016

Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3',5,5'-tetrabromo-2,2',4,4',6,6'-hexafluorobiphenyl on Ag(111)

scientific article published on 01 July 2018

Report on the sixth blind test of organic crystal structure prediction methods

scientific article

Representing molecule-surface interactions with symmetry-adapted neural networks

scientific article published in July 2007

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge)

scientific article published on 19 December 2011

Role of Amine Functionality for CO2 Chemisorption on Silica

scientific article published on 12 January 2016

Role of physisorption states in molecular scattering: a semilocal density-functional theory study on O2/Ag(111). ⬇️

scientific article published on 16 April 2014

Role of subsurface oxygen in oxide formation at transition metal surfaces

scientific article published on 12 August 2002

Scorpionate-type coordination in MFU-4l metal-organic frameworks: small-molecule binding and activation upon the thermally activated formation of open metal sites

scientific article published on 20 May 2014

Semiempirical Rate Constants for Complex Chemical Kinetics: First‐Principles Assessment and Rational Refinement ⬇️

scientific article published on December 22, 2010

Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis

scientific article published on 28 January 2019

Spin Manipulation by Creation of Single-Molecule Radical Cations. ⬇️

scientific article published on 15 January 2016

Strain-promoted reactivity of alkyne-containing cycloparaphenylenes

scientific article published on 14 November 2018

Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols.

scientific article published in February 2010

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111).

scientific article published on November 2015

Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).

scientific article

Surface coordination chemistry: dihydrogen versus hydride complexes on RuO2(110).

scientific article published in May 2003

Switching of an Azobenzene-Tripod Molecule on Ag(111)

scientific article published on 20 May 2016

Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis

scientific article published on 14 February 2019

Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. ⬇️

scientific article published in October 2014

The Pd()–R27°-O surface oxide revisited

The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states

scientific article published on 04 June 2018

The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics

scientific article published on 10 September 2004

Theoretical study of the structure of self-assembled monolayers of short alkylthiolates on Au(111) and Ag(111): the role of induced substrate reconstruction and chain-chain interactions

scientific article published on 09 April 2011

Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). ⬇️

scientific article published on 8 April 2016

Thermodynamics of surface defects at the aspirin/water interface ⬇️

scientific article published in September 2014

Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method

scientific article published on 05 July 2019

Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systems

scientific article

Towards density functional approximations from coupled cluster correlation energy densities

scientific article published on 01 June 2019

Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.

scientific article published on April 2017

Vibrational spectra and structures of bare and Xe-tagged cationic Si(n)O(m)⁺ clusters

scientific article

Virtual Screening for High Carrier Mobility in Organic Semiconductors.

scientific article

When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?

article by Angelos Michaelides et al published November 2005 in Journal of Vacuum Science & Technology A

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