Lista de obras - Karsten Reuter - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2013

Analyzing the Case for Bifunctional Catalysis.

artículo científico publicado en 2016

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2017

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

artículo científico publicado el 24 de octubre de 2012

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

artículo científico publicado en 2013

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

artículo científico publicado en 2017

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

artículo científico publicado en 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 ⬇️

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 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 ⬇️

artículo científico publicado en 2016

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

artículo científico publicado en 1996

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

artículo científico publicado en 2005

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

artículo científico publicado en 2007

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

artículo científico publicado en 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.

artículo científico publicado en 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 ⬇️

artículo científico publicado en 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 ⬇️

artículo científico publicado en 2014

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

artículo científico publicado en 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) ⬇️

artículo científico publicado el 7 de julio de 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).

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2003

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

artículo científico publicado en 2007

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

artículo científico publicado el 28 de julio de 2013

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2018

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

artículo científico publicado en 2019

Global Materials Structure Search with Chemically Motivated Coordinates.

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2016

Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials

artículo científico publicado en 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

artículo científico publicado en 2020

Interfacial challenges in solid-state Li ion batteries.

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado el 28 de enero de 2013

Machine learning in chemical reaction space

artículo científico publicado en 2020

Making the Coupled Cluster Correlation Energy Machine-Learnable

artículo científico publicado en 2018

Mapping Materials and Molecules

artículo científico publicado en 2020

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

Multi-Photon Absorption in Metal-Organic Frameworks.

artículo científico publicado en 2017

Multi-ion Conduction in Li3OCl Glass Electrolytes

artículo científico publicado en 2019

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

artículo científico publicado en 2017

Perspective: On the active site model in computational catalyst screening

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes

artículo científico publicado en 2021

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

artículo científico publicado en 2015

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

artículo científico publicado en 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)

artículo científico publicado en 2018

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

artículo científico publicado en 2016

Representing molecule-surface interactions with symmetry-adapted neural networks

artículo científico publicado en 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)

artículo científico publicado en 2011

Role of Amine Functionality for CO2 Chemisorption on Silica

artículo científico publicado en 2016

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

artículo científico publicado en 2014

Role of subsurface oxygen in oxide formation at transition metal surfaces

artículo científico publicado en 2002

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

artículo científico publicado en 2014

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

artículo científico publicado el 22 de diciembre de 2010

Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis

artículo científico publicado en 2019

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

artículo científico publicado en 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.

artículo científico publicado en 2010

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

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2003

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

artículo científico publicado en 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. ⬇️

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2016

Thermodynamics of surface defects at the aspirin/water interface ⬇️

artículo científico publicado en 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.

artículo científico publicado en 2007

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.

artículo científico publicado en 2017

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

artículo científico publicado en 2014

Virtual Screening for High Carrier Mobility in Organic Semiconductors.

artículo científico publicado en 2016

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

Lista de obras de Karsten Reuter

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

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)

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

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

Analyzing the Case for Bifunctional Catalysis.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Efficient Implicit Solvation Method for Full Potential DFT.

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

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

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 ⬇️

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

Energy dissipation at metal surfaces

Evaluating different classes of porous materials for carbon capture

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

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

Extending holographic LEED to ordered small-unit-cell superstructures

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

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

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

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

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

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

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

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

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

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

Global Materials Structure Search with Chemically Motivated Coordinates.

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

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

Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials

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

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

Interface between graphene and liquid Cu from molecular dynamics simulations

Interfacial challenges in solid-state Li ion batteries.

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

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

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

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

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

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

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

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

Machine learning in chemical reaction space

Making the Coupled Cluster Correlation Energy Machine-Learnable

Mapping Materials and Molecules

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

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

Multi-Photon Absorption in Metal-Organic Frameworks.

Multi-ion Conduction in Li3OCl Glass Electrolytes

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

Perspective: On the active site model in computational catalyst screening

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

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

Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes