Karsten Reuter
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Physics
Karsten Reuter's Degrees
- PhD Physics University of Helsinki
- Masters Physics University of Helsinki
- Bachelors Physics University of Helsinki
Why Is Karsten Reuter Influential?
(Suggest an Edit or Addition)According to Wikipedia, Karsten Reuter is a German physicist and chemist. Life and Work Reuter studied Physics at the Friedrich-Alexander-Universität Erlangen-Nürnberg and the University of York. He conducted his doctoral studies at the CSIC Instituto de Ciencia de Materiales de Madrid and in Erlangen, where he received his doctorate in 1995 under Prof. Dr. Klaus Heinz for his work on electronic transport across metal-semiconductor interfaces. After postdoctoral studies at the Fritz-Haber-Institut der Max-Planck-Gesellschaft in Berlin and at the FOM Institute for Atomic and Molecular Physics in Amsterdam, he led an Independent MPG Research Group at the FHI from 2005 to 2009 and completed his Habilitation in Theoretical Solid State Physics at the FU Berlin in 2005. From 2009 to 2020 he held the Chair for Theoretical Chemistry at the Technische Universität München und was a member of the TUM Catalysis Research Center. Since 2020 he is director and scientific member at the Berlin Fritz-Haber-Institut der MPG.
Karsten Reuter's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Ab initio molecular simulations with numeric atom-centered orbitals (2009) (1846)
- Composition, structure, and stability of RuO2(110) as a function of oxygen pressure (2001) (1181)
- High‐Efficiency Solar Cell with Earth‐Abundant Liquid‐Processed Absorber (2010) (1057)
- A High Efficiency Electrodeposited Cu2ZnSnS4 Solar Cell (2012) (504)
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions (2012) (459)
- Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions (2009) (391)
- Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2 (2003) (351)
- Interfacial challenges in solid-state Li ion batteries. (2015) (332)
- First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions. (2002) (321)
- Report on the sixth blind test of organic crystal structure prediction methods (2016) (301)
- Principle of direct van der Waals epitaxy of single-crystalline films on epitaxial graphene (2014) (289)
- The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. (2004) (251)
- Charge Transport in Molecular Materials: An Assessment of Computational Methods. (2017) (250)
- First-principles kinetic Monte Carlo simulations for heterogeneous catalysis : Application to the Co oxidation at RuO2(110) (2005) (238)
- Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions (2016) (208)
- Dissociation of O2 at Al(111): the role of spin selection rules. (2004) (203)
- Catalysis and corrosion: the theoretical surface-science context (2002) (185)
- Structural and elemental characterization of high efficiency Cu2ZnSnS4 solar cells (2011) (183)
- Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. (2003) (179)
- Thermodynamic stability of PdO surfaces (2003) (158)
- Evaluating different classes of porous materials for carbon capture (2014) (154)
- Lewis-Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes. (2018) (152)
- NOVEL RECONSTRUCTION MECHANISM FOR DANGLING-BOND MINIMIZATION : COMBINED METHOD SURFACE STRUCTURE DETERMINATION OF SIC(111)-(3 X 3) (1998) (145)
- Formation Mechanism of the First Carbon-Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. (2016) (143)
- Defects in Cu(In,Ga)Se2 Chalcopyrite Semiconductors: A Comparative Study of Material Properties, Defect States, and Photovoltaic Performance (2011) (139)
- Chemical activity of thin oxide layers: strong interactions with the support yield a new thin-film phase of ZnO. (2013) (136)
- First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs (2012) (134)
- Photovoltaic Devices: High‐Efficiency Solar Cell with Earth‐Abundant Liquid‐Processed Absorber (Adv. Mater. 20/2010) (2010) (132)
- AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions (2004) (130)
- First-principles-based multiscale modelling of heterogeneous catalysis (2019) (128)
- The Pd(100)-(√5 x √5)R27º-O surface oxide revisited (2003) (126)
- Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium (2019) (123)
- Representing molecule-surface interactions with symmetry-adapted neural networks. (2007) (121)
- First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). (2006) (119)
- Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres (2008) (116)
- Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? (2007) (116)
- Beyond Scaling Relations for the Description of Catalytic Materials (2019) (114)
- Trap-assisted tunneling in Si-InAs nanowire heterojunction tunnel diodes. (2011) (114)
- Effect of a humid environment on the surface structure of RuO2(110) (2003) (111)
- Oxygen Overlayers on Pd(111) Studied by Density Functional Theory (2004) (107)
- CO oxidation at Pd"100…: A first-principles constrained thermodynamics study (2007) (105)
- Uniformity of fully gravure printed organic field-effect transistors (2010) (104)
- Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis (2016) (104)
- Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory (2016) (104)
- Scorpionate-type coordination in MFU-4l metal-organic frameworks: small-molecule binding and activation upon the thermally activated formation of open metal sites. (2014) (104)
- Evidence for segregation of Te in Ge2Sb2Te5 films: Effect on the “phase-change” stress (2007) (103)
- Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols. (2010) (98)
- Atomistic description of oxide formation on metal surfaces: the example of ruthenium (2002) (97)
- Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systems. (2007) (97)
- Metastable precursors during the oxidation of the Ru(0001) surface (2001) (94)
- A Practical Guide to Surface Kinetic Monte Carlo Simulations (2019) (94)
- Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics (2003) (90)
- In situ x-ray photoelectron spectroscopy of model catalysts: at the edge of the gap. (2013) (89)
- When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? (2005) (89)
- Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations (2008) (88)
- Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge). (2012) (87)
- kmos: A lattice kinetic Monte Carlo framework (2014) (81)
- Role of Amine Functionality for CO2 Chemisorption on Silica. (2016) (80)
- A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks (2017) (79)
- Complementary Ring Oscillator Exclusively Prepared by Means of Gravure and Flexographic Printing (2011) (78)
- Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces (2005) (76)
- CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study (2008) (75)
- Accuracy of first-principles lateral interactions: Oxygen at Pd(100) (2007) (75)
- Experimental and theoretical study of oxygen adsorption structures on Ag(111) (2009) (75)
- Three-dimensional integrated circuit using printed electronics (2011) (72)
- Nonadiabatic potential-energy surfaces by constrained density-functional theory (2006) (70)
- Virtual Screening for High Carrier Mobility in Organic Semiconductors. (2016) (69)
- Tungsten oxide nanowire growth by chemically induced strain. (2005) (69)
- First‐Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers (2011) (67)
- Density-functional theory study of the initial oxygen incorporation in Pd(111) (2005) (67)
- Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110). (2016) (66)
- Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs. (2015) (65)
- Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study (2009) (65)
- Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). (2008) (63)
- Surface coordination chemistry: dihydrogen versus hydride complexes on RuO2(110). (2003) (62)
- Assessing the efficiency of first-principles basin-hopping sampling (2008) (62)
- Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics (2014) (62)
- Transport limitations and bistability for in situ CO oxidation at RuO2(110): First-principles based multiscale modeling (2010) (61)
- Ab Initio Atomistic Thermodynamics for Surfaces: A Primer (2007) (61)
- Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte (2017) (60)
- Water adsorption and dissociation on SrTiO3(001) revisited: A density-functional theory study (2010) (57)
- Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys (2017) (57)
- Erratum: Composition, structure, and stability of RuO2(110) as a function of oxygen pressure [Phys. Rev. B 65, 035406 (2001)] (2007) (57)
- Analyzing the Case for Bifunctional Catalysis. (2016) (56)
- Modified mass printing technique for the realization of source/drain electrodes with high resolution (2010) (56)
- Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT. (2016) (56)
- Mapping Materials and Molecules. (2020) (56)
- Modeling heat dissipation at the nanoscale: an embedding approach for chemical reaction dynamics on metal surfaces. (2014) (54)
- Machine learning in chemical reaction space (2020) (54)
- Nature of Ar bonding to small Co(n+) clusters and its effect on the structure determination by far-infrared absorption spectroscopy. (2008) (52)
- Control of intermolecular bonds by deposition rates at room temperature: hydrogen bonds versus metal coordination in trinitrile monolayers. (2013) (52)
- Fabrication of sub-20 nm nanopore arrays in membranes with embedded metal electrodes at wafer scales. (2014) (50)
- Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal-Organic Frameworks Comprising Single-Site Active Centers. (2015) (50)
- Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo. (2011) (50)
- Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching. (2012) (50)
- Surface Core-Level Shifts at an oxygen-rich Ru Surface: O/Ru(0001) vs. RuO2(110) (2001) (49)
- Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. (2015) (49)
- Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene on Cu(111), Ag(111), and Au(111) (2009) (49)
- Holographic Image Reconstruction from Electron Diffraction Intensities of Ordered Superstructures (1997) (48)
- First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies (2009) (47)
- Multi-Photon Absorption in Metal-Organic Frameworks. (2017) (47)
- Stability of subsurface oxygen at Rh(111) (2002) (46)
- Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo. (2017) (45)
- Atomic structures and orbital energies of 61,489 crystal-forming organic molecules (2020) (45)
- Hydrogen adsorption at RuO2(110): Density-functional calculations (2004) (44)
- Perspective: On the active site model in computational catalyst screening. (2017) (43)
- A High Effi ciency Electrodeposited Cu 2 ZnSnS 4 Solar Cell (2011) (42)
- Electron–hole pairs during the adsorption dynamics of O2 on Pd(100): exciting or not? (2011) (42)
- Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups. (2010) (42)
- Spin Manipulation by Creation of Single-Molecule Radical Cations. (2015) (40)
- Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study (2012) (40)
- Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design (2019) (39)
- Fixed-Gap Tunnel Junction for Reading DNA Nucleotides (2014) (39)
- Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte (2020) (38)
- Electrosorption at metal surfaces from first principles (2020) (38)
- Composition and structure of the RuO 2 ( 110 ) surface in an O 2 and CO environment : implications for the catalytic formation of CO 2 (2003) (37)
- Effect of surface nanostructure on temperature programmed reaction spectroscopy: first-principles kinetic monte Carlo simulations of CO oxidation at RuO2(110). (2007) (37)
- Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold (2008) (37)
- Energy dissipation at metal surfaces (2018) (36)
- Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. (2014) (36)
- Theory of ballistic electron emission microscopy (2001) (35)
- Active discovery of organic semiconductors (2021) (34)
- Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling (2015) (33)
- Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials. (2017) (33)
- Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. (2015) (33)
- Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity (2020) (33)
- Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach (2012) (32)
- Full-swing organic inverters using a charged perfluorinated electret fabricated by means of mass-printing technologies (2010) (32)
- Making the Coupled Cluster Correlation Energy Machine-Learnable. (2018) (32)
- Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches. (2019) (32)
- Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions. (2017) (32)
- Bistability loss as a key feature in azobenzene (non-)switching on metal surfaces. (2012) (32)
- Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers (2019) (31)
- Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework. (2019) (31)
- Atomically dispersed asymmetric Cu–B pair on 2D carbon nitride synergistically boosts the conversion of CO into C2 products (2020) (30)
- Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. (2017) (30)
- When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies (2012) (30)
- Comparison of fully printed unipolar and complementary organic logic gates (2012) (30)
- Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT). (2013) (30)
- Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis (2019) (29)
- Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme. (2019) (29)
- Electrodeposition of Indium on Copper for CIS and CIGS Solar Cell Applications (2010) (29)
- Bulky spacer groups - A valid strategy to control the coupling of functional molecules to surfaces? (2010) (28)
- Implicit Solvation Methods for Catalysis at Electrified Interfaces (2021) (27)
- Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ (2007) (27)
- Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. (2021) (27)
- Strain-Promoted Reactivity of Alkyne-Containing Cycloparaphenylenes. (2018) (27)
- Switching of an Azobenzene-Tripod Molecule on Ag(111). (2016) (27)
- First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110). (2016) (27)
- Mixed self-assembled monolayers of azobenzene photoswitches with trifluoromethyl and cyano end groups (2012) (26)
- Pure non-local machine-learned density functional theory for electron correlation (2021) (26)
- Efficient Implicit Solvation Method for Full Potential DFT. (2017) (26)
- Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. (2014) (26)
- Exploring Pretreatment–Morphology Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidising Conditions (2013) (26)
- Multi-ion Conduction in Li3OCl Glass Electrolytes. (2019) (25)
- Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al2O3(0001) (2015) (24)
- Pathway to the piezoelectronic transduction logic device. (2015) (24)
- Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. (2016) (23)
- Structural metastability of endohedral silicon fullerenes (2010) (23)
- Large Unit Cell Superstructures on Hexagonal SiC-Sufaces Studied by LEED, AES and STM (1997) (22)
- Communication: Charge-population based dispersion interactions for molecules and materials. (2016) (22)
- Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces (2015) (22)
- 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. (2011) (22)
- Coverage- and temperature-controlled isomerization of an imine derivative on Au(111). (2013) (22)
- Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields (2014) (22)
- Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). (2015) (22)
- O2 Adsorption Dynamics at Metal Surfaces: Non-adiabatic Effects, Dissociation and Dissipation (2013) (21)
- Nano‐Scale Complexions Facilitate Li Dendrite‐Free Operation in LATP Solid‐State Electrolyte (2021) (21)
- Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. (2019) (21)
- Semiempirical rate constants for complex chemical kinetics: first-principles assessment and rational refinement. (2011) (21)
- Multidoping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit (2013) (21)
- Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks (2012) (21)
- CO Oxidation on Pd(100) Versus PdO(101)-$$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$(5×5)R27∘: First-Principles Kinetic Phase Diagrams and Bistability Conditions (2013) (20)
- Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). (2016) (20)
- Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence. (2017) (20)
- First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO 2 (110) surface (2015) (19)
- Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability (2015) (19)
- Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach. (2018) (19)
- Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO (2015) (19)
- First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts. (2013) (19)
- Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7) : Influence of neighboring steps (2006) (19)
- HOLOGRAPHIC LEED: A REVIEW OF RECENT PROGRESS (1997) (19)
- MSi₂₀H₂₀ aggregates: from simple building blocks to highly magnetic functionalized materials. (2013) (18)
- LEED holography applied to a complex superstructure: A direct view of the adatom cluster on SiC(111)- ( 3 × 3 ) (1998) (18)
- Insight into a Pressure and Materials Gap: CO Oxidation at "Ruthenium" Catalysts (2006) (18)
- Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts (2020) (18)
- First Principles Kinetic Modeling in Heterogeneous Catalysis: An Industrial Perspective on Best Practice, Gaps and Needs (2012) (18)
- Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages (2014) (18)
- Size‐Extensive Molecular Machine Learning with Global Representations (2020) (17)
- Tuning of threshold voltage in organic field-effect transistors with hydrophobic gate dielectric using monoenergetic low-energy electron beams and triode corona (2009) (17)
- Electroplating of Fe-Rich NiFe Alloys in Sub-50 nm Lines (2014) (17)
- Torwards marketable efficiency solution-processed kesterite and chalcopyrite photovoltaic devices (2010) (17)
- On the stability of "non-magic" endohedrally doped Si clusters: a first-principles sampling study of MSi16(+) (M = Ti,V,Cr). (2011) (17)
- Real-Time Multiscale Monitoring and Tailoring of Graphene Growth on Liquid Copper (2021) (16)
- Optimizations of the Eigensolvers in the ELPA Library (2018) (16)
- Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation. (2018) (16)
- Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2 (2021) (16)
- Electron energy relaxation times from ballistic-electron-emission spectroscopy (2000) (16)
- Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement (2011) (16)
- On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials (2021) (16)
- Quantum-mechanical analysis of the elastic propagation of electrons in the Au/Si system: Application to ballistic-electron-emission microscopy (1998) (15)
- Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100). (2015) (15)
- Robustness of ‘cut and splice’ genetic algorithms in the structural optimization of atomic clusters (2009) (15)
- Computational screening study towards redox-active metal-organic frameworks (2013) (15)
- Nanometer and subnanometer thin oxide films at surfaces of late transition metals (2007) (15)
- Knowledge discovery through chemical space networks: the case of organic electronics (2019) (15)
- Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes. (2017) (14)
- 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 (2015) (14)
- Oxygen adsorption on stepped Pd(100) surfaces (2010) (14)
- Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). (2016) (14)
- The Role of Surface Oxides in NOx Storage Reduction Catalysts (2010) (14)
- Global Materials Structure Search with Chemically Motivated Coordinates. (2015) (14)
- Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100) (2016) (14)
- Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface. (2014) (14)
- True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity (2021) (13)
- Heteroepitaxial silicon film growth at 600 °C from an Al–Si eutectic melt (2010) (13)
- Data-efficient machine learning for molecular crystal structure prediction† (2021) (13)
- Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics (2013) (13)
- Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. (2015) (13)
- Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective. (2022) (13)
- Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts (2020) (12)
- Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions. (2016) (12)
- O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule (2008) (12)
- Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. (2016) (11)
- IrO_{2} Surface Complexions Identified through Machine Learning and Surface Investigations. (2020) (11)
- Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces (2019) (11)
- Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons. (2017) (11)
- Defects in Chalcopyrite Semiconductors: Defects in Cu(In,Ga)Se2 Chalcopyrite Semiconductors: A Comparative Study of Material Properties, Defect States, and Photovoltaic Performance (Adv. Energy Mater. 5/2011) (2011) (11)
- Human- and machine-centred designs of molecules and materials for sustainability and decarbonization (2022) (11)
- X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries (2014) (10)
- Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide - implications for designing the optimal catalyst. (2016) (10)
- Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations. (2018) (10)
- Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions (2021) (10)
- Vibrational spectra and structures of bare and Xe-tagged cationic Si(n)O(m)⁺ clusters. (2014) (10)
- Ballistic Electron Emission Microscopy on CoSi 2 / Si ( 111 ) Interfaces: Band Structure Induced Atomic-Scale Resolution and Role of Localized Surface States (1998) (10)
- Investigation of structural, optical, and electrical characteristics of an AlGaN/GaN high electron mobility transistor structure across a 200 mm Si(1 1 1) substrate (2017) (10)
- Assembly of Robust Holmium-Directed 2D Metal-Organic Coordination Complexes and Networks on the Ag(100) Surface. (2018) (10)
- Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy. (2013) (10)
- Strain‐Promoted Reactivity of Alkyne‐Containing Cycloparaphenylenes (2018) (10)
- Infrared Reflection–Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111) (2018) (10)
- Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects (2018) (9)
- Coulomb parameters and photoemission for the molecular metal TTF-TCNQ (2006) (9)
- Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations. (2021) (9)
- EXTENDING HOLOGRAPHIC LEED TO ORDERED SMALL-UNIT-CELL SUPERSTRUCTURES (1998) (9)
- Interface between graphene and liquid Cu from molecular dynamics simulations. (2020) (8)
- Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW. (2013) (8)
- Anomalous scaling in heteroepitaxial island dynamics on Ag(100). (2011) (8)
- Anisotropic capillary instability of silicon nanostructures under hydrogen anneal (2012) (8)
- Interplay between nanometer-scale strain variations and externally applied strain in graphene (2016) (8)
- High efficiency Cu2ZnSn(SxSe1−x)4 thin film solar cells by thermal co-evaporation (2011) (8)
- Zeolite‐Stabilized Di‐ and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites (2021) (7)
- Towards density functional approximations from coupled cluster correlation energy densities. (2019) (7)
- Influence of the data base and algorithmic parameters on the image quality in holographic diffuse LEED (1997) (7)
- The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states (2018) (7)
- First‐Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2 (2018) (7)
- Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases (2016) (7)
- A comparative study of atomic oxygen adsorption at Pd surfaces from Density Functional Theory (2017) (7)
- Nanometer and sub-nanometer thin oxide films at surfaces of late transition metals (2004) (7)
- Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. (2017) (7)
- Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion. (2021) (7)
- Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111). (2015) (7)
- Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions. (2017) (6)
- Phononic dissipation during "hot" adatom motion: A QM/Me study of O2 dissociation at Pd surfaces. (2017) (6)
- A theoretical analysis of ballistic electron emission microscopy: k-space distributions and spectroscopy (1997) (6)
- Hot electron transport in Ballistic Electron Emission Spectroscopy: Band structure effects and k∥-space currents (1998) (6)
- CO Oxidation on Pd(100) Versus PdO(101)-(5×5)R27∘\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$(\sqrt{5}\times \sqrt (2013) (6)
- In silico dissolution rates of pharmaceutical ingredients (2016) (6)
- Behler, Reuter, and Scheffler Reply (2006) (6)
- Structure of the methylthiolate monolayer on Ag (1 1 1): The role of substrate vacancies (2011) (5)
- Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. (2020) (5)
- Hydrogen adsorption on RuO 2 „ 110 ... : Density-functional calculations (2004) (5)
- DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3 (2016) (5)
- Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces (2018) (5)
- Thermodynamics of surface defects at the aspirin/water interface. (2014) (5)
- 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). (2018) (5)
- Response properties at the dynamic water/dichloroethane liquid–liquid interface (2018) (5)
- Thermodynamic cyclic voltammograms: peak positions and shapes (2021) (4)
- Vertical thinking in blue light emitting diodes: GaN-on-graphene technology (2015) (4)
- Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation (2022) (4)
- Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO2 and RuO2. (2021) (4)
- Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene (2018) (4)
- White Paper: The Digitalization of Catalysis-Related Sciences (2019) (4)
- A Study on the Long-Term Degradation of Crystalline Silicon Solar Cells Metallized with Cu Electroplating (2016) (4)
- Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? (2022) (4)
- Stability study of all-polymer field-effect transistors (2005) (4)
- Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis. (2019) (4)
- Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model (2021) (4)
- Regularized Second-Order Correlation Methods for Extended Systems (2021) (4)
- Quantitative determination of a nano-object's atom density without atomic resolution (2014) (4)
- A Decade of Computational Surface Catalysis (2020) (3)
- Static and dynamic water structures at interfaces: A case study with focus on Pt(111) (2021) (3)
- Green's function calculation of Ballistic Electron Emission Microscopy currents (BEEM v2.1) (2000) (3)
- Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method. (2019) (3)
- Corrigendum: Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO. (2017) (3)
- Corrigendum: Formation Mechanism of the First Carbon-Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. (2017) (3)
- Surface Chemistry of 1- and 3-Hexyne on Pt(111): Desorption, Decomposition, and Dehydrocyclization (2018) (3)
- Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells (2021) (3)
- Electrodeposited Gallium Alloy Thin Films Synthesized by Solid State Reactions for CIGS Solar Cell (2011) (3)
- In situ kinetic studies of CVD graphene growth by reflection spectroscopy (2021) (3)
- Surface and bulk band-structure effects on CoSi 2 'SiÑ111Ö ballistic-electron emission experiments (2001) (3)
- Regularized second-order correlation methods for extended systems. (2021) (3)
- Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid–vapor interface (2022) (3)
- Ruthenium Oxide Surface Chemistry Surface Coordination Chemistry : Dihydrogen versus Hydride Complexes on RuO 2 ( 110 ) * * (2003) (2)
- Adlayer inhomogeneity without lateral interactions : Rationalizing correlation effects in CO oxidation at RuO 2 ( 110 ) with first-principles kinetic (2011) (2)
- Mass-printed integrated circuits with enhanced performance using novel materials and concepts (2011) (2)
- Electronic surface structure of CoSi2(111)/Si(111): implications for ballistic electron-emission microscopy currents (2000) (2)
- IRRAS and DFT Investigations of Ultrathin ZnO Films Formed on Ag(111) (2018) (2)
- Mapping of the mechanical response in Si/SiGe nanosheet device geometries (2022) (2)
- Heterogeneous Catalysts in Grammar School (2021) (2)
- Graphene at Liquid Copper Catalysts: Atomic‐Scale Agreement of Experimental and First‐Principles Adsorption Height (2022) (2)
- Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening (2021) (2)
- Exploring catalytic reaction networks with machine learning (2023) (2)
- Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions (2022) (2)
- Green synthesis of propylene oxide directly from propane (2022) (2)
- Selectivity Trends and Role of Adsorbate–Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts (2022) (2)
- A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings (2022) (1)
- Epitaxial Core‐Shell Oxide Nanoparticles: First‐Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution (2022) (1)
- Oxygen Evolution Catalysis: Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium (Adv. Energy Mater. 15/2019) (2019) (1)
- Tackling Structural Complexity in Li2S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials (2022) (1)
- The Pd(100)-( p 5 × p 5)R27 o -O surface oxide revisited (2008) (1)
- Heterogeneous Catalysis in Grammar School (2022) (1)
- ``QM/Me'' - a novel embedding approach for adsorbate dynamics on metal surfaces (2010) (1)
- A model-free sparse approximation approach to robust formal reaction kinetics (2022) (1)
- J un 2 01 5 Fingerprints of energy dissipation for exothermic surface chemical reactions : O 2 on Pd ( 100 ) (2018) (1)
- Simultaneous Ge Nanowire Growth Using Solid and Liquid Au Catalysts (2007) (1)
- Assessing Deep Generative Models in Chemical Composition Space (2022) (1)
- ELPA: A Parallel Solver for the Generalized Eigenvalue Problem (2019) (1)
- Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping (2022) (1)
- Size-Extensive Molecular Machine Learning with Global Descriptors (2019) (1)
- Atomic scale switches based on self-assembled surface magic clusters (2018) (1)
- Quantum 1 chemistry of the oxygen evolution reaction on cobalt(II,III) oxide (2016) (0)
- Dramatic destabilization of the Ru(0001) surface upon oxygen adsorption (2000) (0)
- DFT-based reference parameters for solid-state NMR on Li-ion batteries (2016) (0)
- Supporting Information Asymmetric copper and boron dual-sites synergy for boosting conversion of carbon monoxide into C2 products under visible light (2019) (0)
- Electron-Hole Pairs during Adsorption Dynamics of O$_2$ on Pd(100) -- Exciting or not? (2012) (0)
- Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm (2021) (0)
- A THEORETICAL ANALYSIS OF BALLISTIC ELECTRON EMISSION MICROSCOPY: BAND STRUCTURE EFFECTS AND ATTENUATION LENGTHS (1998) (0)
- Holographic reconstruction of atomic adsorption sites from fractional-order LEED spots (1998) (0)
- for ballistic electron-emission microscopy currents (2000) (0)
- All‐Solid‐State Batteries: Nano‐Scale Complexions Facilitate Li Dendrite‐Free Operation in LATP Solid‐State Electrolyte (Adv. Energy Mater. 26/2021) (2021) (0)
- Atomic structures and orbital energies of 61,489 crystal-forming organic molecules (2020) (0)
- Pure non-local machine-learned density functional theory for electron correlation (2021) (0)
- Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects (2019) (0)
- Towards a multi-scale approach for the simulation of spectra of Li4Ti5O12 battery materials (2016) (0)
- Oxygen adatom at strontium titanate surfaces: A density-functional theory study (2009) (0)
- A novel thin-film blue light emitting diode via GaN-on-graphene technology (2017) (0)
- Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides (2022) (0)
- Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications (2022) (0)
- Manufacturing of a multilayer structure for photovoltaic applications from requirements of sophisticated electrolysis. (2010) (0)
- First-principles statistical mechanics for heterogeneous catalysis (2006) (0)
- CECAM, Lyon (France) 5th-7th February 2007 SPONSORS ESF Psi-k Programme CECAM ESF SimBioMa Programme COST-P19 Action ORGANIZERS (2007) (0)
- Hydrogen adsorption at RuO2(110) (2003) (0)
- NMR and DFT studies of Li4Ti5O12 dynamics (2016) (0)
- Molecular-level understanding of WGS and r-WGS pathways in reforming processes on Rh (2011) (0)
- Metal–Organic Frameworks: A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks (Adv. Mater. 17/2017) (2017) (0)
- Challenges in first-principles based multiscale modeling of Limobility in Li4Ti5O12 (2016) (0)
- Oxygen adsorption structures on Ag(111) (2009) (0)
- Correction to Real-Time Multiscale Monitoring and Tailoring of Graphene Growth on Liquid Copper. (2021) (0)
- Heterogeneous catalysis meets electrocatalysis (2014) (0)
- Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. (2021) (0)
- CO2-activation by size-selected tantalum cluster cations (Ta1-16+): thermalization governing reaction selectivity (2022) (0)
- Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function (2023) (0)
- Theoretical Simulation of Li solid-state NMR in battery research (2018) (0)
- Electroplated Cu2ZnSnS4 (CZTS) Thin Films Solar Cells (2011) (0)
- Accurate description of the bonding of C$_6$H$_6$ at noble metal surfaces, using a local exchange-correlation correction scheme (2008) (0)
- Electroreduction of CO2 in a Non-aqueous Electrolyte─The Generic Role of Acetonitrile (2023) (0)
- Exploring Morphology-Activity Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidizing Conditions (2013) (0)
- Study of Ga Thin Film Alloying during Self-Annealing (2010) (0)
- Electrodeposition methods for fabrication of photovoltaic devices (2011) (0)
- A process for the electrolytic deposition of gallium and Galliumlegierungs thin films and related structures Photovoltaic (2011) (0)
- Type of presentation: Poster (2014) (0)
- Step decoration studied with first-principles statistical mechanics (2008) (0)
- Molecular-level understanding of the water-gas-shift reaction on Rh(111) (2011) (0)
- Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces (2006) (0)
- Molecular dynamics study of free energy of transfer of alcohol and amine from water phase to the micelle by thermodynamic integration method (2014) (0)
- (Invited) Bare and Modified Cu(111) Electrocatalysts: Interfacial Structure and Reactivity (2022) (0)
- Author Correction: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte (2021) (0)
- Stability study ofall-polymer field-effect transistors (2005) (0)
- When Seeing is Not Believing: The case of O on Ag(111) (2005) (0)
- Basis set limit and systematic errors in local-orbital based all-electron DFT (2006) (0)
- The relevance of sub-nanometer thin oxide films in the CO oxidation on Pd(100) (2005) (0)
- Hydrogen adsorption on RuO2Ñ110Ö: Density-functional calculations (2004) (0)
- Towards first-principles-level polarization energies in force fields. A Gaussian basis for the atom-condensed Kohn-Sham method (ACKS2) (2019) (0)
- Multi-lattice approach to first-principles kinetic Monte Carlo simulations: Application to catalytic CO oxidation at Pd(100) (2012) (0)
- Abstract Submitted for the MAR07 Meeting of The American Physical Society (2006) (0)
- The Pd ( 100 ) – ð ffiffiffi 5 p ffiffiffi 5 p Þ R 27-O surface oxide revisited (2003) (0)
- Towards an exact treatment of exchange and correlation in materials: Application to CO adsorption at tran\-sition-metal surfaces (2006) (0)
- Correlation Consistent Basis Sets and Explicitely Correlated Wavefunctions in a Numerical Atom-Centered Framework (2015) (0)
- Sr Surface Enrichment in Solid Oxide Cells – Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations (2022) (0)
- Sampling of stable and metastable cluster structures by a first-principles Monte Carlo approach (2008) (0)
- Mind the Entropy: Electronic and Thermal Fluctuations of Large Molecules on Metals (2015) (0)
- Towards a first-principles chemical engineering: Transport limitations and bistability in in situ CO oxidation at RuO2(110) (2010) (0)
- Scrutinizing concepts in chemical kinetics: Sensitivity analysis and mean-field approximation (2007) (0)
- Prediction of the surface termination of Fe3O4(III) under water gas shift conditions (2012) (0)
- Metal Substrates : Adsorption of O and / or H Time : Thursday 15 : 00 – (2008) (0)
- Report on the Workshop CATALYSIS FROM FIRST PRINCIPLES (2009) (0)
- Challanges in first-principles based multiscale modeling of Li mobility in Li4Ti5O12 (2016) (0)
- Surface chemistry in a full-potential QM/MM approach: making hybrids affordable (2013) (0)
- Total and self-energies beyond LDA and GGA: exact-exchange, {\it GW} and MP2 united by numeric atom-centered orbitals (2008) (0)
- Antimatter meets defects: Positron Annihilation spectroscopy combined with two-component density functional theory of investigate Li4Ti5O12 (LTO) (2018) (0)
- Alloy surface segregation in reactive environments via density functional theory and atomistic thermodyanamics (2005) (0)
- Visualizing the Atomic Structure Between YSZ and LSM: An Interface Stabilized by Complexions? (2021) (0)
- Novel Reconstruction Mechanism for Dangling-Bond Minimization : Combined Method Surface Structure Determination of SiC s 111 ds 3 3 3 d (1998) (0)
- Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis (2022) (0)
- What does Li+ do in batteries? Combining theory and NMR spectroscopy for a fresh view on ion mobility (2016) (0)
- QM / MM for Metals Hot or not : An embedding technique for metallic systems makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles (2014) (0)
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