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Karsten Reuter

Identifiers

  • name variant Karsten Reuter 0.60 · backfill

Papers (89)

  1. General-purpose LLMs as Constrained Crystal Composition Generators cond-mat.mtrl-sci · 2026 · author #5
  2. Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding cond-mat.mtrl-sci · 2026 · author #6
  3. Roadmap on Advancements of the FHI-aims Software Package cond-mat.mtrl-sci · 2025 · author #147
  4. A foundation model for atomistic materials chemistry physics.chem-ph · 2023 · author #67
  5. Ab initio thermodynamics of hydrocarbons relevant to graphene growth at solid and liquid Cu surfaces cond-mat.mtrl-sci · 2019 · author #3
  6. A Practical Guide to Surface Kinetic Monte Carlo Simulations physics.comp-ph · 2019 · author #3
  7. Beyond scaling relations for the description of catalytic materials cond-mat.mtrl-sci · 2019 · author #4
  8. Efficient Simulation of Near-Edge X-ray Absorption Fine Structure (NEXAFS) in Density-Functional Theory: Comparison of Core-Level Constraining Approaches physics.chem-ph · 2019 · author #2
  9. Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene cond-mat.mtrl-sci · 2018 · author #2
  10. Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects physics.comp-ph · 2018 · author #24
  11. Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation physics.comp-ph · 2018 · author #6
  12. Non-Adiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence physics.chem-ph · 2017 · author #3
  13. Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces cond-mat.mtrl-sci · 2017 · author #3
  14. Interpretation of X-ray Absorption Spectroscopy in the Presence of Surface Hybridization physics.chem-ph · 2017 · author #4
  15. Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons vs. Electron-Hole Pairs cond-mat.mtrl-sci · 2016 · author #6
  16. Function-Space Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT cond-mat.mtrl-sci · 2016 · author #5
  17. Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates cond-mat.mtrl-sci · 2016 · author #4
  18. Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory cond-mat.mtrl-sci · 2016 · author #6
  19. Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials cond-mat.mtrl-sci · 2016 · author #4
  20. Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111) cond-mat.mtrl-sci · 2016 · author #6
  21. Spin Manipulation by Creation of Single-Molecule Radical Cations cond-mat.mtrl-sci · 2015 · author #14
  22. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111) physics.chem-ph · 2015 · author #4
  23. Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values cond-mat.mtrl-sci · 2015 · author #2
  24. Structure Sensitivity in Oxide Catalysis: First-Principles Kinetic Monte Carlo Simulations for CO Oxidation at RuO$_2$(111) cond-mat.mtrl-sci · 2015 · author #2
  25. Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation cond-mat.mtrl-sci · 2015 · author #4
  26. First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO$_2$(110) surface cond-mat.mtrl-sci · 2015 · author #3
  27. Fingerprints of energy dissipation for exothermic surface chemical reactions: O$_2$ on Pd(100) cond-mat.mtrl-sci · 2015 · author #4
  28. Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO cond-mat.mes-hall · 2015 · author #3
  29. Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver cond-mat.mtrl-sci · 2014 · author #10
  30. Thermodynamics of Surface Defects at the Aspirin/Water Interface cond-mat.mtrl-sci · 2014 · author #3
  31. Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework cond-mat.mtrl-sci · 2014 · author #9
  32. Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces cond-mat.mtrl-sci · 2014 · author #2
  33. Computational screening study towards redox-active metal-organic frameworks cond-mat.mtrl-sci · 2013 · author #4
  34. Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW cond-mat.mtrl-sci · 2013 · author #9
  35. Control of Intermolecular Bonds by Deposition Rates at Room Temperature: Hydrogen Bonds versus Metal Coordination in Trinitrile Monolayers cond-mat.mtrl-sci · 2013 · author #8
  36. Multi-Doping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit cond-mat.mtrl-sci · 2013 · author #3
  37. First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts cond-mat.mtrl-sci · 2013 · author #2
  38. Excited-state potential-energy surfaces of metal-adsorbed organic molecules from Linear Expansion \Delta-Self-Consistent Field Density-Functional Theory (\Delta SCF-DFT) cond-mat.mtrl-sci · 2013 · author #2
  39. Exploring Morphology-Activity Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidizing Conditions cond-mat.mtrl-sci · 2013 · author #4
  40. Ready, set and no action: A static perspective on potential energy surfaces commonly used in gas-surface dynamics cond-mat.mtrl-sci · 2013 · author #4
  41. $M$Si$_{20}$H$_{20}$ Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials cond-mat.mtrl-sci · 2013 · author #2
  42. CO oxidation on Pd(100) vs. PdO(sqrt5xsqrt5)R27^o: First-Principles Kinetic Phase Diagrams and Bistability Conditions cond-mat.mtrl-sci · 2013 · author #2
  43. Bistability loss as key feature in azobenzene (non-)switching on metal surfaces cond-mat.mtrl-sci · 2012 · author #2
  44. Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks cond-mat.mtrl-sci · 2012 · author #2
  45. When atomic-scale resolution is not enough: Spatial effects in in situ model catalyst studies cond-mat.mtrl-sci · 2012 · author #2
  46. Molecular-level understanding of the WGS and reverse WGS reactions on Rh through hierarchical multiscale approach cond-mat.mtrl-sci · 2012 · author #2
  47. Assessing computationally efficient isomerization dynamics: Delta-SCF density-functional theory study of azobenzene molecular switching physics.chem-ph · 2012 · author #2
  48. Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study cond-mat.mtrl-sci · 2012 · author #6
  49. Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions physics.atm-clus · 2012 · author #7
  50. Electron-hole pairs during the adsorption dynamics of O2 on Pd(100) - Exciting or not? cond-mat.mtrl-sci · 2011 · author #2
  51. On the stability of "non-magic" endohedrally doped Si clusters: A first-principles sampling study of MSi16^+ (M =Ti,V,Cr) cond-mat.mtrl-sci · 2011 · author #3
  52. Towards a first-principles chemical engineering: Transport limitations and bistability in in situ CO oxidation at RuO2(110) cond-mat.mtrl-sci · 2010 · author #2
  53. Structural Metastability of Endohedral Silicon Fullerenes cond-mat.mes-hall · 2010 · author #6
  54. Water adsorption and dissociation on SrTiO3(001) revisited: A density-functional theory study cond-mat.mtrl-sci · 2010 · author #3
  55. Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): Characterizing the role of spacer groups cond-mat.mtrl-sci · 2010 · author #6
  56. Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study cond-mat.mtrl-sci · 2009 · author #3
  57. First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies cond-mat.mtrl-sci · 2009 · author #2
  58. Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions cond-mat.mtrl-sci · 2009 · author #3
  59. Experimental and theoretical study of oxygen adsorption structures on Ag(111) cond-mat.mtrl-sci · 2009 · author #6
  60. Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111) cond-mat.mtrl-sci · 2008 · author #4
  61. Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations cond-mat.mtrl-sci · 2008 · author #4
  62. CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study cond-mat.mtrl-sci · 2008 · author #2
  63. Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres cond-mat.mtrl-sci · 2008 · author #2
  64. Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110) cond-mat.mtrl-sci · 2007 · author #3
  65. Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems cond-mat.mtrl-sci · 2007 · author #2
  66. Representing molecule-surface interactions with symmetry-adapted neural networks cond-mat.mtrl-sci · 2007 · author #3
  67. CO oxidation at Pd(100): A first-principles constrained thermodynamics study cond-mat.mtrl-sci · 2007 · author #2
  68. On the accuracy of first-principles lateral interactions: Oxygen at Pd(100) cond-mat.mtrl-sci · 2007 · author #3
  69. Coulomb parameters and photoemission for the molecular metal TTF-TCNQ cond-mat.str-el · 2006 · author #6
  70. First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100) cond-mat.mtrl-sci · 2006 · author #2
  71. Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces cond-mat.mtrl-sci · 2006 · author #3
  72. Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory cond-mat.mtrl-sci · 2006 · author #3
  73. First-principles kinetic Monte Carlo simulations for heterogeneous catalysis, applied to the CO oxidation at RuO2(110) cond-mat.mtrl-sci · 2005 · author #1
  74. Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces cond-mat.mtrl-sci · 2005 · author #5
  75. Density-functional theory study of the initial oxygen incorporation in Pd(111) cond-mat.mtrl-sci · 2005 · author #2
  76. Dissociation of O2 at Al(111): The Role of Spin Selection Rules cond-mat.mtrl-sci · 2004 · author #4
  77. Nanometer and sub-nanometer thin oxide films at surfaces of late transition metals cond-mat.mtrl-sci · 2004 · author #1
  78. The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics cond-mat.mtrl-sci · 2004 · author #1
  79. Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions cond-mat.mtrl-sci · 2004 · author #1
  80. On the thermodynamic stability of PdO surfaces cond-mat.mtrl-sci · 2003 · author #2
  81. Hydrogen adsorption at RuO2(110) cond-mat.mtrl-sci · 2003 · author #2
  82. Oxide formation at the surface of late 4d transition metals: Insights from first-principles atomistic thermodynamics cond-mat.mtrl-sci · 2003 · author #1
  83. Effect of a humid environment on the surface structure of RuO2(110) cond-mat.mtrl-sci · 2003 · author #2
  84. Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO2 cond-mat.mtrl-sci · 2003 · author #1
  85. First-principles, atomistic thermodynamics for oxidation catalysis cond-mat.mtrl-sci · 2002 · author #1
  86. Stability of sub-surface oxygen at Rh(111) cond-mat.mtrl-sci · 2002 · author #2
  87. Metastable precursors during the oxidation of the Ru(0001) surface cond-mat.mtrl-sci · 2001 · author #1
  88. Composition, structure and stability of RuO_2(110) as a function of oxygen pressure cond-mat.mtrl-sci · 2001 · author #1
  89. Surface Core-Level Shifts at an oxygen-rich Ru Surface: O/Ru(0001) vs. RuO_2(110) cond-mat.mtrl-sci · 2001 · author #1

Mentions

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Frequent Coauthors