All Stories

  1. Beyond single-crystal surfaces: The GAL21 water/metal force field

    Article • The Journal of Chemical Physics, November 2022, American Institute of Physics

    Stephan Steinmann

  2. Water adlayers on noble metal surfaces: Insights from energy decomposition analysis

    Article • The Journal of Chemical Physics, August 2020, American Institute of Physics

    Stephan Steinmann

  3. Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media

    Article • ACS Catalysis, March 2020, American Chemical Society (ACS)

    Stephan Steinmann

  4. The Mode of Incorporation of As(-I) and Se(-I) in Natural Pyrite Revisited

    Article • ACS Earth and Space Chemistry, February 2020, American Chemical Society (ACS)

    Stephan Steinmann

  5. Parameter-free coordination numbers for solutions and interfaces

    Article • The Journal of Chemical Physics, January 2020, American Institute of Physics

    Stephan Steinmann

  6. Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

    Article • Catalysis Science & Technology, January 2020, Royal Society of Chemistry

    Stephan Steinmann

  7. Implicit self-consistent electrolyte model in plane-wave density-functional theory

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Stephan Steinmann

  8. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface

    Article • The Journal of Physical Chemistry C, October 2019, American Chemical Society (ACS)

    Stephan Steinmann

  9. The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au(111) from Vacuum to 1 bar

    Article • The Journal of Physical Chemistry C, April 2019, American Chemical Society (ACS)

    Stephan Steinmann

  10. Theory and experiments join forces to characterize the electrocatalytic interface

    Article • Proceedings of the National Academy of Sciences, March 2019, Proceedings of the National Academy of Sciences

    Stephan Steinmann

  11. Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interface

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Stephan Steinmann

  12. Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide

    Article • Catalysis Science & Technology, January 2019, Royal Society of Chemistry

    Stephan Steinmann

  13. Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis

    Article • Nanoscale Horizons, January 2019, Royal Society of Chemistry

    Stephan Steinmann

  14. Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions

    Article • Journal of Chemical Theory and Computation, November 2018, American Chemical Society (ACS)

    Stephan Steinmann

  15. Tetrazine-Based Ligand Transformation Driving Metal–Metal Bond and Mixed-Valence HgI/HgII

    Article • ACS Omega, August 2018, American Chemical Society (ACS)

    Stephan Steinmann

  16. Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations

    Article • The Journal of Physical Chemistry C, June 2018, American Chemical Society (ACS)

    Stephan Steinmann

  17. Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations

    Article • Chemistry of Materials, June 2018, American Chemical Society (ACS)

    Stephan Steinmann

  18. Force Field for Water over Pt(111): Development, Assessment, and Comparison

    Article • Journal of Chemical Theory and Computation, April 2018, American Chemical Society (ACS)

    Paul Fleurat-Lessard, Stephan Steinmann

  19. Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium

    Article • ACS Catalysis, January 2018, American Chemical Society (ACS)

    Stephan Steinmann

  20. Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

    Article • The Journal of Physical Chemistry C, September 2017, American Chemical Society (ACS)

    Stephan Steinmann

  21. A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers

    Article • The Journal of Chemical Physics, August 2017, American Institute of Physics

    Stephan Steinmann

  22. Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”

    Article • Journal of Computational Chemistry, July 2017, Wiley

    Paul Fleurat-Lessard, Stephan Steinmann

  23. Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111)

    Article • ACS Catalysis, February 2017, American Chemical Society (ACS)

    Stephan Steinmann

  24. Challenges in calculating the bandgap of triazine-based carbon nitride structures

    Article • Journal of Materials Chemistry A, January 2017, Royal Society of Chemistry

    Stephan Steinmann

  25. C2H2-Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling

    Article • The Journal of Physical Chemistry C, November 2016, American Chemical Society (ACS)

    Stephan Steinmann

  26. Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts

    Article • Journal of Catalysis, November 2016, Elsevier

    Stephan Steinmann

  27. DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis

    Article • The Journal of Physical Chemistry C, October 2016, American Chemical Society (ACS)

    Stephan Steinmann

  28. Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond?

    Article • ACS Catalysis, June 2016, American Chemical Society (ACS)

    Stephan Steinmann

  29. Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

    Article • The Journal of Physical Chemistry C, March 2016, American Chemical Society (ACS)

    Stephan Steinmann

  30. Study of a novel hepta-coordinated FeIII bimetallic complex with an unusual 1,2,4,5-tetrazine-ring opening

    Article • Polyhedron, March 2016, Elsevier

    Stephan Steinmann

  31. Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Stephan Steinmann

  32. Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective

    Article • The Journal of Physical Chemistry C, November 2015, American Chemical Society (ACS)

    Stephan Steinmann

  33. Modeling the HCOOH/CO2Electrocatalytic Reaction: When Details Are Key

    Article • ChemPhysChem, June 2015, Wiley

    Stephan Steinmann

  34. A fast charge-Dependent atom-pairwise dispersion correction for DFTB3

    Article • International Journal of Quantum Chemistry, February 2015, Wiley

    Stephan Steinmann

  35. Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Stephan Steinmann

  36. Molecular adsorption at Pt(111). How accurate are DFT functionals?

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Paul Fleurat-Lessard, Stephan Steinmann

  37. How important is self-consistency for the dDsC density dependent dispersion correction?

    Article • The Journal of Chemical Physics, March 2014, American Institute of Physics

    Stephan Steinmann

  38. Layer-Dependent Electrocatalysis of MoS2 for Hydrogen Evolution

    Article • Nano Letters, January 2014, American Chemical Society (ACS)

    Stephan Steinmann

  39. Benchmark tests and spin adaptation for the particle-particle random phase approximation

    Article • The Journal of Chemical Physics, November 2013, American Institute of Physics

    Stephan Steinmann

  40. Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation

    Article • The Journal of Chemical Physics, October 2013, American Institute of Physics

    Stephan Steinmann

  41. Hierarchically Structured Microfibers of “Single Stack” Perylene Bisimide and Quaterthiophene Nanowires

    Article • ACS Nano, September 2013, American Chemical Society (ACS)

    Dr Antoni Sanchez-Ferrer, Stephan Steinmann

  42. Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles

    Article • The Journal of Chemical Physics, September 2013, American Institute of Physics

    Stephan Steinmann

  43. Wave function methods for fractional electrons

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Stephan Steinmann

  44. Bonding analysis of planar hypercoordinate atoms via the generalized BLW‐LOL

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Dr Gabriel Merino, Stephan Steinmann

  45. Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Stephan Steinmann

  46. Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

    Article • Journal of Chemical Theory and Computation, April 2012, American Chemical Society (ACS)

    Stephan Steinmann

  47. Role of π-Acceptor Effects in Controlling the Lability of Novel Monofunctional Pt(II) and Pd(II) Complexes: Crystal Structure of [Pt(tripyridinedimethane)Cl]Cl

    Article • Inorganic Chemistry, January 2012, American Chemical Society (ACS)

    Stephan Steinmann

  48. π-Depletion as a criterion to predict π-stacking ability

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Stephan Steinmann

  49. How are small endohedral silicon clusters stabilized?

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Stephan Steinmann

  50. Quantification of “fuzzy” chemical concepts: a computational perspective

    Article • Chemical Society Reviews, January 2012, Royal Society of Chemistry

    Stephan Steinmann

  51. A ratiometric fluorescence sensor for caffeine

    Article • Organic & Biomolecular Chemistry, January 2012, Royal Society of Chemistry

    Stephan Steinmann

  52. Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

    Article • Journal of Chemical Theory and Computation, October 2011, American Chemical Society (ACS)

    Stephan Steinmann

  53. Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Stephan Steinmann

  54. A generalized-gradient approximation exchange hole model for dispersion coefficients

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Stephan Steinmann

  55. Fluorescence sensing of caffeine in water with polysulfonated pyrenes

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Stephan Steinmann

  56. The norbornene mystery revealed

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Stephan Steinmann

  57. How do electron localization functions describe π-electron delocalization?

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Stephan Steinmann

  58. Overcoming systematic DFT errors for hydrocarbon reaction energies

    Article • Theoretical Chemistry Accounts, September 2010, Springer Science + Business Media

    Stephan Steinmann

  59. Branched Alkanes Have Contrasting Stabilities

    Article • Organic Letters, July 2010, American Chemical Society (ACS)

    Stephan Steinmann

  60. How Strained are Carbomeric-Cycloalkanes?

    Article • The Journal of Physical Chemistry A, June 2010, American Chemical Society (ACS)

    Stephan Steinmann

  61. A System-Dependent Density-Based Dispersion Correction

    Article • Journal of Chemical Theory and Computation, June 2010, American Chemical Society (ACS)

    Stephan Steinmann

  62. Direct Assessment of Electron Delocalization Using NMR Chemical Shifts

    Article • Angewandte Chemie International Edition, December 2009, Wiley

    Stephan Steinmann

  63. Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory

    Article • Journal of Chemical Theory and Computation, September 2009, American Chemical Society (ACS)

    Stephan Steinmann