All Stories

  1. The atomic-scale structure of rare earth elements in deep-sea sediments facilitates their extractability

    Article • Communications Earth & Environment, July 2026, Springer Science + Business Media

    Stephan Steinmann

  2. Correction to “Unraveling the Effects of Fe Incorporation on High-Performance Water-Splitting Photoanodes”

    Article • Journal of the American Chemical Society, June 2026, American Chemical Society (ACS)

    Stephan Steinmann

  3. Discovery of α-PtO2 nanoparticles in deep-sea ferromanganese deposits: a hidden platinum sink

    Article • May 2026, Springer Science + Business Media

    Stephan Steinmann

  4. Challenging GC-DFT: Adsorption of pyridine on Au(111) as a model for non-Nernstian effects at electrified interfaces

    Article • Electrochimica Acta, March 2026, Elsevier

    Stephan Steinmann

  5. Grand-canonical DFT applied to the electro-oxidation of 5-hydroxymethylfurfural on (substituted) NiOOH(0001)

    Article • Electrochimica Acta, March 2026, Elsevier

    Stephan Steinmann

  6. Unraveling the Effects of Fe Incorporation on High-Performance Water-Splitting Photoanodes

    Article • Journal of the American Chemical Society, January 2026, American Chemical Society (ACS)

    Stephan Steinmann

  7. Oxidative uptake of Ce by oceanic ferromanganese crusts and implications for paleoredox estimates using Ce isotopes

    Article • Communications Earth & Environment, January 2026, Springer Science + Business Media

    Stephan Steinmann

  8. Atomic-scale structure of gadolinium in nanocrystalline fluorapatite from marine sediments

    Article • Environmental Science Nano, January 2026, Royal Society of Chemistry

    Stephan Steinmann

  9. Ru/TiO 2 catalysts for selective formation of ring hydrogenation or ring-opening products from biomass-derived 5-hydroxymethylfurfural

    Article • Green Chemistry, January 2026, Royal Society of Chemistry

    Stephan Steinmann

  10. Revisiting the mechanism of long-lived luminescence in host/guest organic crystals

    Article • Journal of Materials Chemistry C, January 2026, Royal Society of Chemistry

    Stephan Steinmann

  11. Synergistic ruthenium single-atom and nanoparticles in nickel as cooperative catalysts for the alkaline hydrogen evolution reaction

    Article • Nanoscale, January 2026, Royal Society of Chemistry

    Stephan Steinmann

  12. Assessing Nonperiodic and Periodic TD-DFT: The Case of Photochromism in Aluminosilicates

    Article • The Journal of Physical Chemistry C, July 2025, American Chemical Society (ACS)

    Stephan Steinmann

  13. Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms

    Article • Nature Communications, July 2025, Springer Science + Business Media

    Stephan Steinmann

  14. Cerium occurs as cerium-phosphate clusters around bioapatite nanocrystals in deep-sea sediments

    Article • Communications Earth & Environment, June 2025, Springer Science + Business Media

    Stephan Steinmann

  15. Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

    Article • Electrochimica Acta, June 2025, Elsevier

    Stephan Steinmann

  16. Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory

    Article • ACS Earth and Space Chemistry, May 2025, American Chemical Society (ACS)

    Stephan Steinmann

  17. Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

    Article • Journal of Chemical Theory and Computation, May 2025, American Chemical Society (ACS)

    Stephan Steinmann

  18. Aromatic amines boost electrolysis

    Article • Nature Energy, April 2025, Springer Science + Business Media

    Stephan Steinmann

  19. Development of a Transferable Density Functional Tight Binding Model for Organic Molecules at the Water/Platinum Interface

    Article • April 2025, American Chemical Society (ACS)

    Stephan Steinmann

  20. Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory

    Article • April 2025, American Chemical Society (ACS)

    Stephan Steinmann

  21. Development of a Transferable Density FunctionalTight Binding Model for Organic Molecules at the Water/Platinum Interface

    Article • March 2025, American Chemical Society (ACS)

    Stephan Steinmann

  22. Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory

    Article • February 2025, American Chemical Society (ACS)

    Stephan Steinmann

  23. Probing the Electric Double-Layer Capacitance to Understand the Reaction Environment in Conditions of Electrochemical Amination of Acetone

    Article • ACS Applied Materials & Interfaces, January 2025, American Chemical Society (ACS)

    Stephan Steinmann

  24. Challenges and opportunities in using Kinetic Monte Carlo for battery research and innovation

    Article • EES Batteries, January 2025, Royal Society of Chemistry

    Stephan Steinmann

  25. Stereoselective synthesis of heterocyclic tetraphenylethylene analogues with configuration-dependent solid-state luminescence

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Stephan Steinmann

  26. π-Expansion as gateway to viologen-based pimers

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Stephan Steinmann

  27. Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

    Article • December 2024, American Chemical Society (ACS)

    Stephan Steinmann

  28. Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper

    Article • Corrosion Science, November 2024, Elsevier

    Stephan Steinmann

  29. DFT2FEFFIT : a density-functional-theory-based structural toolkit to analyze EXAFS spectra

    Article • Journal of Applied Crystallography, July 2024, International Union of Crystallography

    Stephan Steinmann

  30. Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO

    Article • The Journal of Physical Chemistry C, June 2024, American Chemical Society (ACS)

    Stephan Steinmann

  31. Unraveling the Oxidation Kinetics Through Electronic Structure Regulation of MnCo2O4.5@Ni3S2 p–n Junction for Urea‐Assisted Electrocatalytic Activity

    Article • Small, June 2024, Wiley

    Stephan Steinmann

  32. A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries

    Article • Advanced Functional Materials, March 2024, Wiley

    Stephan Steinmann

  33. Lessons Learned from Semiempirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

    Article • The Journal of Physical Chemistry C, February 2024, American Chemical Society (ACS)

    Stephan Steinmann

  34. Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

    Article • January 2024, American Chemical Society (ACS)

    Stephan Steinmann

  35. Revealing the Incorporation of Cerium in Fluorapatite

    Article • ACS Earth and Space Chemistry, December 2023, American Chemical Society (ACS)

    Stephan Steinmann

  36. Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

    Article • Journal of Computational Chemistry, December 2023, Wiley

    Stephan Steinmann

  37. Electron‐Triggered Imine Coupling: Synthesis and Characterization of Three Redox States (0,–1,–2) of a Ni(N2S2) Complex

    Article • Chemistry - A European Journal, November 2023, Wiley

    Stephan Steinmann

  38. Electrochemical Potential-Dependent Stability and Activity of MoS3 during the Hydrogen Evolution Reaction

    Article • ACS Catalysis, November 2023, American Chemical Society (ACS)

    Stephan Steinmann

  39. Gaussian attractive potential for carboxylate/cobalt surface interactions

    Article • The Journal of Chemical Physics, October 2023, American Institute of Physics

    Stephan Steinmann

  40. One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO2 and Dienes

    Article • The Journal of Organic Chemistry, July 2023, American Chemical Society (ACS)

    Stephan Steinmann

  41. A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries

    Article • ACS Applied Energy Materials, June 2023, American Chemical Society (ACS)

    Stephan Steinmann

  42. Density Functional Theory Modeling of the Oxidation Mechanism of Tl(I) by Birnessite

    Article • ACS Earth and Space Chemistry, June 2023, American Chemical Society (ACS)

    Stephan Steinmann

  43. An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

    Article • ACS Applied Materials & Interfaces, May 2023, American Chemical Society (ACS)

    Stephan Steinmann

  44. Toward a Realistic Surface State of Ru in Aqueous and Gaseous Environments

    Article • The Journal of Physical Chemistry Letters, May 2023, American Chemical Society (ACS)

    Stephan Steinmann

  45. Potential and support-dependent hydrogen evolution reaction activation energies on sulfur vacancies of MoS2 from GC-DFT

    Article • International Journal of Hydrogen Energy, March 2023, Elsevier

    Stephan Steinmann

  46. An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

    Article • February 2023, American Chemical Society (ACS)

    Stephan Steinmann

  47. How to dope the basal plane of 2H-MoS2 to boost the hydrogen evolution reaction?

    Article • Electrochimica Acta, January 2023, Elsevier

    Stephan Steinmann

  48. How machine learning can accelerate electrocatalysis discovery and optimization

    Article • Materials Horizons, January 2023, Royal Society of Chemistry

    Stephan Steinmann

  49. Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

    Article • November 2022, American Chemical Society (ACS)

    Stephan Steinmann

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

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

    Stephan Steinmann

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

    Article • October 2022, American Chemical Society (ACS)

    Stephan Steinmann

  52. Density Functional Theory Modeling of the Oxidation Mechanism of Co(II) by Birnessite

    Article • ACS Earth and Space Chemistry, July 2022, American Chemical Society (ACS)

    Stephan Steinmann

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

    Article • July 2022, American Chemical Society (ACS)

    Stephan Steinmann

  54. How to Dope the Basal Plane of 2H-MoS2 to Boost the Hydrogen Evolution Reaction?

    Article • July 2022, American Chemical Society (ACS)

    Stephan Steinmann

  55. Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory

    Article • The Journal of Physical Chemistry Letters, June 2022, American Chemical Society (ACS)

    Stephan Steinmann

  56. How are transition states modeled in heterogeneous electrocatalysis?

    Article • Current Opinion in Electrochemistry, June 2022, Elsevier

    Stephan Steinmann

  57. How to Dope the Basal Plane of 2H-MoS2 to Boost the Hydrogen Evolution Reaction?

    Article • May 2022, American Chemical Society (ACS)

    Stephan Steinmann

  58. How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

    Article • ACS Catalysis, May 2022, American Chemical Society (ACS)

    Stephan Steinmann

  59. Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface

    Article • The Journal of Physical Chemistry C, April 2022, American Chemical Society (ACS)

    Stephan Steinmann

  60. Genesis of MoS2 from model-Mo-oxide precursors supported on γ-alumina

    Article • Journal of Catalysis, April 2022, Elsevier

    Stephan Steinmann

  61. In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Stephan Steinmann

  62. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

    Article • The Journal of Physical Chemistry B, September 2021, American Chemical Society (ACS)

    Stephan Steinmann

  63. How Stable Are 2H-MoS2 Edges under Hydrogen Evolution Reaction Conditions?

    Article • The Journal of Physical Chemistry C, July 2021, American Chemical Society (ACS)

    Stephan Steinmann

  64. How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?

    Article • July 2021, American Chemical Society (ACS)

    Stephan Steinmann

  65. DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

    Article • Journal of Chemical Information and Modeling, June 2021, American Chemical Society (ACS)

    Stephan Steinmann

  66. DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

    Article • June 2021, American Chemical Society (ACS)

    Stephan Steinmann

  67. How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?

    Article • June 2021, American Chemical Society (ACS)

    Stephan Steinmann

  68. Efficient recursive least squares solver for rank-deficient matrices

    Article • Applied Mathematics and Computation, June 2021, Elsevier

    Stephan Steinmann

  69. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation

    Article • The Journal of Physical Chemistry C, May 2021, American Chemical Society (ACS)

    Stephan Steinmann

  70. Understanding electrified interfaces

    Article • Nature Reviews Materials, March 2021, Springer Science + Business Media

    Stephan Steinmann

  71. (Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state

    Article • The Journal of Chemical Physics, February 2021, American Institute of Physics

    Stephan Steinmann

  72. DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

    Article • February 2021, American Chemical Society (ACS)

    Stephan Steinmann

  73. Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

    Article • February 2021, American Chemical Society (ACS)

    Stephan Steinmann

  74. Nature of High- and Low-Affinity Metal Surface Sites on Birnessite Nanosheets

    Article • ACS Earth and Space Chemistry, January 2021, American Chemical Society (ACS)

    Stephan Steinmann

  75. The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations

    Article • ACS Catalysis, January 2021, American Chemical Society (ACS)

    Stephan Steinmann

  76. Same ligand, three first-row metals: comparing M-amido bifunctional reactivity (Mn, Fe, Co)

    Article • Dalton Transactions, January 2021, Royal Society of Chemistry

    Stephan Steinmann

  77. What does graphitic carbon nitride really look like?

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Stephan Steinmann

  78. Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS3 Polymorphs

    Article • Crystal Growth & Design, October 2020, American Chemical Society (ACS)

    Stephan Steinmann

  79. Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−

    Article • Molecules, October 2020, MDPI AG

    Stephan Steinmann

  80. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

    Article • Journal of Chemical Theory and Computation, September 2020, American Chemical Society (ACS)

    Stephan Steinmann

  81. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

    Article • September 2020, American Chemical Society (ACS)

    Stephan Steinmann

  82. Atomistic modeling of electrocatalysis: Are we there yet?

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, August 2020, Wiley

    Stephan Steinmann

  83. 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

  84. Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

    Article • The Journal of Physical Chemistry Letters, August 2020, American Chemical Society (ACS)

    Stephan Steinmann

  85. Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

    Article • ACS Applied Materials & Interfaces, June 2020, American Chemical Society (ACS)

    Stephan Steinmann

  86. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

    Article • June 2020, American Chemical Society (ACS)

    Stephan Steinmann

  87. Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces

    Article • Journal of Chemical Theory and Computation, May 2020, American Chemical Society (ACS)

    Stephan Steinmann

  88. Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

    Article • May 2020, American Chemical Society (ACS)

    Stephan Steinmann

  89. Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution

    Article • Journal of the American Chemical Society, April 2020, American Chemical Society (ACS)

    Stephan Steinmann

  90. Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

    Article • April 2020, American Chemical Society (ACS)

    Stephan Steinmann

  91. 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

  92. 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

  93. Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

    Article • January 2020, American Chemical Society (ACS)

    Stephan Steinmann

  94. Parameter-free coordination numbers for solutions and interfaces

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

    Stephan Steinmann

  95. 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

  96. Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Stephan Steinmann

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

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

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

    Stephan Steinmann

  104. 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

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

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

    Stephan Steinmann

  106. 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

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

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

    Stephan Steinmann

  108. 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

  109. 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

  110. 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

  111. 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

  112. 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

  113. 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

  114. 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

  115. 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

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

    Article • Journal of Catalysis, November 2016, Elsevier

    Stephan Steinmann

  117. DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis

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

    Stephan Steinmann

  118. 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

  119. 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

  120. 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

  121. 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

  122. 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

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

    Article • ChemPhysChem, June 2015, Wiley

    Stephan Steinmann

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

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

    Stephan Steinmann

  125. 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

  126. 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

  127. 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

  128. Layer-Dependent Electrocatalysis of MoS2 for Hydrogen Evolution

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

    Stephan Steinmann

  129. 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

  130. 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

  131. 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

  132. 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

  133. Wave function methods for fractional electrons

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

    Stephan Steinmann

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

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Dr Gabriel Merino, Stephan Steinmann

  135. 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

  136. 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

  137. 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

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

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

    Stephan Steinmann

  139. How are small endohedral silicon clusters stabilized?

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

    Stephan Steinmann

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

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

    Stephan Steinmann

  141. A ratiometric fluorescence sensor for caffeine

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

    Stephan Steinmann

  142. Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

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

    Stephan Steinmann

  143. 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

  144. A Density Dependent Dispersion Correction

    Article • CHIMIA International Journal for Chemistry, April 2011, Swiss Chemical Society

    Stephan Steinmann

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

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

    Stephan Steinmann

  146. Fluorescence sensing of caffeine in water with polysulfonated pyrenes

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

    Stephan Steinmann

  147. The norbornene mystery revealed

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

    Stephan Steinmann

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

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

    Stephan Steinmann

  149. Overcoming systematic DFT errors for hydrocarbon reaction energies

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

    Stephan Steinmann

  150. Branched Alkanes Have Contrasting Stabilities

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

    Stephan Steinmann

  151. How Strained are Carbomeric-Cycloalkanes?

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

    Stephan Steinmann

  152. A System-Dependent Density-Based Dispersion Correction

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

    Stephan Steinmann

  153. Direct Assessment of Electron Delocalization Using NMR Chemical Shifts

    Article • Angewandte Chemie, December 2009, Wiley

    Stephan Steinmann

  154. 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