All Stories

  1. 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

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

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

    Stephan Steinmann

  3. 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

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

    Article • Electrochimica Acta, June 2025, Elsevier

    Stephan Steinmann

  5. 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

  6. 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

  7. Aromatic amines boost electrolysis

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

    Stephan Steinmann

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

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

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

    Stephan Steinmann

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

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

    Stephan Steinmann

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

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

    Stephan Steinmann

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

    Article • December 2024, American Chemical Society (ACS)

    Stephan Steinmann

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

    Article • Corrosion Science, November 2024, Elsevier

    Stephan Steinmann

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

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

    Article • January 2024, American Chemical Society (ACS)

    Stephan Steinmann

  24. Revealing the Incorporation of Cerium in Fluorapatite

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

    Stephan Steinmann

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

    Article • Journal of Computational Chemistry, December 2023, Wiley

    Stephan Steinmann

  26. 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

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

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

    Stephan Steinmann

  28. Gaussian attractive potential for carboxylate/cobalt surface interactions

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

    Stephan Steinmann

  29. 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

  30. 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

  31. 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

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

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

    Stephan Steinmann

  33. 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

  34. 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

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

    Article • February 2023, American Chemical Society (ACS)

    Stephan Steinmann

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

    Article • Electrochimica Acta, January 2023, Elsevier

    Stephan Steinmann

  37. How machine learning can accelerate electrocatalysis discovery and optimization

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

    Stephan Steinmann

  38. 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

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

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

    Stephan Steinmann

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

    Article • October 2022, American Chemical Society (ACS)

    Stephan Steinmann

  41. 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

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

    Article • July 2022, American Chemical Society (ACS)

    Stephan Steinmann

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

    Article • July 2022, American Chemical Society (ACS)

    Stephan Steinmann

  44. 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

  45. How are transition states modeled in heterogeneous electrocatalysis?

    Article • Current Opinion in Electrochemistry, June 2022, Elsevier

    Stephan Steinmann

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

    Article • May 2022, American Chemical Society (ACS)

    Stephan Steinmann

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

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

    Stephan Steinmann

  48. 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

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

    Article • Journal of Catalysis, April 2022, Elsevier

    Stephan Steinmann

  50. 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

  51. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

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

    Stephan Steinmann

  52. 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

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

    Article • July 2021, American Chemical Society (ACS)

    Stephan Steinmann

  54. 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

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

    Article • June 2021, American Chemical Society (ACS)

    Stephan Steinmann

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

    Article • June 2021, American Chemical Society (ACS)

    Stephan Steinmann

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

    Article • Applied Mathematics and Computation, June 2021, Elsevier

    Stephan Steinmann

  58. 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

  59. Understanding electrified interfaces

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

    Stephan Steinmann

  60. (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

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

    Article • February 2021, American Chemical Society (ACS)

    Stephan Steinmann

  62. Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

    Article • February 2021, American Chemical Society (ACS)

    Stephan Steinmann

  63. 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

  64. 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

  65. 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

  66. What does graphitic carbon nitride really look like?

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

    Stephan Steinmann

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

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

    Stephan Steinmann

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

    Article • Molecules, October 2020, MDPI AG

    Stephan Steinmann

  69. 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

  70. 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

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

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

    Stephan Steinmann

  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

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

    Article • May 2020, American Chemical Society (ACS)

    Stephan Steinmann

  78. 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

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

    Article • April 2020, American Chemical Society (ACS)

    Stephan Steinmann

  80. 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

  81. 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

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

    Article • January 2020, American Chemical Society (ACS)

    Stephan Steinmann

  83. Parameter-free coordination numbers for solutions and interfaces

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

    Stephan Steinmann

  84. 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

  85. 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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 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

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

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

    Stephan Steinmann

  93. 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

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

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

    Stephan Steinmann

  95. 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

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

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

    Stephan Steinmann

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 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

  104. 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

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

    Article • Journal of Catalysis, November 2016, Elsevier

    Stephan Steinmann

  106. DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis

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

    Stephan Steinmann

  107. 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

  108. 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

  109. 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

  110. 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

  111. 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

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

    Article • ChemPhysChem, June 2015, Wiley

    Stephan Steinmann

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

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

    Stephan Steinmann

  114. 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

  115. 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

  116. 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

  117. Layer-Dependent Electrocatalysis of MoS2 for Hydrogen Evolution

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

    Stephan Steinmann

  118. 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

  119. 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

  120. 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

  121. 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

  122. Wave function methods for fractional electrons

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

    Stephan Steinmann

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

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Dr Gabriel Merino, Stephan Steinmann

  124. 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

  125. 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

  126. 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

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

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

    Stephan Steinmann

  128. How are small endohedral silicon clusters stabilized?

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

    Stephan Steinmann

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

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

    Stephan Steinmann

  130. A ratiometric fluorescence sensor for caffeine

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

    Stephan Steinmann

  131. Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

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

    Stephan Steinmann

  132. 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

  133. A Density Dependent Dispersion Correction

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

    Stephan Steinmann

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

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

    Stephan Steinmann

  135. Fluorescence sensing of caffeine in water with polysulfonated pyrenes

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

    Stephan Steinmann

  136. The norbornene mystery revealed

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

    Stephan Steinmann

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

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

    Stephan Steinmann

  138. Overcoming systematic DFT errors for hydrocarbon reaction energies

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

    Stephan Steinmann

  139. Branched Alkanes Have Contrasting Stabilities

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

    Stephan Steinmann

  140. How Strained are Carbomeric-Cycloalkanes?

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

    Stephan Steinmann

  141. A System-Dependent Density-Based Dispersion Correction

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

    Stephan Steinmann

  142. Direct Assessment of Electron Delocalization Using NMR Chemical Shifts

    Article • Angewandte Chemie, December 2009, Wiley

    Stephan Steinmann

  143. 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