S. Steinmann

发表

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

P. Sautet, T. L. Bahers, S. Steinmann, 2017 .

Branched alkanes have contrasting stabilities.

Matthew D. Wodrich, Jérôme F Gonthier, C. Corminboeuf, 2010, Organic letters.

Quantification of “Fuzzy” Chemical Concepts: A Computational Perspective

Jérôme F Gonthier, C. Corminboeuf, M. Wodrich, 2012 .

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

S. Steinmann, P. Clabaut, Ruben Staub, 2020, The Journal of chemical physics.

Direct assessment of electron delocalization using NMR chemical shifts.

P. Schleyer, Y. Mo, C. Corminboeuf, 2009, Angewandte Chemie.

Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods.

Clemence Corminboeuf, Yirong Mo, Stephan N Steinmann, 2011, The journal of physical chemistry. A.

The norbornene mystery revealed.

Y. Mo, C. Corminboeuf, P. Vogel, 2011, Chemical communications.

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

P. Sautet, S. Steinmann, C. Michel, 2016, Physical chemistry chemical physics : PCCP.

Parameter-free coordination numbers for solutions and interfaces.

S. Steinmann, Ruben Staub, 2020, The Journal of chemical physics.

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

Zhi Wei Seh, Albertus D. Handoko, Stephan N. Steinmann, 2019, Nanoscale Horizons.

Wave function methods for fractional electrons.

Weitao Yang, S. Steinmann, 2013, The Journal of chemical physics.

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

M. Stamatakis, P. Sautet, Daniel Curulla, 2017, The Journal of chemical physics.

Layer-dependent electrocatalysis of MoS2 for hydrogen evolution.

Weitao Yang, Yanpeng Li, Yifei Yu, 2013, Nano letters.

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

Weitao Yang, S. Steinmann, Degao Peng, 2013, The Journal of chemical physics.

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

C. Corminboeuf, S. Steinmann, G. Csonka, 2009, Journal of chemical theory and computation.

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

S. Steinmann, Ruben Staub, 2021 .

Revisiting the atomistic structures at the interface of Au(111) electrode-sulfuric acid solution.

Z. Tian, Yuan Fang, B. Mao, 2020, Journal of the American Chemical Society.

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

P. Fleurat‐Lessard, S. Steinmann, C. Michel, 2020, Journal of chemical theory and computation.

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

S. Steinmann, C. Michel, P. Clabaut, 2020, Journal of chemical theory and computation.

C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water

S. Steinmann, C. Michel, R. Baker, 2019, Catalysis Today.

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

A. Manceau, S. Steinmann, 2021, ACS Earth and Space Chemistry.

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

A. Simionovici, P. Glatzel, O. Mathon, 2020, ACS Earth and Space Chemistry.

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

S. Steinmann, P. Clabaut, Ruben Staub, 2020, The Journal of chemical physics.

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

P. Sautet, Daniel Curulla, S. Steinmann, 2018, The Journal of Physical Chemistry C.

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

S. Steinmann, A. Bonduelle-Skrzypczak, N. Abidi, 2021, The Journal of Physical Chemistry C.

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

A. Manceau, S. Steinmann, 2022, ACS Earth and Space Chemistry.

Theory and experiments join forces to characterize the electrocatalytic interface

P. Sautet, S. Steinmann, Ziyang Wei, 2019, Proceedings of the National Academy of Sciences.

Fluorescence sensing of caffeine in water with polysulfonated pyrenes.

C. Corminboeuf, S. Steinmann, K. Severin, 2011, Chemical communications.

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

S. Steinmann, C. Michel, 2022, ACS Catalysis.

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

S. Steinmann, C. Michel, D. E. Fogg, 2021, ACS catalysis.

How do electron localization functions describe π-electron delocalization?

Y. Mo, C. Corminboeuf, S. Steinmann, 2011, Physical chemistry chemical physics : PCCP.

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

S. Steinmann, B. Gabidullin, M. Murugesu, 2018, ACS omega.

Revisiting the active sites at the MoS2/H2O interface via grand-canonical DFT: The role of water dissociation.

S. Steinmann, A. Bonduelle-Skrzypczak, Nawras Abidi, 2020, ACS applied materials & interfaces.

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

C. Corminboeuf, É. Brémond, S. Steinmann, 2014, The Journal of chemical physics.

Towards Understanding Lignin Electrolysis: Electro-Oxidation of a β-O-4 Linkage Model on PtRu Electrodes

P. Vernoux, C. Guillard, S. Gil, 2020 .

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

S. Steinmann, C. Michel, M. Murugesu, 2016 .

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

S. Steinmann, C. Michel, L. Jean‐Gérard, 2020, Molecules.

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

P. Raybaud, S. Steinmann, Amit Sahu, 2020 .

Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study

S. Steinmann, C. Michel, S. Loehlé, 2020, Tribology International.

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

S. Steinmann, C. Michel, D. Walden, 2020, ACS Catalysis.

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction.

C. Corminboeuf, S. Steinmann, 2011, Journal of chemical theory and computation.

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

Clemence Corminboeuf, Stephan N Steinmann, C. Corminboeuf, 2012, Journal of chemical theory and computation.

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.

C. Corminboeuf, I. Ivanović‐Burmazović, Ž. Bugarčić, 2012, Inorganic chemistry.

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

R. Hennig, S. Steinmann, K. Mathew, 2016, The Journal of chemical physics.

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key.

Philippe Sautet, Carine Michel, Stephan N Steinmann, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

A fast charge‐Dependent atom‐pairwise dispersion correction for DFTB3

C. Corminboeuf, Riccardo Petraglia, S. Steinmann, 2015 .

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

Weitao Yang, Stephan N Steinmann, Weitao Yang, 2013, The Journal of chemical physics.

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

P. Sautet, Daniel Curulla, S. Steinmann, 2016 .

Atomistic modeling of electrocatalysis: Are we there yet?

Zhi Wei Seh, Nawras Abidi, Kang Rui Garrick Lim, 2020, WIREs Computational Molecular Science.

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

Xiaobo Li, P. Sautet, T. Maschmeyer, 2018, Chemistry of Materials.

Works Title Shining Light on Carbon Nitrides : Leveraging Temperature To Understand Optical Gap Variations Permalink

Xiaobo Li, P. Sautet, T. Maschmeyer, 2018 .

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

Philippe Sautet, Geun Ho Gu, Dionisios G. Vlachos, 2017 .

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

S. Steinmann, C. Michel, E. Baranova, 2020, The journal of physical chemistry letters.

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

S. Steinmann, A. Bonduelle-Skrzypczak, Nawras Abidi, 2022, International Journal of Hydrogen Energy.

How are Transition States Modelled in Heterogeneous Electrocatalysis?

S. Steinmann, Nawras Abidi, 2022, Current Opinion in Electrochemistry.

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

Marcella Iannuzzi, Philippe Sautet, Paul Fleurat-Lessard, 2018, Journal of Chemical Theory and Computation.

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

P. Sautet, S. Steinmann, C. Michel, 2017 .

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?

P. Sautet, T. Woo, S. Steinmann, 2016 .

Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru

M. Couillard, S. Steinmann, C. Michel, 2020, Electrochimica Acta.

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

S. Steinmann, C. Michel, E. Baranova, 2019, Catalysis Science & Technology.

How are small endohedral silicon clusters stabilized?

C. Corminboeuf, S. Steinmann, F. Avaltroni, 2012, Physical Chemistry, Chemical Physics - PCCP.

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2010 .

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

Weitao Yang, S. Steinmann, Du Zhang, 2013, The Journal of chemical physics.

A ratiometric fluorescence sensor for caffeine.

C. Corminboeuf, S. Steinmann, K. Severin, 2012, Organic & biomolecular chemistry.

DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis

P. Sautet, T. L. Bahers, S. Steinmann, 2016 .

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

P. Sautet, P. Fleurat‐Lessard, S. Steinmann, 2019, The Journal of Physical Chemistry C.

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

P. Sautet, S. Steinmann, 2016 .

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

P. Sautet, T. L. Bahers, S. Steinmann, 2015 .

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

P. Sautet, S. Steinmann, C. Michel, 2015, Physical chemistry chemical physics : PCCP.

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

C. Corminboeuf, S. Steinmann, 2011, The Journal of chemical physics.

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces.

S. Steinmann, Nawras Abidi, 2023, ACS applied materials & interfaces.

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

P. Sautet, S. Steinmann, Ziyang Wei, 2022, The journal of physical chemistry letters.

Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface

S. Steinmann, C. Michel, P. Clabaut, 2021, The Journal of Physical Chemistry C.

Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces.

S. Steinmann, C. Michel, P. Clabaut, 2021, The journal of physical chemistry. B.

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

Marcella Iannuzzi, Rustam Z. Khaliullin, Stephan N Steinmann, 2018, Journal of chemical theory and computation.

Carles Martí, S. Steinmann, C. Michel, 2021, The Journal of chemical physics.

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

P. Sautet, P. Fleurat‐Lessard, S. Steinmann, 2015, Physical chemistry chemical physics : PCCP.

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

Clemence Corminboeuf, Gabriel Merino, Stephan N. Steinmann, 2013, J. Comput. Chem..

Understanding and Minimizing Density Functional Failures Using Dispersion Corrections

S. Steinmann, 2012 .

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

P. Raybaud, S. Steinmann, Amit Sahu, 2020, Crystal Growth & Design.

Autonomous high-throughput computations in catalysis

Z. Seh, S. Steinmann, Angga Hermawan, 2022, Chem Catalysis.

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

P. Raybaud, S. Steinmann, Amit Sahu, 2022, Journal of Catalysis.

A System-Dependent Density-Based Dispersion Correction.

Clemence Corminboeuf, Stephan N Steinmann, C. Corminboeuf, 2010, Journal of chemical theory and computation.

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

C. Corminboeuf, S. Steinmann, Cyril Piemontesi, 2012, Journal of chemical theory and computation.

What does graphitic carbon nitride really look like?

P. Sautet, T. Le Bahers, S. Steinmann, 2021, Physical chemistry chemical physics : PCCP.

Understanding electrified interfaces

Z. Seh, S. Steinmann, 2021, Nature Reviews Materials.

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

P. Sautet, Bo-Qing Xu, S. Steinmann, 2020, Catalysis Science & Technology.

How machine learning can accelerate electrocatalysis discovery and optimization.

Z. Seh, S. Steinmann, Qing Wang, 2022, Materials horizons.

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

P. Sautet, Daniel Curulla, S. Steinmann, 2018 .

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

T. Le Bahers, S. Steinmann, C. Michel, 2020, Physical chemistry chemical physics : PCCP.

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

Stephan N. Steinmann, Carine Michel, Carles Martí, 2021, J. Chem. Inf. Model..

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

Jérôme F Gonthier, C. Corminboeuf, L. Roch, 2012, Chemical communications.

Hierarchically structured microfibers of "single stack" perylene bisimide and quaterthiophene nanowires.

R. Mezzenga, C. Corminboeuf, S. Steinmann, 2013, ACS nano.

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

P. Sautet, S. Steinmann, C. Michel, 2016 .

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

P. Sautet, J. Frenken, S. Steinmann, 2019, The Journal of Physical Chemistry C.

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

P. Sautet, S. Steinmann, Sigismund T A G Melissen, 2019 .

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

C. Nieto‐Draghi, S. Steinmann, C. Michel, 2023, ACS Applied Energy Materials.

Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction

P. Sautet, S. Steinmann, C. Michel, 2018, Electrochimica Acta.

A density dependent dispersion correction.

C. Corminboeuf, S. Steinmann, 2011, Chimia.

How strained are carbomeric-cycloalkanes?

Jérôme F Gonthier, C. Corminboeuf, M. Wodrich, 2010, The journal of physical chemistry. A.

Quantification of "fuzzy" chemical concepts: a computational perspective.

Matthew D. Wodrich, Jérôme F Gonthier, C. Corminboeuf, 2012, Chemical Society reviews.

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

S. Steinmann, A. Manceau, 2023, ACS Earth and Space Chemistry.

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

S. Steinmann, Nawras Abidi, Audrey Bonduelle-Skrzypczak, 2022, Electrochimica Acta.

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

S. Steinmann, C. Michel, Ruben Staub, 2021 .

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

S. Steinmann, C. Michel, Benjamin Schweitzer, 2019, Physical chemistry chemical physics : PCCP.

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

P. Sautet, S. Steinmann, C. Michel, 2015, Physical chemistry chemical physics : PCCP.

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

P. Sautet, P. Fleurat‐Lessard, S. Steinmann, 2018, Journal of chemical theory and computation.

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

S. Steinmann, C. Michel, D. E. Fogg, 2021, ACS catalysis.

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

C. Corminboeuf, É. Brémond, S. Steinmann, 2014, The Journal of chemical physics.

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

C. Corminboeuf, S. Steinmann, Cyril Piemontesi, 2012, Journal of chemical theory and computation.

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

N. Naghavi, S. Steinmann, R. Schwiedernoch, 2023, The Journal of organic chemistry.

How are small endohedral silicon clusters stabilized?

C. Corminboeuf, S. Steinmann, F. Avaltroni, 2012, Physical chemistry chemical physics : PCCP.

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

R. Wischert, S. Steinmann, C. Michel, 2023, The journal of physical chemistry letters.

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

C. Nieto‐Draghi, S. Steinmann, T. de Bruin, 2024, Advanced Functional Materials.

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

M. Stamatakis, P. Sautet, Daniel Curulla, 2017, The Journal of chemical physics.

Gaussian attractive potential for carboxylate/cobalt surface interactions.

S. Steinmann, C. Michel, Xiaojing Wu, 2023, The Journal of chemical physics.

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

S. Steinmann, Agustín Salcedo, Carine Michel, 2024, Corrosion Science.

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

Andreas W. Götz, Philippe Sautet, Paul Fleurat-Lessard, 2017, J. Comput. Chem..