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Density Functional Theory Modeling of the Oxidation Mechanism of Tl(I) by Birnessite
Alain Manceau
,
Stephan N. Steinmann
Journal articles
hal-04177891v1
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Potential and support-dependent hydrogen evolution reaction activation energies on sulfur vacancies of MoS2 from GC-DFT
Nawras Abidi
,
Audrey Bonduelle-Skrzypczak
,
Stephan N. Steinmann
Journal articles
hal-04177917v1
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An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces
Nawras Abidi
,
Stephan N. Steinmann
Journal articles
hal-04177924v1
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A one-step electro-catalytic approach applied to the synthesis of -propiolactones from CO2 and olefins
Renate Schwiedernoch
,
Xiaofeng Niu
,
Haosheng Shu
,
Stephan N. Steinmann
,
Mengjia Wu
Journal articles
hal-04177921v1
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A Joint DFT-kMC Study to Model Ethylene Carbonate Decomposition Reactions : SEI Formation, Growth, and Capacity Loss During Calendar aging of Li-Metal Batteries
Mohammed Bin Jassar
,
Carine Michel
,
Sara Abada
,
Theodorus de Bruin
,
Sylvain Tant
Journal articles
hal-04172957v1
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Electron‐Triggered Imine Coupling: Synthesis and Characterization of Three Redox States (0,–1,–2) of a Ni(N 2 S 2 ) Complex
Loïc Mangin
,
Yahya Albkuri
,
Jeffrey Ovens
,
Shaymaa Al Shehimy
,
Lhoussain Khrouz
Journal articles
hal-04309138v1
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How machine learning can accelerate electrocatalysis discovery and optimization
Stephan N. Steinmann
,
Qing Wang
,
Zhi Wei Seh
Journal articles
hal-04177923v1
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Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments
Muhammad Akif Ramzan
,
Raphaël Wischert
,
Stephan N. Steinmann
,
Carine Michel
Journal articles
hal-04177918v1
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How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?
Stephan Steinmann
,
Carine Michel
Journal articles
hal-03758025v1
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In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle
Rika Tandiana
,
Cécile Sicard-Roselli
,
Nguyen-Thi Van-Oanh
,
Stephan Steinmann
,
Carine Clavaguéra
Journal articles
hal-04055161v1
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Genesis of MoS2 from Model-Mo-Oxide Precursors Supported on γ-Alumina
Amit Sahu
,
Stephan Steinmann
,
Pascal Raybaud
Journal articles
hal-03650986v1
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Density Functional Theory Modeling of the Oxidation Mechanism of Co(II) by Birnessite
Alain Manceau
,
Stephan N Steinmann
Journal articles
hal-03757749v1
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Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory
Ziyang Wei
,
Florian Göltl
,
Stephan N. Steinmann
,
Philippe Sautet
Journal articles
hal-03826377v1
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Autonomous High-Throughput Computations in Catalysis
Stephan N. Steinmann
,
Angga Hermawan
,
Mohammed Bin Jassar
,
Zhi Wei Seh
Journal articles
hal-03826329v1
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How are transition states modeled in heterogeneous electrocatalysis?
Nawras Abidi
,
Stephan N. Steinmann
Journal articles
hal-03826321v1
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Beyond single-crystal surfaces: The GAL21 water/metal force field
Paul Clabaut
,
Matthieu Beisert
,
Carine Michel
,
Stephan N. Steinmann
Journal articles
hal-04177926v1
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Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface
Jérôme Rey
,
Paul Clabaut
,
Romain Réocreux
,
Stephan Steinmann
,
Carine Michel
Journal articles
hal-03758029v1
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Efficient recursive least squares solver for rank-deficient matrices
Ruben Staub
,
Stephan N. Steinmann
Journal articles
hal-03254881v1
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Nature of High- and Low-Affinity Metal Surface Sites on Birnessite Nanosheets
Alain Manceau
,
Stephan Steinmann
Journal articles
hal-03144115v1
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Same ligand, three first-row metals: comparing M-amido bifunctional reactivity (Mn, Fe, Co)
Matthew R Elsby
,
Scott y H Kim
,
Stephan N. Steinmann
,
R Tom Baker
Journal articles
hal-03826428v1
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How Stable Are 2H-MoS 2 Edges under Hydrogen Evolution Reaction Conditions?
Nawras Abidi
,
Audrey Bonduelle-Skrzypczak
,
Stephan N. Steinmann
Journal articles
hal-03424489v1
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Understanding electrified interfaces
Stephan N. Steinmann
,
Zhi Wei Seh
Journal articles
hal-03424274v1
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DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Carles Martí
,
Sarah Blanck
,
Ruben Staub
,
Sophie Loehlé
,
Carine Michel
Journal articles
hal-03377107v1
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What does graphitic carbon nitride really look like?
Sigismund Melissen
,
Tangui Le Bahers
,
Philippe Sautet
,
Stephan Steinmann
Journal articles
hal-03175977v1
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(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state
Sarah Blanck
,
Carles Martì
,
Sophie Loehlé
,
Stephan N. Steinmann
,
Carine Michel
Journal articles
hal-03254858v1
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The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations
Christian O Blanco
,
Joshua Sims
,
Daniel L Nascimento
,
Alexandre y Goudreault
,
Stephan N. Steinmann
Journal articles
hal-03254845v1
|
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Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces
Jérôme Rey
,
Sarah Blanck
,
Paul Clabaut
,
Sophie Loehlé
,
Stephan N. Steinmann
Journal articles
hal-03424499v1
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Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation
Kamila Kaźmierczak
,
Paul Clabaut
,
Ruben Staub
,
N. Perret
,
Stephan N. Steinmann
Journal articles
hal-03271982v1
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Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−
Charles Guérin
,
Zhan Zhang
,
Ludivine Jean-Gérard
,
Stephan N. Steinmann
,
Carine Michel
Journal articles
hal-03372936v1
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Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions
Rui Shang
,
Stephan N. Steinmann
,
Bo-Qing Xu
,
Philippe Sautet
Journal articles
hal-02917724v1
|
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Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study
Sarah Blanck
,
Sophie Loehle
,
Stephan N. Steinmann
,
Carine Michel
Journal articles
hal-02917727v1
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Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution
Yuan Fang
,
Song-Yuan Ding
,
Meng Zhang
,
Stephan N. Steinmann
,
Ren Hu
Journal articles
hal-02917730v1
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Towards Understanding Lignin Electrolysis: Electro-Oxidation of a β -O-4 Linkage Model on PtRu Electrodes
K. Beliaeva
,
M. Elsheref
,
D. Walden
,
F. Dappozze
,
A. Nieto-Marquez
Journal articles
hal-02989635v1
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The Mode of Incorporation of As(-I) and Se(-I) in Natural Pyrite Revisited
Alain Manceau
,
Margarita Merkulova
,
Olivier Mathon
,
Pieter Glatzel
,
Magdalena Murdzek
Journal articles
hal-03144119v1
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Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis
Paul Clabaut
,
Ruben Staub
,
Joachim Galiana
,
Elise Antonetti
,
Stephan N. Steinmann
Journal articles
hal-02989572v1
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Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation
Christopher Panaritis
,
Yasmine M Hajar
,
Laureline Treps
,
Carine Michel
,
Elena A Baranova
Journal articles
hal-02989601v1
|
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Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media
Alexandre y Goudreault
,
Daniel M Walden
,
Daniel L Nascimento
,
Adrian G Botti
,
Stephan N. Steinmann
Journal articles
hal-02917707v1
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Parameter-free coordination numbers for solutions and interfaces
Ruben Staub
,
Stephan N. Steinmann
Journal articles
hal-02917716v1
|
|
The mode of incorporation of As(-I) and Se(-I) in natural pyrite revisited
Alain Manceau
,
Margarita Merkulova
,
Olivier Mathon
,
Pieter Glatzel
,
Magdalena Murdzek
Journal articles
hal-02465448v1
|
|
Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
Paul Clabaut
,
Paul Fleurat-Lessard
,
Carine Michel
,
Stephan N. Steinmann
Journal articles
hal-03424265v1
|
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Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru
Christopher Panaritis
,
Carine Michel
,
Martin Couillard
,
Elena Baranova
,
Stephan N. Steinmann
Journal articles
hal-02917734v1
|
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Atomistic modeling of electrocatalysis: Are we there yet?
Nawras Abidi
,
Kang Rui Garrick Lim
,
Zhi Wei Seh
,
Stephan Steinmann
Journal articles
hal-02989542v1
|
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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
Paul Clabaut
,
Benjamin Schweitzer
,
Andreas W. Götz
,
Carine Michel
,
Stephan N. Steinmann
Journal articles
hal-02998070v1
|
|
Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS 3 Polymorphs
Amit Sahu
,
Stephan Steinmann
,
Pascal Raybaud
Journal articles
hal-03120168v1
|
|
Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization
Curutchet Antton
,
Pauline Colinet
,
Carine Michel
,
Stephan N. Steinmann
,
Tangui Le Bahers
Journal articles
hal-02519600v1
|
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Revisiting the Active Sites at the MoS 2 /H 2 O Interface via Grand-Canonical DFT: The Role of Water Dissociation
Nawras Abidi
,
Audrey Bonduelle-Skrzypczak
,
Stephan N. Steinmann
Journal articles
hal-02917736v1
|
|
Theory and experiments join forces to characterize the electrocatalytic interface
Stephan N. Steinmann
,
Zi-Yang Wei
,
Philippe Sautet
Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (16), pp.7611-7613. ⟨10.1073/pnas.1903412116⟩
Journal articles
hal-02125531v1
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C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water
Indira Thapa
,
Spyridon Ntais
,
Roxanne Clément
,
Elena Baranova
,
Qingyi Gu
Journal articles
hal-01889479v1
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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt(111) interface
Benjamin Schweitzer
,
Stephan N. Steinmann
,
Carine Michel
Journal articles
hal-02077898v1
|
|
Correction: Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis
Albertus Handoko
,
Stephan N. Steinmann
,
Fengxia Wei
,
Zhi Wei Seh
Journal articles
hal-02989608v1
|
|
The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au(111) from Vacuum to 1 bar
Rik V Mom
,
Sigismund Melissen
,
Philippe Sautet
,
Joost J.W.M. Frenken
,
Stephan N. Steinmann
Journal articles
hal-02125523v1
|
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Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
Romain Réocreux
,
Carine Michel
,
Paul Fleurat-Lessard
,
Philippe Sautet
,
Stephan N. Steinmann
Journal articles
hal-02359361v1
|
|
Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide
Yasmine M Hajar
,
Laureline Treps
,
Carine Michel
,
Elena Baranova
,
Stephan N. Steinmann
Journal articles
hal-02359246v1
|
|
Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis
Albertus D Handoko
,
Stephan N. Steinmann
,
Zhi Wei Seh
Journal articles
hal-02125540v1
|
|
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Kiran Mathew
,
V. S. Chaitanya Kolluru
,
Srinidhi Mula
,
Stephan N. Steinmann
,
Richard G Hennig
Journal articles
hal-02917714v1
|
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Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction
Evans Monyoncho
,
Stephan N. Steinmann
,
Philippe Sautet
,
Elena Baranova
,
Carine Michel
Journal articles
hal-01817186v1
|
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Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations
Emanuele Vignola
,
Stephan N. Steinmann
,
Katell Le Mapihan
,
Bart Vandegehuchte
,
Daniel Curulla
Journal articles
hal-01889525v1
|
|
Force Field for Water over Pt(111): Development, Assessment, and Comparison
Stephan N. Steinmann
,
Rodrigo Ferreira de Morais
,
Andreas W. Götz
,
Paul Fleurat-Lessard
,
Marcella Iannuzzi
Journal articles
hal-01817174v1
|
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Tetrazine-Based Ligand Transformation Driving Metal–Metal Bond and Mixed-Valence Hg I /Hg II
Maykon Lemes
,
Hilarie Stein
,
Bulat Gabidullin
,
Stephan N. Steinmann
,
Muralee Murugesu
Journal articles
hal-01896100v1
|
|
Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions
Ruben Staub
,
Marcella Iannuzzi
,
Rustam Khaliullin
,
Stephan N. Steinmann
Journal articles
hal-02077899v1
|
|
Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium
Emanuele Vignola
,
Stephan N. Steinmann
,
Ahmad Al Farra
,
Bart Vandegehuchte
,
Daniel Curulla
Journal articles
hal-01889506v1
|
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Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations
Xiaobo Li
,
Sigismund Melissen
,
Tangui Le Bahers
,
Philippe Sautet
,
Anthony Masters
Journal articles
hal-01889570v1
|
|
Key role of anionic doping for H2 production from formic acid on Pd(111)
Pei Wang
,
Stephan N. Steinmann
,
Gang Fu
,
Carine Michel
,
Philippe Sautet
Journal articles
hal-01641024v1
|
|
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)
Geun Ho Gu
,
Benjamin Schweitzer
,
Carine Michel
,
Stephan N. Steinmann
,
Philippe Sautet
Journal articles
hal-01641026v1
|
|
Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures
Stephan N. Steinmann
,
Sigismund Teunis Alexander George Melissen
,
Tangui Le Bahers
,
Philippe Sautet
Journal articles
hal-01531570v1
|
|
A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers
Emanuele Vignola
,
Stephan N. Steinmann
,
Bart D. Vandegehuchte
,
Daniel Curulla
,
Michail Stamatakis
Journal articles
hal-01644325v1
|
|
Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”
Stephan N. Steinmann
,
Paul Fleurat-Lessard
,
Andreas W. Götz
,
Carine Michel
,
Rodrigo Ferreira de Morais
Journal articles
hal-01561684v1
|
|
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?
Evans A. Monyoncho
,
Stephan N. Steinmann
,
Carine Michel
,
Elena A. Baranova
,
Tom K. Woo
Journal articles
hal-01343876v1
|
|
Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment
Stephan N. Steinmann
,
Philippe Sautet
Journal articles
hal-01644327v1
|
|
C2H2 -Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling
Emanuele Vignola
,
Stephan N. Steinmann
,
Bart D. Vandegehuchte
,
Daniel Curulla
,
Philippe Sautet
Journal articles
hal-01644330v1
|
|
Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts
Stephan N. Steinmann
,
Carine Michel
,
Renate Schwiedernoch
,
Mengjia Wu
,
Philippe Sautet
Journal articles
hal-01343872v1
|
|
Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models
Stephan N. Steinmann
,
Philippe Sautet
,
Carine Michel
Journal articles
hal-01641051v1
|
|
Calculs et chimie verte Vers de meilleures simulations pour de meilleurs catalyseurs
Stephan N. Steinmann
,
Carine Michel
L'Actualité Chimique, 2016, 413, pp.35-40
Journal articles
hal-01644338v1
|
|
DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis
Sigismund Teunis Alexander George Melissen
,
Stephan N. Steinmann
,
Tangui Le Bahers
,
Philippe Sautet
Journal articles
hal-01531568v1
|
|
Study of a novel hepta-coordinated FeIII bimetallic complex with an unusual 1,2,4,5-tetrazine-ring opening
Maykon A. Lemes
,
Amélie Pialat
,
Stephan N. Steinmann
,
Ilia Korobkov
,
Carine Michel
Journal articles
hal-01392927v1
|
|
Molecular adsorption at Pt(111). How accurate are DFT functionals?
Sarah Gautier
,
Stephan N. Steinmann
,
Carine Michel
,
Paul Fleurat-Lessard
,
Philippe Sautet
Journal articles
hal-01230745v1
|
|
Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key
Stephan Steinmann
,
Carine Michel
,
Renate Schwiedernoch
,
Jean-Sébastien Filhol
,
Philippe Sautet
Journal articles
hal-01195609v1
|
|
Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective
Sigismund Melissen
,
Tangui Le Bahers
,
Stephan N. Steinmann
,
Philippe Sautet
Journal articles
hal-01241527v1
|
|
A fast charge-Dependent atom-pairwise dispersion correction for DFTB3
Riccardo Petraglia
,
Stephan N. Steinmann
,
Clemence Corminboeuf
International Journal of Quantum Chemistry, 2015, 115 (18), pp.1265 - 1272. ⟨10.1002/qua.24887⟩
Journal articles
hal-01684596v1
|
|
Impact of Electrode Potential and Solvent on the Electroreduction of CO2: A Comparison of Theoretical Approaches
Stephan N. Steinmann
,
Carine Michel
,
Renate Schwiedernoch
,
Philippe Sautet
Journal articles
hal-01230740v1
|