| DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra A Manceau, R Brossier, O Mathon, KA Lomachenko, M Retegan, ... Applied Crystallography 57 (4), 2024 | | 2024 |
| Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO MA Ramzan, R Favre, SN Steinmann, T Le Bahers, P Raybaud The Journal of Physical Chemistry C, 2024 | | 2024 |
| Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite R Rullan, P Colinet, Q Desdion, SN Steinmann, T Le Bahers Journal of Computational Chemistry 45 (12), 834-842, 2024 | 2 | 2024 |
| A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries M Bin Jassar, C Michel, S Abada, T De Bruin, S Tant, C Nieto‐Draghi, ... Advanced Functional Materials, 2313188, 2024 | 3 | 2024 |
| Lessons Learned from Semiempirical Methods for the Li-Ion Battery Solid Electrolyte Interphase M Bin Jassar, C Michel, S Abada, T De Bruin, S Tant, C Nieto-Draghi, ... The Journal of Physical Chemistry C 128 (8), 3269-3280, 2024 | 1 | 2024 |
| Electron‐Triggered Imine Coupling: Synthesis and Characterization of Three Redox States (0,–1,–2) of a Ni(N2S2) Complex LP Mangin, YM Albkuri, JS Ovens, S Al Shehimy, L Khrouz, S Steinmann, ... Chemistry–A European Journal 30 (3), e202302714, 2024 | | 2024 |
| Revealing the Incorporation of Cerium in Fluorapatite A Manceau, O Mathon, KA Lomachenko, M Rovezzi, KO Kvashnina, ... ACS Earth and Space Chemistry 8 (1), 119-128, 2023 | 3 | 2023 |
| Electrochemical Potential-Dependent Stability and Activity of MoS3 during the Hydrogen Evolution Reaction N Abidi, A Sahu, P Raybaud, SN Steinmann ACS Catalysis 13 (23), 15290-15300, 2023 | 2 | 2023 |
| Gaussian attractive potential for carboxylate/cobalt surface interactions X Wu, SN Steinmann, C Michel The Journal of Chemical Physics 159 (16), 2023 | | 2023 |
| One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO2 and Dienes R Schwiedernoch, X Niu, H Shu, SN Steinmann, M Wu, N Naghavi The Journal of Organic Chemistry 88 (15), 10403-10411, 2023 | | 2023 |
| A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries M Bin Jassar, C Michel, S Abada, T De Bruin, S Tant, C Nieto-Draghi, ... ACS Applied Energy Materials 6 (13), 6934-6945, 2023 | 3 | 2023 |
| Density Functional Theory Modeling of the Oxidation Mechanism of Tl (I) by Birnessite A Manceau, SN Steinmann ACS Earth and Space Chemistry 7 (7), 1459-1466, 2023 | | 2023 |
| An electrostatically embedded QM/MM scheme for electrified interfaces N Abidi, SN Steinmann ACS Applied Materials & Interfaces 15 (20), 25009-25017, 2023 | 6 | 2023 |
| Toward a realistic surface state of ru in aqueous and gaseous environments MA Ramzan, R Wischert, SN Steinmann, C Michel The Journal of Physical Chemistry Letters 14 (18), 4241-4246, 2023 | 4 | 2023 |
| Potential and support-dependent hydrogen evolution reaction activation energies on sulfur vacancies of MoS2 from GC-DFT N Abidi, A Bonduelle-Skrzypczak, SN Steinmann International Journal of Hydrogen Energy 48 (23), 8478-8488, 2023 | 11 | 2023 |
| How to dope the basal plane of 2H-MoS2 to boost the hydrogen evolution reaction? N Abidi, A Bonduelle-Skrzypczak, SN Steinmann Electrochimica Acta 439, 141653, 2023 | 7 | 2023 |
| How machine learning can accelerate electrocatalysis discovery and optimization SN Steinmann, Q Wang, ZW Seh Materials Horizons 10 (2), 393-406, 2023 | 40 | 2023 |
| Beyond single-crystal surfaces: The GAL21 water/metal force field P Clabaut, M Beisert, C Michel, SN Steinmann The Journal of Chemical Physics 157 (19), 194705, 2022 | 4 | 2022 |
| Density functional theory modeling of the oxidation mechanism of Co (II) by birnessite A Manceau, SN Steinmann ACS Earth and Space Chemistry 6 (8), 2063-2075, 2022 | 8 | 2022 |
| Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory Z Wei, F Goltl, SN Steinmann, P Sautet The journal of physical chemistry letters 13 (26), 6079-6084, 2022 | 11 | 2022 |
Carine MICHELUniv Lyon, Ecole Normale Supérieure de Lyon, CNRS, Université Lyon 1, Laboratoire de Chimie UMR在 ens-lyon.fr 的电子邮件经过验证
