How to Gain Atomistic Insights on Reactions at the Water/Solid Interface? von Steinmann, Stephan N., Michel, Carine

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Implicit self-consistent electrolyte model in plane-wave density-functional theory von Mathew, Kiran, Kolluru, V. S. Chaitanya, Mula, Srinidhi, Steinmann, Stephan N., Hennig, Richard G.

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A generalized-gradient approximation exchange hole model for dispersion coefficients von Steinmann, Stephan N., Corminboeuf, Clemence

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Atomistic modeling of electrocatalysis: Are we there yet? von Abidi, Nawras, Lim, Kang Rui Garrick, Seh, Zhi Wei, Steinmann, Stephan N.

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Molecular adsorption at Pt(111). How accurate are DFT functionals? von Gautier, Sarah, Steinmann, Stephan N, Michel, Carine, Fleurat-Lessard, Paul, Sautet, Philippe

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Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment von Steinmann, Stephan N, Sautet, Philippe

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Comprehensive Benchmarking of a Density-Dependent Dispersion Correction von Steinmann, Stephan N, Corminboeuf, Clemence

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How to dope the basal plane of 2H-MoS2 to boost the hydrogen evolution reaction? von Abidi, Nawras, Bonduelle-Skrzypczak, Audrey, Steinmann, Stephan N.

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Gaussian attractive potential for carboxylate/cobalt surface interactions von Wu, Xiaojing, Steinmann, Stephan N., Michel, Carine

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An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces von Abidi, Nawras, Steinmann, Stephan N.

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Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models von Steinmann, Stephan N, Sautet, Philippe, Michel, Carine

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Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis von Handoko, Albertus D, Steinmann, Stephan N, Seh, Zhi Wei

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Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface von Rey, Jérôme, Clabaut, Paul, Réocreux, Romain, Steinmann, Stephan N, Michel, Carine

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Genesis of MoS2 from model-Mo-oxide precursors supported on γ-alumina von Sahu, Amit, Steinmann, Stephan N., Raybaud, Pascal

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One-Step Electrocatalytic Approach Applied to the Synthesis of β‑Propiolactones from CO2 and Dienes von Schwiedernoch, Renate, Niu, Xiaofeng, Shu, Haosheng, Steinmann, Stephan N., Wu, Mengjia, Naghavi, Negar

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One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO 2 and Dienes von Schwiedernoch, Renate, Niu, Xiaofeng, Shu, Haosheng, Steinmann, Stephan N, Wu, Mengjia, Naghavi, Negar

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How Stable Are 2H-MoS2 Edges under Hydrogen Evolution Reaction Conditions? von Abidi, Nawras, Bonduelle-Skrzypczak, Audrey, Steinmann, Stephan N

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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interface von Schweitzer, Benjamin, Steinmann, Stephan N, Michel, Carine

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Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective von Melissen, Sigismund, Le Bahers, Tangui, Steinmann, Stephan N, Sautet, Philippe

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Water adlayers on noble metal surfaces: Insights from energy decomposition analysis von Clabaut, Paul, Staub, Ruben, Galiana, Joachim, Antonetti, Elise, Steinmann, Stephan N.

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