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

ACS catalysis, 2022-06, Vol.12 (11), p.6294-6301

2022

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

The Journal of chemical physics, 2019-12, Vol.151 (23), p.234101-234101

2019

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A generalized-gradient approximation exchange hole model for dispersion coefficients

The Journal of chemical physics, 2011-01, Vol.134 (4), p.044117-044117-5

2011

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Atomistic modeling of electrocatalysis: Are we there yet?

Wiley interdisciplinary reviews. Computational molecular science, 2021-05, Vol.11 (3), p.e1499-n/a

2021

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

Journal of physical chemistry. C, 2016-03, Vol.120 (10), p.5619-5623

2016

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

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (43), p.28921-28930

2015

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Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3567-3577

2011

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

Electrochimica acta, 2023-01, Vol.439, p.141653, Article 141653

2023

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Gaussian attractive potential for carboxylate/cobalt surface interactions

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

ACS applied materials & interfaces, 2023-05, Vol.15 (20), p.25009-25017

2023

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

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (46), p.31850-31861

2016

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

Nanoscale horizons, 2019-01, Vol.4 (4), p.89-827

2019

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Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface

Journal of physical chemistry. C, 2022-05, Vol.126 (17), p.7446-7455

2022

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

Journal of catalysis, 2022-04, Vol.408, p.303-315

2022

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

Journal of organic chemistry, 2023-08, Vol.88 (15), p.10403-10411

2023

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One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO 2 and Dienes

Journal of organic chemistry, 2023-07, Vol.88 (15), p.10403-10411

2023

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

Journal of physical chemistry. C, 2021-08, Vol.125 (31), p.17058-17067

2021

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

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (10), p.5368-5377

2019

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

Journal of physical chemistry. C, 2015-11, Vol.119 (45), p.25188-25196

2015

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

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054703-054703

2020

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A System-Dependent Density-Based Dispersion Correction

Journal of chemical theory and computation, 2010-07, Vol.6 (7), p.1990-2001

2010

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Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

ACS applied materials & interfaces, 2020-07, Vol.12 (28), p.31401-31410

2020

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Layer-Dependent Electrocatalysis of MoS2 for Hydrogen Evolution

Nano letters, 2014-02, Vol.14 (2), p.553-558

2014

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Parameter-free coordination numbers for solutions and interfaces

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024124-024124

2020

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How do electron localization functions describe π-electron delocalization?

Physical chemistry chemical physics : PCCP, 2011-12, Vol.13 (46), p.20584-20592

2011

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

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

A generalized-gradient approximation exchange hole model for dispersion coefficients

Atomistic modeling of electrocatalysis: Are we there yet?

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

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

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

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

Gaussian attractive potential for carboxylate/cobalt surface interactions

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

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

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

Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface

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

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

One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO 2 and Dienes

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

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

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

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

A System-Dependent Density-Based Dispersion Correction

Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

Layer-Dependent Electrocatalysis of MoS2 for Hydrogen Evolution

Parameter-free coordination numbers for solutions and interfaces

How do electron localization functions describe π-electron delocalization?

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