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

ACS catalysis, 2017-03, Vol.7 (3), p.1955-1959

2017

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How machine learning can accelerate electrocatalysis discovery and optimization

Materials horizons, 2023-02, Vol.1 (2), p.393-46

2023

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

Journal of chemical theory and computation, 2012-05, Vol.8 (5), p.1629-1640

2012

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

ACS catalysis, 2018-03, Vol.8 (3), p.1662-1671

2018

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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6539-6549

2020

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Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution

Journal of the American Chemical Society, 2020-05, Vol.142 (20), p.9439-9446

2020

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

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3386-3396

2021

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

Catalysis science & technology, 2020-01, Vol.1 (4), p.16-114

2020

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

ACS catalysis, 2021-01, Vol.11 (2), p.893-899

2021

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

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.3238-3251

2018

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

Chemistry of materials, 2018-07, Vol.30 (13), p.4253-4262

2018

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Hierarchically Structured Microfibers of “Single Stack” Perylene Bisimide and Quaterthiophene Nanowires

ACS nano, 2013-10, Vol.7 (10), p.8498-8508

2013

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

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4305-4316

2012

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

ACS catalysis, 2020-03, Vol.10 (6), p.3838-3843

2020

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

International journal of quantum chemistry, 2015-09, Vol.115 (18), p.1265-1272

2015

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

A generalized-gradient approximation exchange hole model for dispersion coefficients

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

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

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

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

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

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

How machine learning can accelerate electrocatalysis discovery and optimization

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

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

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution

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

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

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

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

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

Hierarchically Structured Microfibers of “Single Stack” Perylene Bisimide and Quaterthiophene Nanowires

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

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

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

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

Gaussian attractive potential for carboxylate/cobalt surface interactions

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

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