Proton-Coupled Defects Impact O–H Bond Dissociation Free Energies on Metal Oxide Surfaces

Nanoparticle O–H Bond Dissociation Free Energies from Equilibrium Measurements of Cerium Oxide Colloids

(2021) Rishi G. Agarwal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Free Energies of Proton-Coupled Electron Transfer Reagents and Their Applications

(2021) Rishi G. Agarwal et al.   CHEMICAL REVIEWS

Theoretical insights into the surface physics and chemistry of redox-active oxides

(2020) Roger Rousseau et al.   Nature Reviews Materials

Efficient Method for Modeling Polarons Using Electronic Structure Methods

(2020) Thang Duc Pham et al.   Journal of Chemical Theory and Computation

Thermodynamic Investigation of Proton-Electron Interplay on Pourbaix Diagram at the TiO2/Electrolyte Interface

(2020) Jieqiong Li et al.   Journal of Physical Chemistry C

Oxidation of Ammonia with Molecular Complexes

(2020) Peter L. Dunn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interfacial Field-Driven Proton-Coupled Electron Transfer at Graphite-Conjugated Organic Acids

(2020) Robert E. Warburton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvent-Aware Interfaces in Continuum Solvation

(2019) Oliviero Andreussi et al.   Journal of Chemical Theory and Computation

Graphite-Conjugated Acids Reveal a Molecular Framework for Proton-Coupled Electron Transfer at Electrode Surfaces

(2019) Megan N. Jackson et al.   ACS Central Science

A Long‐Cycle‐Life Lithium–CO 2 Battery with Carbon Neutrality

(2019) Alireza Ahmadiparidari et al.   ADVANCED MATERIALS

Hydrogen on Cobalt Phosphide

(2019) Murielle F. Delley et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemically Determined O–H Bond Dissociation Free Energies of NiO Electrodes Predict Proton-Coupled Electron Transfer Reactivity

(2019) Catherine F. Wise et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Control of Heterogeneous Electrocatalysis through Graphite Conjugation

(2019) Megan N. Jackson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

(2019) Nicolas G. Hörmann et al.   npj Computational Materials

First-Principles Modeling of Polaron Formation in TiO2 Polymorphs

(2018) A. R. Elmaslmane et al.   Journal of Chemical Theory and Computation

Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101)

(2018) Immad M. Nadeem et al.   Journal of Physical Chemistry Letters

New Class of Electrocatalysts Based on 2D Transition Metal Dichalcogenides in Ionic Liquid

(2018) Leily Majidi et al.   ADVANCED MATERIALS

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ammonia Oxidation by Abstraction of Three Hydrogen Atoms from a Mo–NH3 Complex

(2017) Papri Bhattacharya et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen Treatment as a Detergent of Electronic Trap States in Lead Chalcogenide Nanoparticles

(2016) Márton Vörös et al.   CHEMISTRY OF MATERIALS

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces

(2016) Sencer Selcuk et al.   NATURE MATERIALS

Predicting the reactivity of hydride donors in water: thermodynamic constants for hydrogen

(2015) Samantha J. Connelly et al.   DALTON TRANSACTIONS

Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends

(2015) Jakob Kibsgaard et al.   Energy & Environmental Science

Hydrogen Dissociative Adsorption on Lanthana: Polaron Formation and the Role of Acid–Base Interactions

(2015) Steeve Chrétien et al.   Journal of Physical Chemistry C

Photoelectron Spectroscopy Study of Stoichiometric and Reduced Anatase TiO2(101) Surfaces: The Effect of Subsurface Defects on Water Adsorption at Near-Ambient Pressures

(2015) Mark J. Jackman et al.   Journal of Physical Chemistry C

Proton-Coupled Electron Transfer: Moving Together and Charging Forward

(2015) Sharon Hammes-Schiffer   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Standard electrode potentials involving radicals in aqueous solution: inorganic radicals (IUPAC Technical Report)

(2015) David A. Armstrong et al.   PURE AND APPLIED CHEMISTRY

Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

(2014) Jun Cheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model

(2014) Soumya Ghosh et al.   Journal of Chemical Theory and Computation

Calculation of Electrochemical Reorganization Energies for Redox Molecules at Self-Assembled Monolayer Modified Electrodes

(2014) Soumya Ghosh et al.   Journal of Physical Chemistry Letters

Electron–Hole Recombination Time at TiO2 Single-Crystal Surfaces: Influence of Surface Band Bending

(2014) Kenichi Ozawa et al.   Journal of Physical Chemistry Letters

Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles

(2014) Jing Zhang et al.   NANO LETTERS

Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

(2013) Joachim Paier et al.   CHEMICAL REVIEWS

Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase

(2013) Jia Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)

(2012) Jun Cheng et al.   ChemCatChem

Using combinations of oxidants and bases as PCET reactants: thermochemical and practical considerations

(2012) Christopher R. Waidmann et al.   Energy & Environmental Science

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Progress in Heterogeneous Photocatalysis: From Classical Radical Chemistry to Engineering Nanomaterials and Solar Reactors

(2012) Wey Yang Teoh et al.   Journal of Physical Chemistry Letters

Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles

(2012) Jing Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mixed Dissociative and Molecular Water Adsorption on Anatase TiO2(101)

(2011) L. E. Walle et al.   Journal of Physical Chemistry C

Bulk and Surface Polarons in Photoexcited Anatase TiO2

(2011) Cristiana Di Valentin et al.   Journal of Physical Chemistry Letters

Update 1 of: Electrochemical Approach to the Mechanistic Study of Proton-Coupled Electron Transfer

(2010) Cyrille Costentin et al.   CHEMICAL REVIEWS

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications

(2010) Jeffrey J. Warren et al.   CHEMICAL REVIEWS

Defining the Role of Excess Electrons in the Surface Chemistry of TiO2

(2010) N. Aaron Deskins et al.   Journal of Physical Chemistry C

Understanding the Exceptional Hydrogen-Atom Donor Characteristics of Water in TiIII-Mediated Free-Radical Chemistry

(2010) Miguel Paradas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of Proton-Coupled Electron Transfer in Energy Conversion Processes

(2009) Sharon Hammes-Schiffer   ACCOUNTS OF CHEMICAL RESEARCH

Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory

(2009) N. Aaron Deskins et al.   Journal of Physical Chemistry C

Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)

(2009) N. Aaron Deskins et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry†

(2008) Sharon Hammes-Schiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C