First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110)

Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT

(2017) Adrien J. Göttle et al.   Chemical Science

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

A mechanism for the hole-mediated water photooxidation on TiO2(1 0 1) surfaces

(2016) Cristiana Di Valentin   JOURNAL OF PHYSICS-CONDENSED MATTER

Pathway of Photocatalytic Oxygen Evolution on Aqueous TiO2 Anatase and Insights into the Different Activities of Anatase and Rutile

(2016) Ye-Fei Li et al.   ACS Catalysis

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutileTiO2(110) surface

(2015) Daniel Berger et al.   PHYSICAL REVIEW B

Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2

(2015) Huijuan Sun et al.   ACS Catalysis

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

Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics

(2014) Leandro M. C. Pinto et al.   CHEMPHYSCHEM

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

(2014) Daniel Berger et al.   JOURNAL OF CHEMICAL PHYSICS

Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression

(2014) Thomas Stecher et al.   Journal of Chemical Theory and Computation

Elucidation of Aqueous Solvent-Mediated Hydrogen-Transfer Reactions by ab Initio Molecular Dynamics and Nudged Elastic-Band Studies of NaBH4 Hydrolysis

(2014) Ping Li et al.   Journal of Physical Chemistry C

Modeling the Oxygen Evolution Reaction on Metal Oxides: The Infuence of Unrestricted DFT Calculations

(2014) Rik V. Mom et al.   Journal of Physical Chemistry C

Myths about the Proton. The Nature of H+ in Condensed Media

(2013) Christopher A. Reed   ACCOUNTS OF CHEMICAL RESEARCH

Empirical Valence Bond Simulations of the Chemical Mechanism of ATP to cAMP Conversion by Anthrax Edema Factor

(2013) Letif Mones et al.   BIOCHEMISTRY

Optimization of reorganization energy drives evolution of the designed Kemp eliminase KE07

(2013) A. Labas et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

(2013) Alexey V. Akimov et al.   CHEMICAL REVIEWS

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

(2013) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

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

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis

(2013) Marc T. M. Koper   Chemical Science

Long-lived charge separated states in nanostructured semiconductor photoelectrodes for the production of solar fuels

(2012) Alexander J. Cowan et al.   CHEMICAL SOCIETY REVIEWS

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

(2012) Giuseppe Felice Mangiatordi et al.   Journal of Chemical Theory and Computation

Topologically Invariant Reaction Coordinates for Simulating Multistate Chemical Reactions

(2012) Letif Mones et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Adaptive stochastic methods for sampling driven molecular systems

(2011) Andrew Jones et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility

(2011) Gabriele Raabe et al.   JOURNAL OF CHEMICAL PHYSICS

Activation Energies for the Rate-Limiting Step in Water Photooxidation by Nanostructured α-Fe2O3and TiO2

(2011) Alexander J. Cowan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study

(2010) Salai Cheettu Ammal et al.   JOURNAL OF CHEMICAL PHYSICS

Water Splitting by Nanocrystalline TiO2 in a Complete Photoelectrochemical Cell Exhibits Efficiencies Limited by Charge Recombination

(2010) Alexander J. Cowan et al.   Journal of Physical Chemistry C

The unique nature of H+in water

(2010) Evgenii S. Stoyanov et al.   Chemical Science

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

The Energy Gap as a Universal Reaction Coordinate for the Simulation of Chemical Reactions

(2009) Letif Mones et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Gentle Stochastic Thermostat for Molecular Dynamics

(2009) Ben Leimkuhler et al.   JOURNAL OF STATISTICAL PHYSICS

Model for the electrocatalysis of hydrogen evolution

(2009) E. Santos et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Oxidation and Photo-Oxidation of Water on TiO2 Surface

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

Mechanism of Photocatalytic Water Splitting in TiO2. Reaction of Water with Photoholes, Importance of Charge Carrier Dynamics, and Evidence for Four-Hole Chemistry

(2008) Junwang Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY