Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

(2021) Anand M. Verma et al.   Frontiers in Energy Research

Nonadiabatic Molecular Dynamics at Metal Surfaces

(2020) Wenjie Dou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method

(2020) Fabijan Pavošević et al.   CHEMICAL REVIEWS

The electrochemical interface in first-principles calculations

(2020) Kathleen Schwarz et al.   SURFACE SCIENCE REPORTS

Turning chemistry into information for heterogeneous catalysis

(2020) Sergio Pablo‐García et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory

(2020) Guillaume Jeanmairet et al.   Journal of Chemical Theory and Computation

The role of adsorbed hydroxide in hydrogen evolution reaction kinetics on modified platinum

(2020) Ian T. McCrum et al.   Nature Energy

Electrosorption at metal surfaces from first principles

(2020) Nicolas G. Hörmann et al.   npj Computational Materials

Theory of Electrochemical Proton-Coupled Electron Transfer in Diabatic Vibronic Representation: Application to Proton Discharge on Metal Electrodes in Alkaline Solution

(2020) Yan-Choi Lam et al.   Journal of Physical Chemistry C

A few basic concepts in electrochemical carbon dioxide reduction

(2020) Karen Chan   Nature Communications

“Beyond Adsorption” Descriptors in Hydrogen Electrocatalysis

(2020) Luis Rebollar et al.   ACS Catalysis

Chemistry and Quantum Mechanics in 2019 – Give us Insight and Numbers

(2019) Frank Neese et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments

(2019) Donald G. Truhlar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theory of Proton Discharge on Metal Electrodes: Electronically Adiabatic Model

(2019) Yan-Choi Lam et al.   Journal of Physical Chemistry C

Quantitative Understanding of the Sluggish Kinetics of Hydrogen Reactions in Alkaline Media Based on a Microscopic Hamiltonian Model for the Volmer Step

(2019) Jun Huang et al.   Journal of Physical Chemistry C

Kinetics of Proton Discharge on Metal Electrodes: Effects of Vibrational Nonadiabaticity and Solvent Dynamics

(2019) Yan-Choi Lam et al.   Journal of Physical Chemistry Letters

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution

(2019) Per Lindgren et al.   ACS Catalysis

The Pre-exponential Factor in Electrochemistry

(2018) Zheng-Da He et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

(2018) Ambarish Kulkarni et al.   CHEMICAL REVIEWS

Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries

(2018) Haesun Park et al.   CHEMISTRY OF MATERIALS

Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces

(2018) Georg Kastlunger et al.   Journal of Physical Chemistry C

Continuum embeddings in condensed-matter simulations

(2018) Oliviero Andreussi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A Critical Review on Hydrogen Evolution Electrocatalysis: Re-exploring the Volcano-relationship

(2016) Aleksandar R. Zeradjanin et al.   ELECTROANALYSIS

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

(2016) Marko Melander et al.   Journal of Chemical Theory and Computation

Biochemistry and Theory of Proton-Coupled Electron Transfer

(2014) Agostino Migliore et al.   CHEMICAL REVIEWS

Proton-coupled electron transfer: classification scheme and guide to theoretical methods

(2012) Sharon Hammes-Schiffer   Energy & Environmental Science

Theory of electrocatalysis: hydrogen evolution and more

(2012) E. Santos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER