Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction

A Universal Approach To Determine the Free Energy Diagram of an Electrocatalytic Reaction

(2018) Kai S. Exner et al.   ACS Catalysis

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

(2017) Nico Holmberg et al.   Journal of Chemical Theory and Computation

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory

(2017) Adam Grofe et al.   Journal of Chemical Theory and Computation

Adsorption of CO on Low-Energy, Low-Symmetry Pt Nanoparticles: Energy Decomposition Analysis and Prediction via Machine-Learning Models

(2017) Raymond Gasper et al.   Journal of Physical Chemistry C

Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm

(2017) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry Letters

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Metal-free carbonaceous electrocatalysts and photocatalysts for water splitting

(2016) You Xu et al.   CHEMICAL SOCIETY REVIEWS

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

(2016) Karen Chan et al.   Journal of Physical Chemistry Letters

The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)

(2016) Sung Sakong et al.   ACS Catalysis

Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions

(2015) Jochen Blumberger   CHEMICAL REVIEWS

Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions

(2015) Yan Jiao et al.   CHEMICAL SOCIETY REVIEWS

Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes

(2015) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Theoretical Insight into the Hydrogen Evolution Activity of Open-Ended Carbon Nanotubes

(2015) Nico Holmberg et al.   Journal of Physical Chemistry Letters

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron–Proton Transfer

(2015) Aparna Karippara Harshan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide

(2015) Craig P. Plaisance et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advancing the Electrochemistry of the Hydrogen-Evolution Reaction through Combining Experiment and Theory

(2014) Yao Zheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Biochemistry and Theory of Proton-Coupled Electron Transfer

(2014) Agostino Migliore et al.   CHEMICAL REVIEWS

Analytic energy gradients for constrained DFT-configuration interaction

(2014) Benjamin Kaduk et al.   JOURNAL OF CHEMICAL PHYSICS

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase

(2014) Alexander V. Soudackov et al.   Journal of Physical Chemistry Letters

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

(2013) Alex Willand et al.   JOURNAL OF CHEMICAL PHYSICS

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2012) Sharon Hammes-Schiffer   Energy & Environmental Science

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Diabatization Schemes for Generating Charge-Localized Electron–Proton Vibronic States in Proton-Coupled Electron Transfer Systems

(2011) Andrew Sirjoosingh et al.   Journal of Chemical Theory and Computation

Nonorthogonality Problem and Effective Electronic Coupling Calculation: Application to Charge Transfer in π-Stacks Relevant to Biochemistry and Molecular Electronics

(2011) Agostino Migliore   Journal of Chemical Theory and Computation

Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States

(2011) Andrew Sirjoosingh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Analysis of Proton Relays in Electrochemical Proton-Coupled Electron Transfer

(2011) Benjamin Auer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization†

(2010) Joseph E. Subotnik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111)

(2010) Wang Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Double-Bond Covalent Radii for Elements Li–E112

(2009) Pekka Pyykkö et al.   CHEMISTRY-A EUROPEAN JOURNAL

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

(2009) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Molecular Single-Bond Covalent Radii for Elements 1-118

(2008) Pekka Pyykkö et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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