Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory

Revisiting Competing Paths in Electrochemical CO2 Reduction on Copper via Embedded Correlated Wavefunction Theory

(2020) Qing Zhao et al.   Journal of Chemical Theory and Computation

Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111)

(2020) Qing Zhao et al.   Journal of Chemical Theory and Computation

Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer

(2020) Lesheng Li et al.   ACS Catalysis

First-Principles Insights into Plasmon-Induced Catalysis

(2020) John Mark P. Martirez et al.   Annual Review of Physical Chemistry

Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design

(2019) Md Golam Kibria et al.   ADVANCED MATERIALS

Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

Balancing Competing Reactions in Hydride Transfer Catalysis via Catalyst Surface Doping: The Ionization Energy Descriptor

(2019) Shenzhen Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory

(2019) Junwei Lucas Bao et al.   ACS Nano

Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

(2019) Qing Zhao et al.   Journal of Physical Chemistry Letters

Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles

(2019) Junwei Lucas Bao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimal functionalization of a molecular electrocatalyst for hydride transfer

(2019) Shenzhen Xu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanistic Insights into Photocatalyzed Hydrogen Desorption from Palladium Surfaces Assisted by Localized Surface Plasmon Resonances

(2018) Vincent A. Spata et al.   ACS Nano

Hydride Shuttle Formation and Reaction with CO2 on GaP(110)

(2018) Martina Lessio et al.   ChemSusChem

Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U

(2018) Qing Zhao et al.   Journal of Chemical Theory and Computation

Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

(2018) Alejandro J. Garza et al.   ACS Catalysis

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

(2018) Leanne D. Chen et al.   Nature Communications

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction

(2018) Shenzhen Xu et al.   CHEMICAL REVIEWS

pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper

(2018) Xinyan Liu et al.   Nature Communications

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

(2017) Shaama Mallikarjun Sharada et al.   Journal of Physical Chemistry C

Excited-State N2 Dissociation Pathway on Fe-Functionalized Au

(2017) John Mark P. Martirez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

(2017) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding trends in electrochemical carbon dioxide reduction rates

(2017) Xinyan Liu et al.   Nature Communications

Prediction of a low-temperature N 2 dissociation catalyst exploiting near-IR–to–visible light nanoplasmonics

(2017) John Mark P. Martirez et al.   Science Advances

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

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

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

(2016) Jason D. Goodpaster et al.   Journal of Physical Chemistry Letters

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

(2016) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation

(2016) Linan Zhou et al.   NANO LETTERS

Barriers of Electrochemical CO2 Reduction on Transition Metals

(2016) Chuan Shi et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Corrigendum to: Plasmon-Driven Dissociation of H2 on Gold Nanoclusters

(2016) Florian Libisch et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

(2015) Kuang Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Dissociative Adsorption of O2 on Al(111): The Role of Orientational Degrees of Freedom

(2015) Jin Cheng et al.   Journal of Physical Chemistry Letters

Electrochemical Barriers Made Simple

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

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0

(2015) Tao Cheng et al.   Journal of Physical Chemistry Letters

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Facet Dependence of CO2 Reduction Paths on Cu Electrodes

(2015) Wenjia Luo et al.   ACS Catalysis

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Selectivity of CO2Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

(2013) Xiaowa Nie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The influence of pH on the reduction of CO and CO2 to hydrocarbons on copper electrodes

(2013) Klaas Jan P. Schouten et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Electron-Transfer-Induced Dissociation of H2on Gold Nanoparticles: Excited-State Potential Energy SurfacesviaEmbedded Correlated Wavefunction Theory

(2013) Florian Libisch et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces

(2012) Kendra P. Kuhl et al.   Energy & Environmental Science

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

(2012) Sijie Luo et al.   Journal of Physical Chemistry Letters

Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes

(2012) Klaas Jan P. Schouten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H2 on Au

(2012) Shaunak Mukherjee et al.   NANO LETTERS

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Origin of the Energy Barrier to Chemical Reactions ofO2on Al(111): Evidence for Charge Transfer, Not Spin Selection

(2012) Florian Libisch et al.   PHYSICAL REVIEW LETTERS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes

(2011) K. J. P. Schouten et al.   Chemical Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The complete active space SCF method in a fock-matrix-based super-CI formulation

(2010) Björn O. Roos   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Embedded Configuration Interaction Description of CO on Cu(111):  Resolution of the Site Preference Conundrum

(2008) Sahar Sharifzadeh et al.   Journal of Physical Chemistry C

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

(2007) Patrick Huang et al.   Annual Review of Physical Chemistry