Generalized Gradient Approximation Made Simple
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October 1996 |
Atomistic Mechanisms Underlying Selectivities in C 1 and C 2 Products from Electrochemical Reduction of CO on Cu(111)
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December 2016 |
A quantum theory of molecular structure and its applications
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July 1991 |
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
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May 2008 |
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
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October 1995 |
Projector augmented-wave method
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December 1994 |
Electrochemical CO2 Reduction on Metal Electrodes
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book
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January 2008 |
A grid-based Bader analysis algorithm without lattice bias
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journal
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January 2009 |
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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January 1985 |
The influence of pH on the reduction of CO and to hydrocarbons on copper electrodes
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March 2014 |
Modeling the electrified solid–liquid interface
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November 2008 |
Periodic boundary conditions in ab initio calculations
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February 1995 |
Potential Dependence of Electrochemical Barriers from ab Initio Calculations
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April 2016 |
Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory
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April 2014 |
PRODUCTION OF CO AND CH 4 IN ELECTROCHEMICAL REDUCTION OF CO 2 AT METAL ELECTRODES IN AQUEOUS HYDROGENCARBONATE SOLUTION
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November 1985 |
Implicit self-consistent electrolyte model in plane-wave density-functional theory
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December 2019 |
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
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September 2004 |
Production of Methane and Ethylene in Electrochemical Reduction of Carbon Dioxide at Copper Electrode in Aqueous Hydrogencarbonate Solution
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June 1986 |
Mechanistic Insights into Photocatalyzed Hydrogen Desorption from Palladium Surfaces Assisted by Localized Surface Plasmon Resonances
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March 2018 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
High-precision sampling for Brillouin-zone integration in metals
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August 1989 |
Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation
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January 2016 |
Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer
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October 2020 |
Insights into Current Limitations of Density Functional Theory
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August 2008 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Balancing Competing Reactions in Hydride Transfer Catalysis via Catalyst Surface Doping: The Ionization Energy Descriptor
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May 2019 |
Determination of Site Specific Adsorption Energies of CO on Copper
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January 2001 |
Progress and Perspectives of Electrochemical CO 2 Reduction on Copper in Aqueous Electrolyte
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April 2019 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
First-Principles Insights into Plasmon-Induced Catalysis
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April 2021 |
Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO 2 : New Theoretical Insights from an Improved Electrochemical Model
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April 2016 |
Mechanism of CO 2 Reduction at Copper Surfaces: Pathways to C 2 Products
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January 2018 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes
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June 2012 |
Electrochemical Reduction of CO at a Copper Electrode
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September 1997 |
Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps
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January 2013 |
Electrochemical reduction of carbon dioxide under high pressure on various electrodes in an aqueous electrolyte
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July 1995 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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journal
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October 1996 |
A density-functional model of the dispersion interaction
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October 2005 |
A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities
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journal
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January 2003 |
Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
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June 2013 |
Barriers of Electrochemical CO 2 Reduction on Transition Metals
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July 2016 |
New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
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journal
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January 2012 |
Understanding trends in electrochemical carbon dioxide reduction rates
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May 2017 |
Excited-State N 2 Dissociation Pathway on Fe-Functionalized Au
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journal
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March 2017 |
A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes
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journal
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January 2011 |
Optimal functionalization of a molecular electrocatalyst for hydride transfer
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journal
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October 2019 |
Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states
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September 2015 |
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces
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journal
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September 2017 |
Facet Dependence of CO 2 Reduction Paths on Cu Electrodes
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December 2015 |
Quantum mechanical embedding theory based on a unique embedding potential
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journal
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April 2011 |
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
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journal
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January 2018 |
The complete active space SCF method in a fock-matrix-based super-CI formulation
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journal
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March 1980 |
Molpro: a general-purpose quantum chemistry program package: Molpro
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https://doi.org/10.1002/wcms.82
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journal
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July 2011 |
Theoretical Insights into Heterogeneous (Photo)electrochemical CO 2 Reduction
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October 2018 |
Density and Potential Functional Embedding: Theory and Practice
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book
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January 2017 |
Electrocatalytic process of CO selectivity in electrochemical reduction of CO2 at metal electrodes in aqueous media
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journal
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August 1994 |
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
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August 2019 |
Origin of the Energy Barrier to Chemical Reactions of on Al(111): Evidence for Charge Transfer, Not Spin Selection
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November 2012 |
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles
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August 2019 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L
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journal
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September 2012 |
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
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October 2015 |
Dissociative Adsorption of O 2 on Al(111): The Role of Orientational Degrees of Freedom
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April 2015 |
Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum
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journal
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March 2008 |
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K
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journal
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February 2017 |
Electrochemical reduction of carbon dioxide at various series of copper single crystal electrodes
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journal
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May 2003 |
Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory
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August 2019 |
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
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June 2012 |
CO adsorption on the Cu(111) surface: A density functional study
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journal
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March 2006 |
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
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journal
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February 1981 |
Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design
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December 2018 |
Prediction of a low-temperature N 2 dissociation catalyst exploiting near-IR–to–visible light nanoplasmonics
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December 2017 |
Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H 2 Desorption from and CH 4 Dissociation on Cu(111)
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October 2020 |
Revisiting Competing Paths in Electrochemical CO 2 Reduction on Copper via Embedded Correlated Wavefunction Theory
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journal
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August 2020 |
Hydride Shuttle Formation and Reaction with CO 2 on GaP(110)
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journal
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April 2018 |
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
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journal
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February 2014 |
Embedded Correlated Wavefunction Schemes: Theory and Applications
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journal
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May 2014 |
Multireference perturbation theory for large restricted and selected active space reference wave functions
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journal
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April 2000 |
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
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journal
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April 2005 |
Special points for Brillouin-zone integrations
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journal
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June 1976 |
Electron-Transfer-Induced Dissociation of H 2 on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory
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July 2013 |
Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H 2 on Au
|
journal
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December 2012 |
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
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journal
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March 1999 |
Corrigendum to: Plasmon-Driven Dissociation of H 2 on Gold Nanoclusters
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journal
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December 2015 |
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer
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journal
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August 2018 |
Electrochemical Barriers Made Simple
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journal
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June 2015 |
Reaction Mechanisms for the Electrochemical Reduction of CO 2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water
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journal
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October 2016 |
Second-order perturbation theory with a CASSCF reference function
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journal
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July 1990 |
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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journal
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November 2004 |
Electrochemical reduction of carbon dioxide on flat metallic cathodes
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journal
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January 1997 |
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)
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journal
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January 2016 |
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
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journal
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January 2019 |
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
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journal
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August 2005 |
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
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journal
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November 2015 |
FT-rairs, eels and leed studies of the adsorption of carbon monoxide on Cu(111)
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journal
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September 1988 |