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List of works by Emily A. Carter

2-Pyridinide as an Active Catalytic Intermediate for CO2 Reduction on p-GaP Photoelectrodes: Lifetime and Selectivity

scientific article published on 03 July 2018

A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH

A dynamically and kinetically consistent mechanism for H2 adsorption/desorption from Si(100)-2 x 1

scientific article published on 01 October 1996

A nanoscale mechanism of fatigue in ionic solids

scientific article published on 01 March 2006

Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)

scientific article published on 16 July 2013

Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals

scientific article published on 28 May 2015

Ab Initio Reaction Kinetics of CH3OĊ(═O) and ĊH2OC(═O)H Radicals

scientific article

Ab Initio Unimolecular Reaction Kinetics of CH2C(═O)OCH3 and CH3C(═O)OCH2 Radicals.

scientific article published on 5 October 2015

Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states

scientific article published in 2014

Ab initio dynamics of surface chemistry

scientific article published on January 1997

Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies

scientific article published on 16 August 2013

Ab initio explanation of tunneling line shapes for the kondo impurity state.

scientific article published on 22 March 2008

Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate

scientific article published on 22 January 2016

Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster

article

Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing

article

Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals

scientific article published on 4 November 2015

Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals

scientific article published on 10 August 2012

Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction

scientific article published on 3 November 2011

Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations

scientific article published on 31 March 2014

Adsorption and diffusion energetics of hydrogen atoms on Fe(110) from first principles

article

Adsorption and dissociation of CO on Fe(110) from first principles

Adsorption, Diffusion, and Dissociation of H2S on Fe(100) from First Principles

Advances in correlated electronic structure methods for solids, surfaces, and nanostructures.

scientific article published on January 2008

Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation

scientific article published on 22 January 2016

Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional

scientific article published in January 2014

Angular momentum dependent orbital-free density functional theory: Formulation and implementation

scholarly article in Physical Review B, vol. 89 no. 15, April 2014

Angular-momentum-dependent orbital-free density functional theory

scientific article published on 9 August 2013

Anisotropic diffusion of hydrogen atoms on the Si(100)-2 x 1 surface

scientific article published on 01 August 1992

Approximately size extensive local Multireference Singles and Doubles Configuration Interaction

scientific article published on 22 February 2012

Atomic origin of hysteresis during cyclic loading of Si due to bond rearrangements at the crack surfaces

scientific article published on 01 December 2005

Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory

scientific article

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

scientific article published on 12 June 2019

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

scientific article published on 20 October 2020

Bond dissociation energies of C10 and C18 methyl esters from local multireference averaged-coupled pair functional theory

scientific article

Bonding and adhesion at the SiC/Fe interface

scientific article published on 01 April 2009

Bonding in transition-metal-methylene complexes. 2. (RuCH2)+, a complex exhibiting low-lying methylidene-like and carbene-like states

scientific article published on 01 April 1986

Breaking a Dative Bond with Mechanical Forces

preprint

Breaking a dative bond with mechanical forces

scientific article published on 24 September 2021

Can orbital-free density functional theory simulate molecules?

scientific article published in February 2012

Challenges in modeling materials properties without experimental input

scientific article

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

Cholesky decomposition within local multireference singles and doubles configuration interaction.

scientific article published in February 2010

Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study

scholarly article by Nima Alidoust et al published 14 January 2016 in Journal of Applied Physics

Communication: comparing ab initio methods of obtaining effective U parameters for closed-shell materials

scientific article published in March 2014

Correction to "Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals"

scientific article published on 19 February 2015

Correction to “A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH”

scholarly article published in ACS Catalysis

Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research

Coverage and temperature dependence of the morphology of strained metal overlayers: Deposition of Pd on a bcc(110) substrate

scientific article published on 01 August 1991

Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe2 Monolayers

scientific article published on 18 June 2019

Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

scientific article published on 28 October 2015

Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3-δ).

scientific article published on 15 April 2016

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

scientific article published on 17 April 2015

Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface.

scientific article

Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr2FeMoO6: Implications for Ion and Electron Transport

scientific article published on 25 October 2011

Effect of Temperature on the Desorption of Lithium from Molybdenum(110) Surfaces: Implications for Fusion Reactor First Wall Materials.

scientific article published on 30 March 2016

Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations

article by Ashwin Ramasubramaniam et al published October 2008 in Journal of Materials Research

Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001)

scientific article published on 01 July 2018

Effects of alloying on the chemistry of CO and H2S on Fe surfaces

scientific article

Effects of oxidation on the nanoscale mechanisms of crack formation in aluminum

scientific article published in January 2001

Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces

Electron transport in pure and doped hematite

scientific article published on 22 March 2011

Electron-Transfer-Induced Dissociation of H 2 on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory

Elucidation of the selectivity of proton-dependent electrocatalytic CO2 reduction by fac-Re(bpy)(CO)3Cl

scientific article published on 9 October 2013

Embedded correlated wavefunction schemes: theory and applications

scientific article published on 30 May 2014

Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory

scientific article published on 14 June 2007

Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

scientific article published in May 2014

Excited-State N2 Dissociation Pathway on Fe-Functionalized Au.

scientific article published on 7 March 2017

Extending density functional embedding theory for covalently bonded systems

scientific article published on 4 December 2017

Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials

scientific article published on 04 February 2020

Finding transition states for crystalline solid-solid phase transformations

scientific article

First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals

article by D.E. Jiang & Emily A. Carter published September 2004 in Acta Materialia

First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metals

scientific article published in May 2005

First principles resonance widths for Li near an Al(001) surface: predictions of scattered ion neutralization probabilities

scientific article published in August 2004

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

scientific article published on 19 August 2011

First principles study of H2S adsorption and dissociation on Fe(110)

First-Principles Insights into Plasmon-Induced Catalysis

scientific article published on 02 December 2020

First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation

scientific article published on 13 June 2014

First-principles assessment of hole transport in pure and Li-doped NiO.

scientific article published on 23 June 2015

First-principles predictions of the structure, stability, and photocatalytic potential of Cu2O surfaces

scientific article

First-principles-derived dynamics of a surface reaction: Fluorine etching of Si(100)

scientific article published on 01 July 1992

First-principles-derived rate constants for H adatom surface diffusion on Si(100)-2 x 1

scientific article published on 01 May 1994

Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids

scientific article

Heterometallic antenna-reactor complexes for photocatalysis

scientific article

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

scientific article published on 05 December 2012

How To Identify Plasmons from the Optical Response of Nanostructures.

scientific article published on 26 June 2017

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

scientific article published on 18 April 2018

Hydride Transfer at the GaP(110)/Solution Interface: Mechanistic Implications for CO2 Reduction Catalyzed by Pyridine

Hydrogen-bonded cyclic water clusters nucleated on an oxide surface

scientific article

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

scientific article published on September 2015

Importance of shear in the bcc-to-hcp transformation in iron

scientific article published on 10 September 2004

Improving the orbital-free density functional theory description of covalent materials

scientific article published in January 2005

Insight into selected reactions in low-temperature dimethyl ether combustion from Born-Oppenheimer molecular dynamics

scientific article published in February 2006

Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures

scientific article published on 11 January 2012

Interatomic potentials for hydrogen inα–iron based on density functional theory

scholarly article in Physical Review B, vol. 79 no. 17, May 2009

Interfacial strain-enhanced reconstruction of Au multilayer films on Rh(100)

scientific article published on 01 February 1995

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

article

Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model

scientific article published on 01 October 2020

Kinetic and Mechanistic Effects of Bipyridine (bpy) Substituent, Labile Ligand, and Brønsted Acid on Electrocatalytic CO2 Reduction by Re(bpy) Complexes

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

scientific article published in January 2018

Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts

scientific article published in January 2020

Linear scaling multireference singles and doubles configuration interaction

scientific article published in June 2008

Liquid Metals as Plasma-facing Materials for Fusion Energy Systems: From Atoms to Tokamaks

Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.

scientific article published on 25 April 2017

Local electronic structure around a single Kondo impurity

scientific article

Long live vinylidene! A new view of the H(2)C=C: --> HC triple bond CH rearrangement from ab initio molecular dynamics.

scientific article published in January 2001

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

scientific article published on 20 March 2018

Mechanistic contrasts between manganese and rhenium bipyridine electrocatalysts for the reduction of carbon dioxide.

scientific article published on 6 November 2014

Multiple time scale Hartree-Fock molecular dynamics

article

New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides ⬇️

scientific article published on October 30, 2012

Non-innocent Dissociation of H2O on GaP(110): Implications for Electrochemical Reduction of CO2 ⬇️

scientific article published on August 14, 2012

Nonadiabaticity in the iron bcc to hcp phase transformation

scientific article published on 01 March 2008

Novel Solar Cell Materials: Insights from First-Principles

Numerical Challenges in a Cholesky-Decomposed Local Correlation Quantum Chemistry Framework

scholarly article published 8 May 2015

Oligoacenes: theoretical prediction of open-shell singlet diradical ground states

scientific article

Optimal functionalization of a molecular electrocatalyst for hydride transfer

scientific article published on 28 October 2019

Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn

scientific article published on 01 September 2018

Orbital-free density functional theory simulations of dislocations in aluminum

scholarly article by Ilgyou Shin et al published December 2009 in Philosophical Magazine

Orbital-free density functional theory study of crystalline Li–Si alloys

Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si

scientific article published in May 2009

Origin of the energy barrier to chemical reactions of O2 on Al(111): evidence for charge transfer, not spin selection

scientific article published on 8 November 2012

Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces

scientific article

Oxidation State of GaP Photoelectrode Surfaces under Electrochemical Conditions for Photocatalytic CO2 Reduction

scientific article published on 09 March 2020

Oxide ion transport in Sr2Fe1.5Mo0.5O6−δ, a mixed ion-electron conductor: new insights from first principles modeling ⬇️

scientific article published on May 7, 2013

Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics.

scientific article published on 27 June 2014

Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms.

scientific article published on 4 May 2016

Plasmon damping depends on the chemical nature of the nanoparticle interface

scientific article published on 22 March 2019

Plasmonic Photocatalysis of Nitrous Oxide into N2 and O2 Using Aluminum-Iridium Antenna-Reactor Nanoparticles

scientific article published on 24 June 2019

Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding

scientific article published on 26 January 2017

Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests

scientific article published on 26 January 2017

Potential Functional Embedding Theory with an Improved Kohn-Sham Inversion Algorithm

Potential Functional Embedding Theory with an Improved Kohn–Sham Inversion Algorithm

Potential-functional embedding theory for molecules and materials

scientific article published on 01 November 2011

Prediction and characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory

Prediction of a highly activated state of CO adsorbed on an Al/Fe(100) bimetallic surface

scientific article published in November 2006

Prediction of a low-temperature N2 dissociation catalyst exploiting near-IR-to-visible light nanoplasmonics

scientific article published on 22 December 2017

Prediction of electronic excited states of adsorbates on metal surfaces from first principles

scientific article published on 01 June 2001

Prediction of strong adhesion at the MoSi/Fe interface

Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds

scientific article published on 07 June 2021

Quantifying hot carrier and thermal contributions in plasmonic photocatalysis

scientific article published in Science

Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals

scientific article published on 23 August 2012

Quantum mechanical embedding theory based on a unique embedding potential

scientific article published on 21 April 2011

Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials

scientific article published in 2011

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

scientific article published on 14 August 2019

Response to Comment on "Quantifying hot carrier and thermal contributions in plasmonic photocatalysis"

scientific article published on 02 May 2019

Revisiting competing paths in electrochemical CO2 reduction on copper via embedded correlated wavefunction theory

scientific article published on 20 August 2020

Revisiting photoemission and inverse photoemission spectra of nickel oxide from first principles: implications for solar energy conversion

scientific article

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations.

scientific article published in July 2008

Self-assembling of formic acid on the partially oxidized p(2 × 1) Cu(110) surface reconstruction at low coverages

scientific article published on 01 January 2019

Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

scientific article published in August 2006

Shared-memory parallelization of a local correlation multi-reference CI program

Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion

scientific article

Simulation of lattice-strain-driven bcc-->fcc phase transitions in Pd thin films

scientific article published on 01 December 1990

Size extensive modification of local multireference configuration interaction

scientific article published in January 2004

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

scientific article published in January 2014

Spin eigenstate-dependent Hartree—Fock molecular dynamics

article

Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods

scientific article published on 09 June 2016

Stability of surface protons in pyridine-catalyzed CO2 reduction at p-GaP photoelectrodes

scientific article published in September 2016

Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Structures and adsorption energetics for chemisorbed fluorine atoms on Si(100)-2 x 1

scientific article published on 01 April 1992

Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular Systems

scientific article published on 14 January 2019

Surface and bulk equilibrium structures of silicon-germanium alloys from Monte Carlo simulations

scientific article published on 01 June 1992

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

scientific article published on 14 August 2019

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark ⬇️

scientific article published on July 14, 2011

The Holy Grail: Chemistry Enabling an Economically Viable CO2 Capture, Utilization, and Storage Strategy

scientific article published in March 2017

The Role of Surface-Bound Dihydropyridine Analogues in Pyridine-Catalyzed CO2 Reduction over Semiconductor Photoelectrodes

scientific article published on 25 August 2017

The effect of platinum on diffusion kinetics in beta-NiAl: implications for thermal barrier coating lifetimes

scientific article published on 01 January 2009

The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry

scientific article

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

The technological and economic prospects for CO2 utilization and removal

scientific article published on 06 November 2019

Theoretical Determination of Band Edge Alignments at the Water-CuInS2(112) Semiconductor Interface

scientific article published on 25 May 2017

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction

scientific article published on 18 December 2018

Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2

scientific article published on 26 April 2012

Theoretical investigation of H2 oxidation on the Sr2Fe(1.5)Mo(0.5)O6 (001) perovskite surface under anodic solid oxide fuel cell conditions.

scientific article published on 30 May 2014

Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N₂ Dissociation Catalysts: Functionalizing a Plasmon-Active Metal

scientific article published in February 2016

Thermodynamic Evaluation of Trace-Amount Transition-Metal-Ion Doping in NiOOH Films

Three-dimensional hole transport in nickel oxide by alloying with MgO or ZnO

scholarly article by Nima Alidoust & Emily A. Carter published 14 November 2015 in Journal of Applied Physics

Time-dependent potential-functional embedding theory

scientific article published in March 2014

Transferable local pseudopotentials for magnesium, aluminum and silicon

scientific article published on 20 October 2008

Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory

scientific article published on 18 April 2014

Ultrasoft spin-dependent pseudopotentials

scientific article published in December 2005

Understanding and Tuning the Hydrogen Evolution Reaction on Pt-Covered Tungsten Carbide Cathodes

scholarly article by Houlong Zhuang et al published 2016 in Journal of the Electrochemical Society

Understanding the Effects of Cd and Ag Doping in Cu2ZnSnS4 Solar Cells

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

scientific article published in Nature Communications

Unraveling Oxygen Evolution on Iron-Doped β-Nickel Oxyhydroxide: The Key Role of Highly Active Molecular-like Sites

scientific article published on 27 December 2018

Unveiling structure-property relationships in Sr2Fe(1.5)Mo(0.5)O(6-δ), an electrode material for symmetric solid oxide fuel cells.

scientific article published on 9 April 2012

Valence Excited States in Large Molecules via Local Multireference Singles and Doubles Configuration Interaction.

scientific article published on 3 December 2010

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis ⬇️

scientific article published on August 15, 2012

What Is the Role of Pyridinium in Pyridine-Catalyzed CO2 Reduction on p-GaP Photocathodes?

scientific article

Why and how carbon dioxide conversion to methanol happens on functionalized semiconductor photoelectrodes

scientific article published in 2018

libKEDF: An accelerated library of kinetic energy density functionals

scientific article published on 20 April 2017

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