List of works - Emily A. Carter

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

scientific article published on 05 December 2012

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

scientific article

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

Challenges in modeling materials properties without experimental input

scientific article

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

scientific article published in August 2006

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

scientific article published on 9 October 2013

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

scientific article published in July 2008

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

scientific article published on 6 November 2014

Heterometallic antenna-reactor complexes for photocatalysis

scientific article

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

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

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

scientific article published on October 30, 2012

Embedded correlated wavefunction schemes: theory and applications

scientific article published on 30 May 2014

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

scientific article

Linear scaling multireference singles and doubles configuration interaction

scientific article published in June 2008

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 predictions of the structure, stability, and photocatalytic potential of Cu2O surfaces

scientific article

Quantifying hot carrier and thermal contributions in plasmonic photocatalysis

scientific article published in Science

Electron transport in pure and doped hematite

scientific article published on 22 March 2011

Spin eigenstate-dependent Hartree—Fock molecular dynamics

article

The technological and economic prospects for CO2 utilization and removal

scientific article published on 06 November 2019

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

scientific article published on 01 June 2001

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

scientific article

Cholesky decomposition within local multireference singles and doubles configuration interaction.

scientific article published in February 2010

Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2

scientific article published on 26 April 2012

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

scientific article published on 01 July 1992

Size extensive modification of local multireference configuration interaction

scientific article published in January 2004

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

scientific article published on 01 April 1992

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

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

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

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

scientific article published in January 2005

Can orbital-free density functional theory simulate molecules?

scientific article published in February 2012

Quantum mechanical embedding theory based on a unique embedding potential

scientific article published on 21 April 2011

Approximately size extensive local Multireference Singles and Doubles Configuration Interaction

scientific article published on 22 February 2012

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

article

Transferable local pseudopotentials for magnesium, aluminum and silicon

scientific article published on 20 October 2008

Finding transition states for crystalline solid-solid phase transformations

scientific article

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

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

scientific article published in March 2017

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

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction

scientific article published on 18 December 2018

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

scientific article published on 11 January 2012

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

article

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

scientific article

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

scientific article published on August 23, 2012

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

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

scientific article published on 01 May 1994

Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics

scientific article published on June 27, 2014

List of works by Emily A. Carter

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

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

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

Challenges in modeling materials properties without experimental input

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

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

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

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

Heterometallic antenna-reactor complexes for photocatalysis

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

Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation

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

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

Embedded correlated wavefunction schemes: theory and applications

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

Linear scaling multireference singles and doubles configuration interaction

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

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

Quantifying hot carrier and thermal contributions in plasmonic photocatalysis

Electron transport in pure and doped hematite

Spin eigenstate-dependent Hartree—Fock molecular dynamics

The technological and economic prospects for CO2 utilization and removal

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

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

Cholesky decomposition within local multireference singles and doubles configuration interaction.

Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2

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

Size extensive modification of local multireference configuration interaction

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

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

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

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

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

Can orbital-free density functional theory simulate molecules?

Quantum mechanical embedding theory based on a unique embedding potential

Approximately size extensive local Multireference Singles and Doubles Configuration Interaction

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

Transferable local pseudopotentials for magnesium, aluminum and silicon

Finding transition states for crystalline solid-solid phase transformations

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

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

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

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction

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

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

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

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

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

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

Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics