Emily A. Carter

Q: What Schools Are Affiliated With Emily A. Carter

Emily A. Carter is affiliated with the following schools: University of California, Berkeley, California Institute of Technology, Auburn University, University of California, Los Angeles, Princeton University

Emily A. Carter's AcademicInfluence.com Rankings

Emily A. Carter

Chemistry

#528

World Rank

#947

Historical Rank

#244

USA Rank

Physical Chemistry

#104

World Rank

#128

Historical Rank

#38

USA Rank

chemistry Degrees

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Chemistry

Why Is Emily A. Carter Influential?

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According to Wikipedia, Emily Ann Carter is the Gerhard R. Andlinger Professor in Energy and the Environment and a professor of mechanical and aerospace engineering, the Andlinger Center for Energy and the Environment, and the Program in Applied and Computational Mathematics at Princeton University. She has been on the faculty at Princeton since 2004, including as serving as Princeton's Dean of the School of Engineering and Applied Science from 2016 to 2019. She moved to UCLA to serve as executive vice chancellor and provost and a distinguished professor of chemical and biomolecular engineering, before returning to Princeton in December 2021. Carter is a theorist and computational scientist whose work combines quantum mechanics, solid-state physics, and applied mathematics.

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Emily A. Carter's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Hot electrons do the impossible: plasmon-induced dissociation of H2 on Au. (2013) (1172)
Constrained reaction coordinate dynamics for the simulation of rare events (1989) (692)
The technological and economic prospects for CO2 utilization and removal (2019) (660)
Quantifying hot carrier and thermal contributions in plasmonic photocatalysis (2018) (561)
Oligoacenes: theoretical prediction of open-shell singlet diradical ground states. (2004) (546)
Water oxidation on pure and doped hematite (0001) surfaces: prediction of Co and Ni as effective dopants for electrocatalysis. (2012) (438)
Diffusion of interstitial hydrogen into and through bcc Fe from first principles (2004) (365)
Carbon dissolution and diffusion in ferrite and austenite from first principles (2003) (341)
Solvation dynamics for an ion pair in a polar solvent: Time‐dependent fluorescence and photochemical charge transfer (1991) (313)
First principles study of the surfaces of Zirconia (1998) (312)
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes. (2011) (311)
Heterometallic antenna−reactor complexes for photocatalysis (2016) (305)
Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts (2020) (272)
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction. (2018) (269)
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations. (2008) (266)
Electron transport in pure and doped hematite. (2011) (250)
Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation. (2016) (247)
Mechanistic contrasts between manganese and rhenium bipyridine electrocatalysts for the reduction of carbon dioxide. (2014) (238)
Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion (2010) (221)
Quantum mechanical embedding theory based on a unique embedding potential. (2011) (215)
Challenges in Modeling Materials Properties Without Experimental Input (2008) (207)
A quantum-mechanically informed continuum model of hydrogen embrittlement (2004) (207)
Relation between singlet-triplet gaps and bond energies (1986) (203)
Elucidation of the selectivity of proton-dependent electrocatalytic CO2 reduction by fac-Re(bpy)(CO)3Cl. (2013) (203)
Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems (1999) (193)
Orbital-free kinetic-energy density functionals with a density-dependent kernel (1999) (188)
Advances in correlated electronic structure methods for solids, surfaces, and nanostructures. (2008) (182)
Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles (2003) (181)
First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals (2004) (181)
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides. (2013) (178)
Embedded correlated wavefunction schemes: theory and applications. (2014) (168)
Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations (2007) (167)
Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2. (2012) (153)
Orbital-Free Kinetic-Energy Density Functional Theory (2002) (152)
Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent (1989) (151)
Interatomic potentials for hydrogen in α –iron based on density functional theory (2009) (150)
Adsorption and diffusion energetics of hydrogen atoms on Fe(1 1 0) from first principles (2003) (150)
Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment (1998) (145)
Unveiling structure-property relationships in Sr2Fe(1.5)Mo(0.5)O(6-δ), an electrode material for symmetric solid oxide fuel cells. (2012) (138)
Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La 1‑x Sr x FeO 3‑δ (x = 0, 0.25, 0.50) (2013) (135)
Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles (2005) (134)
Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials (2011) (132)
CO2 Adsorption on Cu2O(111): A DFT+U and DFT-D Study (2013) (131)
Unraveling Oxygen Evolution on Iron-Doped β-Nickel Oxyhydroxide: The Key Role of Highly Active Molecular-like Sites. (2018) (129)
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states (2002) (128)
Orbital-free kinetic-energy functionals for the nearly free electron gas (1998) (121)
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark. (2011) (120)
The Holy Grail: Chemistry Enabling an Economically Viable CO2 Capture, Utilization, and Storage Strategy. (2017) (118)
Ridge method for finding saddle points on potential energy surfaces (1993) (117)
Structure and stability of Fe3C-cementite surfaces from first principles (2003) (116)
Structural and Electronic Features of β-Ni(OH)2 and β-NiOOH from First Principles (2015) (116)
Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction (1989) (115)
Kinetic and Mechanistic Effects of Bipyridine (bpy) Substituent, Labile Ligand, and Brønsted Acid on Electrocatalytic CO2 Reduction by Re(bpy) Complexes (2018) (114)
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter. (2006) (114)
Nonlocal orbital-free kinetic energy density functional for semiconductors (2010) (113)
Correlation‐consistent singlet–triplet gaps in substituted carbenes (1988) (112)
Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles (2001) (111)
Importance of shear in the bcc-to-hcp transformation in iron. (2004) (109)
The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry. (2013) (109)
Electrochemical reactivities of pyridinium in solution: consequences for CO2 reduction mechanisms (2013) (106)
Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst (2012) (106)
Adsorption and dissociation of CO on Fe(1 1 0) from first principles (2004) (105)
Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr2FeMoO6: Implications for Ion and Electron Transport (2011) (102)
Response to Comment on “Quantifying hot carrier and thermal contributions in plasmonic photocatalysis” (2019) (102)
Influence of Weak Brønsted Acids on Electrocatalytic CO2 Reduction by Manganese and Rhenium Bipyridine Catalysts (2015) (99)
First-principles predictions of the structure, stability, and photocatalytic potential of Cu2O surfaces. (2013) (98)
Adsorption, Diffusion, and Dissociation of H2S on Fe(100) from First Principles (2004) (98)
Structure, bonding, and adhesion at the ZrC(100)/Fe(110) interface from first principles*1 (2004) (97)
Origin of the energy barrier to chemical reactions of O2 on Al(111): evidence for charge transfer, not spin selection. (2012) (97)
First-principles exploration of alternative gate dielectrics: Electronic structure of ZrO2/Si and ZrSiO4/Si interfaces (2004) (97)
Prediction of electronic excited states of adsorbates on metal surfaces from first principles. (2001) (96)
Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics (2009) (95)
Potential-functional embedding theory for molecules and materials. (2011) (95)
Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics. (2014) (95)
Improving the orbital-free density functional theory description of covalent materials. (2005) (93)
Early- versus late-transition-metal-oxo bonds: the electronic structure of oxovanadium(1+) and oxoruthenium(1+) (1988) (92)
Transferable local pseudopotentials for magnesium, aluminum and silicon. (2008) (91)
Titanium incorporation into hematite photoelectrodes: Theoretical considerations and experimental observations (2014) (91)
Adsorption of Al, O, Hf, Y, Pt, and S Atoms on α-Al2O3(0001) (2007) (90)
Adsorption of hydrogen atoms on the Si(100)-2×1 surface: implications for the H2 desorption mechanism (1991) (90)
Electronic Structure of Pure and Doped Cuprous Oxide with Copper Vacancies: Suppression of Trap States (2013) (89)
Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing (1992) (88)
A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH (2017) (88)
Computational and Theoretical Chemistry (2006) (87)
Plasmon damping depends on the chemical nature of the nanoparticle interface (2019) (87)
Importance of reference Hamiltonians containing exact exchange for accurate one-shot G W calculations of Cu 2 O (2012) (86)
Effects of segregating elements on the adhesive strength and structure of the α-Al2O3/β-NiAl interface (2007) (86)
Orbital-free density functional theory for materials research (2018) (85)
Finding transition states for crystalline solid-solid phase transformations. (2005) (83)
Hole transport in pure and doped hematite (2012) (82)
Spin eigenstate-dependent Hartree—Fock molecular dynamics (1992) (81)
Gender Differences and Performance in Science (2005) (81)
The surface atomic oxyradical mechanism for Ag-catalyzed olefin epoxidation☆ (1988) (80)
Introducing PROFESS: A new program for orbital-free density functional theory calculations (2008) (79)
First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation (2014) (79)
Interactions of NO and CO with Pd and Pt atoms (1991) (79)
Correlation‐consistent configuration interaction: Accurate bond dissociation energies from simple wave functions (1988) (79)
Density-functional-theory-based local quasicontinuum method: Prediction of dislocation nucleation (2004) (77)
Can orbital-free density functional theory simulate molecules? (2012) (73)
Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons. (2014) (73)
Electronic effects of surface oxygen on the bonding of NO to Pt(111) (1989) (72)
Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals. (2012) (72)
A method for estimating surface reaction energetics: Application to the mechanism of ethylene decomposition on Pt(111) (1990) (71)
Surface Energy as a Descriptor of Catalytic Activity (2016) (70)
Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials. (2020) (69)
Linear scaling multireference singles and doubles configuration interaction. (2008) (69)
Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds (1988) (66)
Pseudospectral Møller-Plesset perturbation theory through third order (1994) (65)
First principles study of H 2 S adsorption and dissociation on Fe(1 1 0) (2005) (65)
Ab initio H2 desorption pathways for H/Si(100): the role of SiH2(a) (1993) (65)
Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment (2004) (64)
Plasmonic Photocatalysis of Nitrous Oxide into N2 and O2 Using Aluminum-Iridium Antenna-Reactor Nanoparticles. (2019) (64)
Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states (2014) (63)
Prediction of a low-temperature N2 dissociation catalyst exploiting near-IR–to–visible light nanoplasmonics (2017) (63)
Excited-State N2 Dissociation Pathway on Fe-Functionalized Au. (2017) (63)
Visually Determined Soil Disturbance Classes Used as Indices of Forest Harvesting Disturbance (1998) (63)
How To Identify Plasmons from the Optical Response of Nanostructures (2017) (62)
Universal binding-energy relation for crystals that accounts for surface relaxation (2004) (62)
Wet-weather timber harvesting and site preparation effects on coastal plain sites: a review (2004) (62)
Understanding the Effects of Cd and Ag Doping in Cu2ZnSnS4 Solar Cells (2018) (61)
Long Live Vinylidene! A New View of the H2CC: → HC⋮CH Rearrangement from ab Initio Molecular Dynamics (2001) (59)
Time-Reversible Multiple Time Scale ab Initio Molecular Dynamics (1993) (59)
Transition metal oxide alloys as potential solar energy conversion materials (2013) (59)
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations (2015) (58)
Soil carbon sequestration and changes in fungal and bacterial biomass following incorporation of forest residues (2009) (58)
Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory. (2007) (58)
Local correlation in the virtual space in multireference singles and doubles configuration interaction (2003) (57)
Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications (2018) (57)
Metallic Character of the Al 2 O 3 (0001)-(√31 × √31) R ± 9° Surface Reconstruction † (2001) (57)
Theoretical investigation of H2 oxidation on the Sr2Fe(1.5)Mo(0.5)O6 (001) perovskite surface under anodic solid oxide fuel cell conditions. (2014) (56)
Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles (2013) (56)
Linear-scaling parallel algorithms for the first principles treatment of metals ✩ (2000) (56)
Bonding in transition-metal-methylene complexes. 2. (RuCH2)+, a complex exhibiting low-lying methylidene-like and carbene-like states. (1986) (56)
Why Do We Use the Materials and Operating Conditions We Use for Heterogeneous (Photo)Electrochemical Water Splitting? (2020) (55)
First-principles characterization of a heteroceramic interface: ZrO2(001) deposited on an alpha-Al2O3(1(1)over-bar02) substrate (2000) (55)
New predictions for singlet-triplet gaps of substituted carbenes (1987) (55)
Oxide ion transport in Sr2Fe1.5Mo0.5O(6-δ), a mixed ion-electron conductor: new insights from first principles modeling. (2013) (55)
Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate (2003) (55)
Electron correlation, basis sets, and the methylene singlet–triplet gap (1987) (54)
Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe2 Monolayers. (2019) (54)
An Introduction to Orbital-Free Density Functional Theory (2005) (53)
Surface chemical reactions studied via ab initio‐derived molecular dynamics simulations: Fluorine etching of Si(100) (1993) (53)
What Is the Role of Pyridinium in Pyridine-Catalyzed CO2 Reduction on p-GaP Photocathodes? (2015) (53)
Optical excitations in hematite (α-Fe2O3) via embedded cluster models: A CASPT2 study (2011) (52)
A Strategy to Stabilize Kesterite CZTS for High-Performance Solar Cells (2015) (52)
Communication: comparing ab initio methods of obtaining effective U parameters for closed-shell materials. (2014) (52)
Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors. (2014) (52)
Thermochemistry of the selective dehydrogenation of cyclohexane to benzene on Pt surfaces (1998) (51)
Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion. (2014) (51)
Cholesky decomposition within local multireference singles and doubles configuration interaction. (2010) (51)
Plasmon-driven carbon–fluorine (C(sp3)–F) bond activation with mechanistic insights into hot-carrier-mediated pathways (2020) (50)
Non-innocent dissociation of H2O on GaP(110): implications for electrochemical reduction of CO2. (2012) (50)
Kinetic studies of methyl acetate pyrolysis and oxidation in a flow reactor and a low-pressure flat flame using molecular-beam mass spectrometry (2015) (50)
Ab initio dynamics of surface chemistry. (1997) (49)
Size extensive modification of local multireference configuration interaction. (2004) (49)
Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations (2008) (49)
Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum (2013) (48)
Using the global positioning system to map disturbance patterns of forest harvesting machinery (2002) (47)
Mechanistic Insights into Photocatalyzed Hydrogen Desorption from Palladium Surfaces Assisted by Localized Surface Plasmon Resonances. (2018) (47)
A COMPARISON OF CAR-PARRINELLO AND BORN-OPPENHEIMER GENERALIZED VALENCE BOND MOLECULAR DYNAMICS (1995) (47)
LOCAL WEAK PAIRS SPECTRAL AND PSEUDOSPECTRAL SINGLES AND DOUBLES CONFIGURATION INTERACTION (1996) (46)
Suppressed Deep Traps and Bandgap Fluctuations in Cu2CdSnS4 Solar Cells with ≈8% Efficiency (2019) (46)
The chromium methylidene cation: CrCH2+ (1984) (45)
Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations (2010) (45)
Simulations of dislocation mobility in magnesium from first principles (2014) (45)
Orbital-free density functional theory simulations of dislocations in magnesium (2011) (44)
Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum (2008) (44)
Ab Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH3 on Si(100)-2 1 † (1997) (44)
Weak bonding of alumina coatings on Ni(1 1 1) (2001) (44)
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer (2018) (43)
Effects of oxidation on the nanoscale mechanisms of crack formation in aluminum. (2001) (43)
Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer (2020) (43)
The effect of platinum on Al diffusion kinetics in β-NiAl: Implications for thermal barrier coating lifetime (2010) (43)
Ab initio DFT + U predictions of tensile properties of iron oxides (2010) (42)
Bonding in transition-metal methylene complexes. 3. Comparison of chromium and rubidium carbenes: prediction of stable LnM(CXY) systems (1986) (42)
Contributions to improving small ester combustion chemistry: Theory, model and experiments (2017) (42)
Approximately size extensive local Multireference Singles and Doubles Configuration Interaction. (2012) (42)
Orbital-free density functional theory calculations of the properties of Al, Mg and Al–Mg crystalline phases (2003) (41)
Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations. (2014) (41)
Pseudospectral full configuration interaction (1992) (40)
Local weak-pairs pseudospectral multireference configuration interaction (2002) (39)
Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation (2015) (39)
First-principles assessment of hydrogen absorption into FeAl and Fe3Si: Towards prevention of steel embrittlement (2010) (39)
Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-continuum Method (2005) (38)
PSEUDOSPECTRAL METHODS APPLIED TO THE ELECTRON CORRELATION PROBLEM (1995) (38)
First‐principles‐derived dynamics of F2 reactive scattering on Si(100)‐2×1 (1994) (38)
Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO2 Reduction (2016) (38)
Exploiting Covalency to Enhance Metal–Oxide and Oxide–Oxide Adhesion at Heterogeneous Interfaces (2003) (38)
The effect of platinum on defect formation energies in β-NiAl (2008) (37)
Erratum: Orbital-free kinetic-energy density functionals with a density-dependent kernel [Phys. Rev. B60, 16 350 (1999)] (2001) (37)
All-electron embedded correlated wavefunction theory for condensed matter electronic structure (2009) (37)
Quantum simulation of materials at micron scales and beyond (2008) (37)
Observation of Surface-Bound Negatively Charged Hydride and Hydroxide on GaP(110) in H2O Environments (2015) (37)
Subpicosecond interconversion of buckled and symmetric dimers on Si(100) (1990) (37)
Constant temperature molecular dynamics simulations of Si(100) and Ge(100): Equilibrium structure and short‐time behavior (1992) (37)
Cooperative Effects in Water Binding to Cuprous Oxide Surfaces (2015) (36)
Pseudospectral multireference single and double excitation configuration interaction (1995) (36)
Enhancing the soil organic matter pool through biomass incorporation (2003) (36)
Ab Initio Bond Strengths in Ethylene and Acetylene (1990) (36)
Multi-reference weak pairs local configuration interaction: efficient calculations of bond breaking (2001) (36)
The melting point of lithium: an orbital-free first-principles molecular dynamics study (2013) (35)
Ab Initio Reaction Kinetics of CH3OĊ(═O) and ĊH2OC(═O)H Radicals. (2016) (35)
Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N₂ Dissociation Catalysts: Functionalizing a Plasmon-Active Metal. (2016) (35)
Electron-Transfer-Induced Dissociation of H2 on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory (2013) (35)
Metal-metal bonding in transition-metal clusters with open d shells: triatomic platinum (1992) (34)
First-principles characterization of Ni diffusion kinetics in β-NiAl (2008) (34)
Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states. (2015) (34)
Mechanistic predictions for fluorine etching of silicon(100) (1991) (34)
Ab initio pseudopotentials for orbital-free density functionals (1998) (33)
Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion (2014) (33)
Diffusion of Al, O, Pt, Hf, and Y atoms on α-Al2O3(0001): implications for the role of alloying elements in thermal barrier coatings (2011) (33)
First-principles simulations of plasticity in body-centered-cubic magnesium–lithium alloys (2014) (32)
Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals. (2012) (32)
Prediction of dislocation nucleation during nanoindentation of Al3Mg by the orbital-free density functional theory local quasicontinuum method (2006) (32)
The role of reactive elements in thermal barrier coatings (2002) (31)
Ab initio Thermochemistry for Unsaturated C2 Hydrocarbons (1992) (31)
Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes (2015) (31)
Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3-δ). (2016) (31)
Full Configuration Interaction Molecular Dynamics of Na2 and Na3 (1995) (31)
Is the Surface Playing a Role during Pyridine-Catalyzed CO2 Reduction on p-GaP Photoelectrodes? (2016) (30)
Prediction of strong adhesion at the MoSi2/Fe interface (2005) (30)
Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms. (2016) (30)
Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials (2012) (29)
Orbital-free density functional theory simulations of dislocations in aluminum (2009) (29)
Dissociative Adsorption of O2 on Al(111): The Role of Orientational Degrees of Freedom. (2015) (29)
Factors Governing Oxygen Vacancy Formation in Oxide Perovskites. (2021) (29)
Importance of open-shell effects in adhesion at metal-ceramic interfaces (2002) (29)
An Atomic Perspective of a Doped Metal-Oxide Interface †,‡ (2002) (29)
Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory. (2014) (29)
Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface (2018) (29)
Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu2ZnSnS4 (2016) (28)
Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory (2011) (28)
Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation (2015) (28)
Hydrogen-bonded cyclic water clusters nucleated on an oxide surface. (2014) (28)
Structure of and ion segregation to an alumina grain boundary: Implications for growth and creep (2008) (27)
Evaluating optimal U for 3d transition-metal oxides within the SCAN+ U framework (2020) (27)
Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions (2008) (27)
Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals. (2015) (27)
The C=C Double Bond of Tetrafluoroethylene (1988) (27)
First-principles study of the interfacial adhesion between Si O 2 and Mo Si 2 (2005) (27)
Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate. (2016) (27)
Exploring Ca–Ce–M–O (M = 3d Transition Metal) Oxide Perovskites for Solar Thermochemical Applications (2020) (27)
First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metals. (2005) (27)
Pseudospectral double excitation configuration interaction (1993) (27)
Coupled Quantum- Atomistic and Quantum-Continuum Mechanics Methods in Materials (2007) (26)
First-principles-derived kinetics of the reactions involved in low-temperature dimethyl ether oxidation (2008) (26)
Modeling the full monty: baring the nature of surfaces across time and space (2002) (26)
Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies (2013) (26)
Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory. (2019) (26)
Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory (2016) (25)
Application of GPS Technology to Monitor Traffic Intensity and Soil Impacts in a Forest Harvest Operation (1999) (25)
Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype (2012) (25)
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. (2020) (24)
Hot carrier multiplication in plasmonic photocatalysis (2021) (24)
Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory (2007) (24)
Comparison of S, Pt, and Hf adsorption on NiAl(1 1 0) (2006) (24)
Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces (2018) (24)
AB INITIO DERIVED KINETIC MONTE CARLO MODEL OF H2 DESORPTION FROM SI(100)-21 (1997) (24)
Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster (1993) (24)
Land Management Effects on Near‐Surface Soil Properties of Southeastern U.S. Coastal Plain Kandiudults (2010) (24)
Multiple time scale Hartree–Fock molecular dynamics (1993) (23)
Determining and Controlling the Stoichiometry of Cu2ZnSnS4 Photovoltaics: The Physics and Its Implications (2016) (23)
Ab initio-derived dynamics for F2 reactions with partially fluorinated Si(100) surfaces: Translational activation as a possible etching tool (1996) (23)
Local electronic structure around a single Kondo impurity. (2006) (23)
Spin-Dependent Pseudopotentials in the Solid State Environment (2003) (23)
Modeling Fischer-Tropsch chemistry: the thermochemistry and insertion kinetics of ClRuH(CH2) (1988) (23)
Methyl substitution in carbenes : lack of steric or hyperconjugative stabilization effects on the CH3CH singlet-triplet splitting (1993) (23)
Ab initio explanation of tunneling line shapes for the kondo impurity state. (2008) (23)
Soil change and loblolly pine (Pinus taeda) seedling growth following site preparation tillage in the Upper Coastal Plain of the southeastern United States (2007) (23)
Bond dissociation energies of C10 and C18 methyl esters from local multireference averaged-coupled pair functional theory. (2015) (22)
The Role of Surface-Bound Dihydropyridine Analogues in Pyridine-Catalyzed CO2 Reduction over Semiconductor Photoelectrodes (2017) (22)
Bonding and adhesion at the SiC/Fe interface. (2009) (22)
Describing metal surfaces and nanostructures with orbital-free density functional theory (2007) (22)
Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure (1998) (22)
Direct inversion in the iterative subspace‐induced acceleration of the ridge method for finding transition states (1995) (22)
Assessment of Loblolly Pine Decline in Central Alabama (2002) (22)
Nonadiabaticity in the iron bcc to hcp phase transformation. (2008) (21)
Valence Excited States in Large Molecules via Local Multireference Singles and Doubles Configuration Interaction. (2011) (21)
Effects of alloying on the chemistry of CO and H2S on Fe surfaces. (2005) (21)
An approach for using general soil physical condition-root growth relationships to predict seedling growth response to site preparation tillage in loblolly pine plantations (2006) (21)
Ductile processes at aluminium crack tips: comparison of orbital-free density functional theory with classical potential predictions (2011) (21)
A hybrid density functional theory study of the low‐temperature dimethyl ether combustion pathways. I: Chain‐propagation (2002) (21)
Liquid li structure and dynamics: A comparison between OFDFT and second nearest‐neighbor embedded‐atom method (2015) (20)
Ab initio study of electron and hole transport in pure and doped MnO and MnO:ZnO alloy (2013) (20)
Quantum mechanics based multiscale modeling of stress-induced phase transformations in iron (2006) (20)
F2 reaction dynamics with defective Si(100): defect-insensitive surface chemistry (1995) (20)
First principles study of bonding, adhesion, and electronic structure at the Cu2O(111)/ZnO101¯0 interface (2013) (20)
Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study (2016) (19)
Angular-momentum-dependent orbital-free density functional theory. (2013) (19)
Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin [111] Al Nanowires (2011) (19)
Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures. (2012) (19)
First-Principles Insights into Plasmon-Induced Catalysis. (2020) (19)
Hole Transport in Nonstoichiometric and Doped Wüstite (2012) (19)
First principles resonance widths for Li near an Al(001) surface: predictions of scattered ion neutralization probabilities. (2004) (18)
Atomic-Level Properties of Thermal Barrier Coatings: Characterization of Metal-Ceramic Interfaces (2001) (18)
Metal-metal bonding in Engel-Brewer intermetallics: "anomalous" charge transfer in zirconium-platinum (ZrPt3) (1993) (18)
Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory. (2021) (18)
Status in calculating electronic excited states in transition metal oxides from first principles. (2014) (18)
2-Pyridinide as an Active Catalytic Intermediate for CO2 Reduction on p-GaP Photoelectrodes: Lifetime and Selectivity. (2018) (18)
Time-dependent potential-functional embedding theory. (2014) (18)
Soil strength response of select soil disturbance classes on a wet pine flat in South Carolina (2007) (18)
Mechanism of enhanced broadening of the ionization level of Li outside transition metal surfaces (2006) (18)
Novel Solar Cell Materials: Insights from First-Principles (2018) (17)
Hydride Transfer at the GaP(110)/Solution Interface: Mechanistic Implications for CO2 Reduction Catalyzed by Pyridine (2017) (17)
Microkinetic model for pH- and potential-dependent oxygen evolution during water splitting on Fe-doped β-NiOOH (2020) (17)
Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets. (2018) (17)
Noninnocent Influence of Host β-NiOOH Redox Activity on Transition-Metal Dopants’ Efficacy as Active Sites in Electrocatalytic Water Oxidation (2020) (17)
Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si (2009) (17)
SOIL CARBON AND SOIL PHYSICAL PROPERTIES RESPONSE TO INCORPORATING MULCHED FOREST SLASH (2000) (17)
Ni and Al diffusion in Ni-rich NiAl and the effect of Pt additions (2010) (17)
Role of Na and Ca as Isovalent Dopants in Cu2ZnSnS4 Solar Cells (2019) (17)
Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals. (2015) (16)
Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001). (2018) (16)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
Ab Initio Unimolecular Reaction Kinetics of CH2C(═O)OCH3 and CH3C(═O)OCH2 Radicals. (2015) (16)
Correction to “Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles” (2015) (16)
Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials (2001) (16)
Toward an orbital-free density functional theory of transition metals based on an electron density decomposition (2012) (16)
Ab initio molecular dynamics of pseudorotating Li5 (1997) (16)
New Concepts and Modeling Strategies to Design and Evaluate Photo‐Electro‐Catalysts Based on Transition Metal Oxides (2013) (16)
Ab initio molecular dynamics of H2 desorption from Si(100)-2 × 1 (1997) (16)
Hydride Shuttle Formation and Reaction with CO2 on GaP(110). (2018) (16)
Influence of single atomic height steps on F2 reactions with Si(100)‐2×1 (1994) (15)
Density fitting of two-electron integrals in local multireference single and double excitation configuration interaction calculations (2010) (15)
Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular Systems. (2019) (15)
Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales (2009) (15)
Relationship Between Site Disturbance and Forest Harvesting Equipment Traffic (1998) (15)
Removal of the bottleneck in local correlation methods (1997) (15)
Density and Potential Functional Embedding: Theory and Practice (2017) (15)
Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111). (2020) (15)
Effect of Temperature on the Desorption of Lithium from Molybdenum(110) Surfaces: Implications for Fusion Reactor First Wall Materials. (2016) (15)
Effect of strain on thin film growth: deposition of Ni on Ag(100) (1992) (15)
Opinion: Quantum solutions for a sustainable energy future (2017) (15)
Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study (2015) (15)
Insight into selected reactions in low-temperature dimethyl ether combustion from Born-Oppenheimer molecular dynamics. (2006) (15)
Erratum: Interatomic potentials for hydrogen in α -iron based on density functional theory [Phys. Rev. B 79, 174101 (2009)] (2010) (14)
Soil response to skidder trafficking and slash application (2018) (14)
Interconversion pathways of the protonated β-ionone Schiff base: An ab initio molecular dynamics study (1999) (14)
Methylidene migratory insertion into an Ru―H bond (1987) (14)
Orbital-free density functional theory study of crystalline Li–Si alloys (2014) (14)
Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory. (2015) (14)
Breaking a dative bond with mechanical forces (2021) (14)
Extending density functional embedding theory for covalently bonded systems (2017) (14)
Spin-dependent pseudopotentials (1998) (14)
Klüner et al. Reply (2002) (14)
Ab initio explanation of the apparent violation of detailed balance for H2 adsorption/desorption from Si(100) (1996) (14)
Unveiling Structure—Property Relationships in Sr2Fe1.5Mo0.5O6‐δ, an Electrode Material for Symmetric Solid Oxide Fuel Cells. (2012) (13)
Why and How Carbon Dioxide Conversion to Methanol Happens on Functionalized Semiconductor Photoelectrodes. (2018) (13)
Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces (2009) (13)
Understanding and Tuning the Hydrogen Evolution Reaction on Pt-Covered Tungsten Carbide Cathodes (2016) (13)
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles. (2019) (13)
Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model. (2020) (13)
Error vector choice in direct inversion in the iterative subspace method (1996) (13)
Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn. (2018) (13)
First‐Principles Modeling of Electrochemical Water Oxidation on MnO:ZnO(001) (2014) (12)
Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding. (2017) (12)
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures (2008) (12)
Orbital‐based direct inversion in the iterative subspace for the generalized valence bond method (1995) (12)
Erratum: Orbital-free kinetic-energy functionals for the nearly free electron gas [Phys. Rev. B 58, 13 465 (1998)] (1999) (12)
Angular momentum dependent orbital-free density functional theory: Formulation and implementation (2014) (12)
Ultrasoft spin-dependent pseudopotentials. (2005) (12)
ASSESSMENT OF SOIL STRENGTH VARIABILITY IN A HARVESTED LOBLOLLY PINE PLANTATION IN THE PIEDMONT REGION OF ALABAMA, UNITED STATES* (2000) (12)
Stability of surface protons in pyridine-catalyzed CO2 reduction at p-GaP photoelectrodes. (2016) (12)
Linking chemical physics and surface science: thermochemistry of adsorbates from purely gas phase data (1990) (12)
Influence of surface band gaps on the lifetimes of charge transfer states (2006) (12)
Predicting magnetic quenching at the V(001) surface with spin-dependent pseudopotentials (2004) (11)
Loblolly pine growth and soil nutrient stocks eight years after forest slash incorporation (2009) (11)
Effect of dopants on alumina grain boundary sliding: implications for creep inhibition (2009) (11)
Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. (2017) (11)
Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests. (2017) (11)
Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field (2017) (11)
Using Biomass to Improve Site Quality and Carbon Sequestration (1998) (11)
Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction. (2011) (11)
The effect of platinum on diffusion kinetics in beta-NiAl: implications for thermal barrier coating lifetimes. (2009) (11)
Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory (2012) (11)
Quantum mechanical study of solid solution effects on dislocation nucleation during nanoindentation (2010) (10)
First-principles assessment of hole transport in pure and Li-doped NiO. (2015) (10)
IMPREGNATION OF BIO-OIL FROM SMALL DIAMETER PINE INTO WOOD FOR MOISTURE RESISTANCE (2011) (10)
STRIPS, CLEARCUTS, AND DEFERMENT CUTS: HARVEST COSTS AND SITE IMPACTS FOR ALTERNATIVE PRESCRIPTIONS IN UPLAND HARDWOODS (1997) (10)
Prediction of a highly activated state of CO adsorbed on an Al/Fe(100) bimetallic surface. (2006) (10)
Erratum: Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles [J. Chem. Phys. 118, 8982 (2003)] (2004) (10)
Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces (1996) (10)
Prescribed burning effects on the hydrologic behavior of gullies in the South Carolina Piedmont (2007) (10)
A nanoscale mechanism of fatigue in ionic solids. (2006) (10)
Reply to “Comment on ‘Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation’ ” (2015) (10)
Shear strength of chromia across multiple length scales: An LDA + U study (2009) (10)
Earth-abundant photocatalyst for H2 generation from NH3 with light-emitting diode illumination (2022) (10)
First Principles Assessment of Carbon Absorption into FeAl and Fe3Si: Toward Prevention of Cementite Formation and Metal Dusting of Steels (2010) (10)
Secondary Transition-Metal Dopants for Enhanced Electrochemical O2 Formation and Desorption on Fe-Doped β-NiOOH (2020) (10)
SOIL AND NUTRIENT LOSSES FOLLOWING SITE PREPARATION BURNING IN A HARVESTED LOBLOLLY PINE SITE (2003) (10)
STRUCTURES AND GROWTH MECHANISMS FOR HETEROEPITAXIAL FCC(111) THIN METAL FILMS (1995) (9)
Correction to “A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH” (2018) (9)
Revisiting competing paths in electrochemical CO2 reduction on copper via embedded correlated wavefunction theory. (2020) (9)
Numerical Challenges in a Cholesky‐Decomposed Local Correlation Quantum Chemistry Framework (2015) (9)
Sediment and Runoff Losses following Harvesting/Site Prep Operations on a Piedmont Soil in Alabama (2001) (9)
Mechanical Response of Aluminum Nanowires via Orbital-Free Density Functional Theory (2009) (9)
Generalized valence bond molecular dynamics at constant temperature (1996) (9)
Minimization of Periodic-Boundary-Induced Strain in Interface Simulations (1992) (9)
MODELING SEDIMENT TRANSPORT FROM AN OFF-ROAD VEHICLE TRAIL STREAM CROSSING USING WEPP MODEL (2005) (9)
Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene. (2017) (9)
Pseudospectral correlation methods on distributed memory parallel architectures (1995) (8)
Strategies to suppress cation vacancies in metal oxide alloys: consequences for solar energy conversion (2015) (8)
Production of Bio-oil from Underutilized Forest Biomass Using an Auger Reactor (2015) (8)
Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization (2015) (8)
Balancing Competing Reactions in Hydride Transfer Catalysis via Catalyst Surface Doping: The Ionization Energy Descriptor. (2019) (8)
Soil and nutrient loss following site preparation burning. (2000) (8)
TIMBER HARVESTING EFFECTS ON SPATIAL VARIABILITY OF SOUTHEASTERN U.S. PIEDMONT SOIL PROPERTIES (2002) (8)
FOREST SITE PREPARATION EFFECTS ON SOIL AND NUTRIENT LOSSES IN EAST TEXAS (2005) (8)
Mean-field theory of heteroepitaxial thin metal film morphologies (1994) (8)
CO2 Photoelectrochemical Reduction Catalyzed by a GaP(001) Photoelectrode (2021) (8)
Water adsorption on MnO:ZnO(001) — From single molecules to bilayer coverage (2013) (8)
Orbital-Resolved Imaging of the Adsorbed State of Pyridine on GaP(110) Identifies Sites Susceptible to Nucleophilic Attack (2015) (8)
Ab initio density functional theory + U predictions of the shear response of iron oxides (2010) (8)
Interaction Among Machine Traffic, Soil Physical Properties and Loblolly Pine Root Prolifereation in a Piedmont Soil (1997) (8)
Evaluation of site impacts associated with three silvicultural prescriptions in an upland hardwood stand in northern Alabama, USA (2006) (7)
Harvest traffic monitoring and soil physical response in a pine plantation (2000) (7)
Shared-memory parallelization of a local correlation multi-reference CI program (2014) (7)
Exchange-correlation functional challenges in modeling quaternary chalcogenides (2020) (7)
Potential Functional Embedding Theory with an Improved Kohn-Sham Inversion Algorithm. (2018) (7)
Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory (1998) (7)
Prediction and characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory (2017) (7)
First-principles dynamics along the reaction path of CH3CH2 + O2 → H2C=CH2 + HOO: Evidence for vibronic state mixing and neutral hydrogen transfer (2002) (7)
Erratum: First-principles-derived dynamics of a surface reaction: Fluorine etching of Si(100) (Physical Review Letters (1992) 69, 9) (1992) (7)
Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications (2017) (7)
Relationship between tillage intensity and initial growth of loblolly pine seedlings (2006) (6)
Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional. (2014) (6)
Kinetic energy density of nearly free electrons. II. Response functionals of the electron density (2019) (6)
Discovering Competing Electrocatalytic Mechanisms and Their Overpotentials: Automated Enumeration of Oxygen Evolution Pathways (2020) (6)
Reply to: Distinguishing thermal from non-thermal contributions to plasmonic hydrodefluorination (2022) (6)
Corrigendum to: Plasmon-Driven Dissociation of H2 on Gold Nanoclusters (2016) (6)
Kinetic energy density of nearly free electrons. I. Response functionals of the external potential (2019) (6)
First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination (2020) (6)
Thermodynamics of Electrical Double Layers with Electrostatic Correlations (2020) (6)
Coupled Effects of Temperature, Pressure, and pH on Water Oxidation Thermodynamics and Kinetics (2021) (6)
A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria (2020) (6)
Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections. (2021) (5)
Three-dimensional hole transport in nickel oxide by alloying with MgO or ZnO (2015) (5)
Cogongrass ( Imperata cylindrica ) affects above- and belowground processes in commercial loblolly pine ( Pinus taeda ) stands (2017) (5)
Dissociative Chemisorption of O 2 on Al ( 111 ) : Dynamics on a Correlated WaveFunction-Based Potential Energy Surface (2018) (5)
Optical Excitations in MnO and MnO:ZnO via Embedded CASPT2 Theory and Their Implications for Solar Energy Conversion (2013) (5)
Ab Initio Reaction Energetics of Phosgene Decomposition by Zn2+ and Ni Atoms: Implications for Gas Mask Filters† (2000) (5)
Direct H2S Decomposition by Plasmonic Photocatalysis: Efficient Remediation plus Sustainable Hydrogen Production (2022) (5)
U. S. National Combustion Meeting Organized by the Western States Section of the Combustion Institute and hosted by the University of Utah May 19-22, 2013 Theoretical assessment on reaction kinetics HCO and CH2OH unimolecular decomposition (2013) (5)
Theoretical Determination of Band Edge Alignments at the Water-CuInS2(112) Semiconductor Interface. (2017) (5)
libKEDF: An accelerated library of kinetic energy density functionals (2017) (5)
Limitations of ab initio molecular dynamics simulations of simple reactions: F + H2 as a prototype (1997) (5)
Adsorption of Al , O , Hf , Y , Pt , and S Atoms on rAl 2 O 3 ( 0001 ) (5)
Thermodynamic Evaluation of Trace-Amount Transition-Metal-Ion Doping in NiOOH Films (2018) (5)
Correlations and spatial variability of soil physical properties in harvested Piedmont forests. (2002) (5)
Direct minimization of the optimized effective problem based on efficient finite differences (2011) (4)
Site disturbances associated with alternative prescriptions in an upland hardwood forest of northern Alabama (1997) (4)
Bimetallic thermochemistry: Perturbations in M-H and M-C bonds due to the presence of M′ (1994) (4)
Impact of Harvesting on Sediment and Runoff Production on a Piedmont Site in Alabama (2000) (4)
Plasmonic Photocatalysis with Chemically and Spatially Specific Antenna-Dual Reactor Complexes. (2022) (4)
Leptographium terebrantis inoculation and associated crown symptoms and tree mortality in Pinus taeda (2021) (4)
Precise Control of Nanoscale Cu Etching via Gas-Phase Oxidation and Chemical Complexation (2021) (4)
Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy (1986) (4)
An efficient device for collecting soil samples for pesticide residue analysis (1980) (4)
Separability between valence and conduction bands in transition metal clusters (2004) (3)
Environmental Dynamics and Electron Transfer Reactions (1990) (3)
Orbital-free density functional theory study of amorphous Li–Si alloys and introduction of a simple density decomposition formalism (2016) (3)
Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces (2021) (3)
Correction to "Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals". (2015) (3)
Upper bound to the gradient-based kinetic energy density of noninteracting electrons in an external potential (2019) (3)
Optimizing kesterite solar cells from Cu2ZnSnS4 to Cu2CdGe(S,Se)4 (2021) (3)
Oxidation State of GaP Photoelectrode Surfaces Under Electrochemical Conditions for Photocatalytic CO2 Reduction. (2020) (3)
Density functional theory investigation of the electronic structure and defect chemistry of Sr 1− x K x FeO 3 (2016) (3)
Self-assembling of formic acid on the partially oxidized p(2 × 1) Cu(110) surface reconstruction at low coverages. (2019) (3)
Utilization of forest slash to sequester carbon in loblolly pine plantations in the lower coastal plain (2002) (3)
Optimal functionalization of a molecular electrocatalyst for hydride transfer (2019) (3)
Interactions of nitric oxide and carbon monoxide with palladium and platinum atoms [Erratum to document cited in CA114(14):129853g] (1991) (3)
Analysis of mechanical thinning productivity and cost for use at the wildland urban interface (2007) (3)
Reduced Scaling Electron Correlation Methods (2004) (3)
Charting C–C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction theory (2022) (2)
Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study (2019) (2)
Chemisorbed Intermediates on Metal and Semiconductor Surfaces (1987) (2)
Slash Incorporation for Amelioration of Site, Soil and Hydrologic Properties on Pocosins and Wet Flats in North Carolina (1999) (2)
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods. (2016) (2)
Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications (2019) (2)
Orbital-free density functional theory characterization of the β′−Mg2Al3 Samson phase (2018) (2)
Erratum: Prediction of Dislocation Nucleation during Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-Continuum Method (2008) (2)
Structure and adhesion of MoSi2/Ni interfaces: Evaluation of MoSi2 as an alternative bond coat alloy (2009) (2)
Reply to the comment on "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles", Phys. Rev. Lett., Vol. 86, 5954 (2001) (2002) (2)
O(N3) scaling of two‐electron integrals during molecular geometry optimization (1994) (2)
Erratum: First-principles characterization of Ni diffusion kinetics in β-NiAl [Phys. Rev. B 78, 184105 (2008)] (2009) (2)
Virtual Design and Testing of Materials: A Multiscale Approach (2006) (2)
Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics (2000) (2)
Minimizing Soil Impacts from Forest Operations (2011) (2)
IMPROVED LOWER BOUNDS FOR UNCERTAINTYLIKE RELATIONSHIPS IN MANY-BODY SYSTEMS (1999) (2)
Erratum: The effect of platinum on diffusion kinetics in β-NiAl: Implications for thermal barrier coating lifetimes (Chemical Physics Chemistry (2009) 10 (226-235)) (2009) (1)
Quantum Structural Methods for the Solid State and Surfaces (1999) (1)
Erosion response of a harvested piedmont loblolly pine plantation in Alabama: preliminary results (2013) (1)
Atomic origin of hysteresis during cyclic loading of Si due to bond rearrangements at the crack surfaces. (2005) (1)
AbstractAb initio H2 desorption pathways for H/Si(100): the role of SiH2(1) (1993) (1)
Ab initio Bond Strengths in Ethylene and Acetylene. (1990) (1)
DEP-Dots for 3D cell culture: low-cost, high-repeatability, effective 3D cell culture in multiple gel systems (2020) (1)
Temperature and composition dependent structures of SixGe1-x/Si and SixGe1-x/Ge superlattices (1993) (1)
Prediction of structure-dependent charge transfer rates for a Li atom outside a Si(0 0 1) surface (2007) (1)
Metal-Metal Bonding in Transition-Metal Clusters with Open d Shells : Pt 3 1197 (2001) (1)
Correction to Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2 (2013) (1)
Assessing soil impacts related to forest harvest operations (2011) (1)
Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)] (1993) (1)
Nutrition challenges of longleaf pine in the southeast (2009) (1)
Site Impacts Associated with Biomass Removals in Lower Alabama (2005) (1)
First-principles-derived dynamics of F 2 reactive scattering on Si ( 1 OO )-2 x 1 (1999) (1)
First Principles and Multiscale Modeling of Spallation and Erosion of Gun Tubes (2005) (1)
Methyl Substitution in Carbenes: Lack of Steric or Hyperconjugative Stabilization Effects on the CH3CH Singlet‐Triplet Splitting (1993) (1)
Generalized symmetric Rayleigh-Ritz procedure applied to the closed-shell Hartree-Fock problem (1999) (0)
New Methods for Treatment of Electron Correlation and Surface Dynamics (FY91 AASERT) (1994) (0)
Origin of the Barrier to Reactions of O2 on Al(111): Charge Transfer not Spin Selection (2012) (0)
First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110): 1. Thermodynamics (2022) (0)
Efficient optimal effective potential approach for pe- riodic plane-wave density functional theory (2013) (0)
Quantum Mechanical Evaluation of CZTS Properties for Photovoltaic Applications (2020) (0)
Water quality impacts from an ORV trail stream crossing in the Talladega National Forest, Alabama, USA (2005) (0)
Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods. (2022) (0)
Status and Challenges in Modeling Molecules and Materials for Energy Conversion Technologies - Invited (2009) (0)
Massively Parallel Complete Active Space Self Consistent Field Molecular Dynamics (1997) (0)
Metal Clusters: Dynamics and Structure (1993) (0)
Silicon Etching and Growth Mechanisms via Ab Initio - Derived Surface Dynamics. (1997) (0)
Ab initio reaction pathways for dissociative adsorption of dioxygen on Al (111) (2012) (0)
Paper No. 005017 Au Asae Meeting Presentation Soil An-d Nutrient Loss following Site Preparation Burning by Written for Presentation at the 2000 Asae Aunud International Meet& Sponsored by Asae (2000) (0)
Pushing the Envelope Beyond Standard Density Functional Theory for Simulations of Zero Emission Energy Materials (2017) (0)
Petascale orbital-free density functional theory enabled by small-box techniques (2016) (0)
Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH 3 on Si ( 100 )-2 × 1 † (1997) (0)
A New View of the Kondo Effect from an Ab Initio Embedded Configuration Interaction Theory (2007) (0)
Finesse in Quantum Chemistry: Accurate Energetics Relevant for Reaction Mechanisms (1987) (0)
Supporting Information Density Functional Theory Investigation of the Electronic Structure and Defect Chemistry of Sr1-xKxFeO3 (2016) (0)
Bonding in Transition-Metal-Methylene Complexes. Part 2. (RuCH2)+, a Complex Exhibiting Low-Lying Methylidene-like and Carbene-like States (1986) (0)
\textit{Ab initio} molecular dynamics study of liquid Li and interactions with deuterium and tritium (2013) (0)
Implementation of the Small Box Fast Fourier Transformation Method within Orbital-Free Density Functional Theory (2014) (0)
First-Principles Molecular Dynamics Simulation of a Liquid Li-Sn as a Plasma-Facing Component (2019) (0)
How Quantum Mechanics Can Help Solve the World's Energy Problems (2015) (0)
Bonding in Transition-Metal Methylene Complexes . 3 . Comparison of Cr and Ru Carbenes ; Prediction of Stable LnM ( CXY ) Systems ’ (2001) (0)
First-Principles Modeling of LaMO3 (M=Cr,Mn) Based Materials for Solid Oxide Fuel Cell Applications (2011) (0)
In the Footsteps of Irving Langmuir: Physical Chemistry in Service of Society (2017) (0)
(Invited) Gas-Phase Directional Etching of Copper Via Surface Oxidation and Chemical Complexation (2021) (0)
Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds. (2021) (0)
The Chromium Methylidene Cation : CrCH , ' (0)
Final Technical Report for Contract No. F49620-00-1-0054 (2002) (0)
First-Principles Insights into Oxygen Transport in Solid Oxide Fuel Cell Cathode Materials (2013) (0)
First-Principles Dynamics along the Reaction Path of CH 3 CH 2 + O 2 f H 2 C ) CH 2 + HOO : Evidence for Vibronic State Mixing and Neutral Hydrogen Transfer † (0)
Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts (2020) (0)
Surface Science Letters Prediction of structure-dependent charge transfer rates for a Li atom outside a Si(0 0 1) surface (2007) (0)
INVITED ARTICLE The melting point of lithium: an orbital-free first-principles molecular dynamics study (2013) (0)
Erratum: Erratum: Orbital-free kinetic-energy functionals for the nearly free electron gas (Physical Reviews B - Condensed Matter and Materials Physics (1998) 58 (13465)) (2001) (0)
Advances in Orbital-Free Density Functional Theory: Physics and Algorithms (2010) (0)
Two-dimensional Metallic Adlayers: Dispersion Versus Island Formation (1993) (0)
Full Configuration Interaction Molecular Dynamics of Na 2 and Na 3 Zhihua Liu ? (2001) (0)
Increased Hydrogen Production of Perovskite Solar Thermochemical Water Splitters by Joint Reduction on A and B Sites (2020) (0)
Final Technical Report for AFOSR Grant Number F49620-00-1-0054 (December 1, 1999 - November 30, 2002) (2002) (0)
Energy Frontier Research Centers: A View from Senior EFRC Representatives (2011 EFRC Summit, panel session) (2011) (0)
HARVEST TRAFFIC MONITORING AND SOIL PHYSICAL RESPONSE IN A PINE PLANTA'TION E. A. Carter and T.P. McDonald USDA Forest Service Auburn, Alabama (2005) (0)
An Integrated Methodology for Screening Hydrogen Evolution Reaction Catalysts: Pt/Mo2C as an Example (2021) (0)
Optimized Gaussian Basis Sets for Plane-Wave Compatible Calculations (2014) (0)
Structure, bonding, and adhesion of MoSi$_{2}$/Fe and SiO$_{2}$/MoSi$_{2}$ from first principles (2005) (0)
Bonding in Transition-Metal Methylene Complexes. Part 3. Comparison of Cr and Ru Carbenes. (1986) (0)
Embedding approaches for bulk systems using projector-augmented waves (2016) (0)
Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications (2023) (0)
Correlated Wavefunction Description of Kondo States on Metal Surfaces (2009) (0)
Invited) Mechanisms of (Photo)Electrochemical Reduction of Carbon Dioxide From First Principles (2013) (0)
Long Live Vinylidene ! A New View of the H 2 C d C : f HC t CH Rearrangement from ab Initio Molecular Dynamics (0)
Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables (2013) (0)
Observation of electron orbital signatures of single atoms within metal-phthalocyanines using atomic force microscopy (2023) (0)
Predicting the Birth of Dislocations in Metals using the Density Functional Theory Local Quasicontinuum Method (2004) (0)
Surface science and modeling studies of endothermic fuels catalysis. Final report, 1 August 1990-31 July 1993 (1993) (0)
First Principles and Multi-Scale Modeling of the Roles of Impurities and Dopants on Thermal Barrier Coating Failure (2007) (0)
Designing New Materials for Converting Solar Energy to Fuels via Quantum Mechanics (2014) (0)
Highly Selective Electrochemical Reduction of CO2 into Methane on Nanotwinned Cu (2023) (0)
Multi-scale modeling of the iron bcc arrow hcp martensitic phase transformation (2004) (0)
First-Principles Study of Sr2Fe2-xMoxO6 (SFMO) for Solid Oxide Fuel Cell Applications (2011) (0)
Transport in and chemistry on transition metal oxides for energy conversion (2012) (0)
First-principles molecular dynamics simulations of high-concentration deuterium implantation in liquid lithium (2015) (0)
Ab InRio Thermochemistry for Unsaturated C 2 Hydrocarbonst (2001) (0)
High Temperature Evolution of PtNiAl-Based Thermal Barrier Coatings from First Principles Simulations (2010) (0)
Entropic Driving Forces of Ferrites for Two-Step Thermochemical Water and Carbon Dioxide Splitting (2021) (0)
Ab initio molecular dynamics study of liquid Li surfaces exposed to deuterium (2013) (0)
PERSPECTIVE The technological and economic prospects for CO 2 utilisation and removal (2020) (0)
Ab Initio Study of a Carbene Insertion into a Metal-Hydrogen Bond (1986) (0)
First-principles study of the interfacial adhesion between SiO 2 and MoSi (2005) (0)
Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO2 Cluster from Embedded Multiconfigurational Excited-State Theory. (2021) (0)
Structure, Bonding, and Adhesion of Materials Interfaces With Density Functional Theory: Cr/Fe, SiC/Fe, MoSi2/Ni (2006) (0)
Oxidation, Nitridation, and Fluorine Etching of Si (1992) (0)
Embedding methods: application and development (2013) (0)
Soil carbon sequestration and changes in fungal and bacterial biomass following incorporation of forest residues q (2009) (0)
Keynote) Artificial Photosynthesis from First Principles (2017) (0)
A unified quantum mechanics embedding theory for materials and molecules (2012) (0)
Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory (2020) (0)
Orbital-free density functional theopry calculations of the properties of Al, Mg and Al-Mg phases (2003) (0)
Optimal U values for 3 d transition metal oxides within a SCAN+ U framework (2020) (0)
Oxygen Transport in Perovskite-Type Materials for SOFCs Cathodes: What Can We Learn from Quantum Mechanics (2014) (0)
Orbital-free density functional theory with atom-centered density matrices (2018) (0)
Erratum: Separability between valence and conduction bands in transition metal clusters: Erratum (2005) (0)
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer (2018) (0)
rescribed burning effects on the hydrologic behavior of gullies in the outh Carolina Piedmont arco (2007) (0)
A New Material for Solar Energy Conversion Devices (2013) (0)
Properties and Chemisorptive Reactivity of Transition Metal Clusters (1991) (0)
Toward an accurate and practical description of Xe/Cu(111) physisorption (2007) (0)
Density-Decomposed Orbital-Free Density Functional Theory for Covalent Systems and Application to Li-Si alloys (2014) (0)
First Principles Predictions of Gun Tube Erosion Chemistry and Possible Protective Coatings (2002) (0)
Soil response to skidder and dozer traffic as indicated by soil stress residuals (2015) (0)
Site disturbance and soil impacts resulting from mechanized thinning of upland hardwood stands in Southeastern Kentucky (2015) (0)
Long live vinylidene! A new view of the H(2)C=C: --> HC triple bond CH rearrangement from ab initio molecular dynamics. (2001) (0)
Supplemental Material for Angular Momentum Dependent Orbital Free Density Functional Theory (2013) (0)
Soil Disturbance and Site Impacts Related to a Thinning Operation in Kentucky (2010) (0)
New Methods for Treatment of Electron Correlation and Surface Dynamics. (1995) (0)
2005 American Conference on Theoretical Chemistry (2006) (0)
First-Principles Quantum Mechanics Assessment of Oxygen Diffusion in La1-xSrxMO3 (M=Fe, Co) Based Materials (2011) (0)
Relationship between ferroelectric polarization and stoichiometry of HfO2 surfaces (2021) (0)
Energy Sources , Part A : Recovery , Utilization , and Environmental Effects (2015) (0)

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