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Emily Ann Carter - Publications

Affiliations: 
Mechanical and Aerospace Engineering Princeton University, Princeton, NJ 
Area:
theoretical chemistry
Website:
http://www.princeton.edu/chemistry/faculty/associated/carter/
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358 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Wen X, Boyn JN, Martirez JMP, Zhao Q, Carter EA. Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions. Journal of Chemical Theory and Computation. PMID 39004994 DOI: 10.1021/acs.jctc.4c00558  0.661
2024 Govind Rajan A, Martirez JMP, Carter EA. Strongly facet-dependent activity of iron-doped β-nickel oxyhydroxide for the oxygen evolution reaction. Physical Chemistry Chemical Physics : Pccp. 26: 14721-14733. PMID 38716632 DOI: 10.1039/d4cp00315b  0.715
2022 Yuan Y, Zhou L, Robatjazi H, Bao JL, Zhou J, Bayles A, Yuan L, Lou M, Lou M, Khatiwada S, Carter EA, Nordlander P, Halas NJ. Earth-abundant photocatalyst for H generation from NH with light-emitting diode illumination. Science (New York, N.Y.). 378: 889-893. PMID 36423268 DOI: 10.1126/science.abn5636  0.638
2022 Zhao Q, Martirez JMP, Carter EA. Charting C-C coupling pathways in electrochemical CO reduction on Cu(111) using embedded correlated wavefunction theory. Proceedings of the National Academy of Sciences of the United States of America. 119: e2202931119. PMID 36306330 DOI: 10.1073/pnas.2202931119  0.356
2022 Zhao Q, Martirez JMP, Carter EA. Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods. The Journal of Physical Chemistry Letters. 13: 10282-10290. PMID 36305601 DOI: 10.1021/acs.jpclett.2c02444  0.316
2022 Yuan L, Zhou J, Zhang M, Wen X, Martirez JMP, Robatjazi H, Zhou L, Carter EA, Nordlander P, Halas NJ. Plasmonic Photocatalysis with Chemically and Spatially Specific Antenna-Dual Reactor Complexes. Acs Nano. PMID 36201312 DOI: 10.1021/acsnano.2c08191  0.537
2021 Long OY, Sai Gautam G, Carter EA. Assessing cathode property prediction exchange-correlation functionals with and without long-range dispersion corrections. Physical Chemistry Chemical Physics : Pccp. 23: 24726-24737. PMID 34709240 DOI: 10.1039/d1cp03163e  0.744
2021 Wexler RB, Gautam GS, Stechel EB, Carter EA. Factors Governing Oxygen Vacancy Formation in Oxide Perovskites. Journal of the American Chemical Society. 143: 13212-13227. PMID 34428909 DOI: 10.1021/jacs.1c05570  0.794
2021 Zhou L, Lou M, Bao JL, Zhang C, Liu JG, Martirez JMP, Tian S, Yuan L, Swearer DF, Robatjazi H, Carter EA, Nordlander P, Halas NJ. Hot carrier multiplication in plasmonic photocatalysis. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33972426 DOI: 10.1073/pnas.2022109118  0.648
2021 Zhao Q, Martirez JMP, Carter EA. Revisiting Understanding of Electrochemical CO Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory. Journal of the American Chemical Society. PMID 33851840 DOI: 10.1021/jacs.1c00880  0.386
2020 Martirez JMP, Bao JL, Carter EA. First-Principles Insights into Plasmon-Induced Catalysis. Annual Review of Physical Chemistry. PMID 33267646 DOI: 10.1146/annurev-physchem-061020-053501  0.662
2020 Gupta A, Govind Rajan A, Carter EA, Stone HA. Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model. Physical Review Letters. 125: 188004. PMID 33196271 DOI: 10.1103/PhysRevLett.125.188004  0.696
2020 Zhao Q, Zhang X, Martirez JMP, Carter EA. Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H Desorption from and CH Dissociation on Cu(111). Journal of Chemical Theory and Computation. PMID 33079552 DOI: 10.1021/acs.jctc.0c00341  0.393
2020 Zhao Q, Carter EA. Revisiting competing paths in electrochemical CO2 reduction on copper via embedded correlated wavefunction theory. Journal of Chemical Theory and Computation. PMID 32816491 DOI: 10.1021/Acs.Jctc.0C00583  0.481
2020 Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I, Brozell SR, Carter EA, Das A, Gidofalvi G, et al. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. The Journal of Chemical Physics. 152: 134110. PMID 32268762 DOI: 10.1063/1.5144267  0.383
2020 Xu S, Carter EA. Oxidation State of GaP Photoelectrode Surfaces Under Electrochemical Conditions for Photocatalytic CO Reduction. The Journal of Physical Chemistry. B. PMID 32097008 DOI: 10.1021/Acs.Jpcb.0C01236  0.338
2020 Govind Rajan A, Martirez JMP, Carter EA. Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials. Journal of the American Chemical Society. PMID 31961150 DOI: 10.1021/Jacs.9B13708  0.741
2020 Wexler RB, Gautam GS, Carter EA. Exchange-correlation functional challenges in modeling quaternary chalcogenides Physical Review B. 102. DOI: 10.1103/Physrevb.102.054101  0.759
2020 Zhou L, Martirez JMP, Finzel J, Zhang C, Swearer DF, Tian S, Robatjazi H, Lou M, Dong L, Henderson L, Christopher P, Carter EA, Nordlander P, Halas NJ. Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts Nature Energy. 5: 61-70. DOI: 10.1038/S41560-019-0517-9  0.308
2020 Martirez JMP, Carter EA. Secondary Transition-Metal Dopants for Enhanced Electrochemical O2 Formation and Desorption on Fe-Doped β-NiOOH Acs Energy Letters. 5: 962-967. DOI: 10.1021/Acsenergylett.9B02761  0.327
2020 Martirez JMP, Carter EA. Noninnocent Influence of Host β-NiOOH Redox Activity on Transition-Metal Dopants’ Efficacy as Active Sites in Electrocatalytic Water Oxidation Acs Catalysis. 10: 2720-2734. DOI: 10.1021/Acscatal.9B05092  0.341
2019 Xu S, Carter EA. Optimal functionalization of a molecular electrocatalyst for hydride transfer. Proceedings of the National Academy of Sciences of the United States of America. PMID 31659020 DOI: 10.1073/Pnas.1911948116  0.303
2019 Bao JL, Carter EA. Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles. Journal of the American Chemical Society. PMID 31393711 DOI: 10.1021/Jacs.9B06804  0.682
2019 Bao JL, Carter EA. Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory. Acs Nano. PMID 31393708 DOI: 10.1021/Acsnano.9B05030  0.721
2019 Li L, Carter EA. Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe Monolayers. Journal of the American Chemical Society. PMID 31244193 DOI: 10.1021/Jacs.9B04663  0.612
2019 Xu S, Carter EA. Balancing competing reactions in hydride transfer catalysis via catalyst surface doping: the ionization energy descriptor. Journal of the American Chemical Society. PMID 31146529 DOI: 10.1021/Jacs.9B02897  0.329
2019 Foerster B, Spata VA, Carter EA, Sönnichsen C, Link S. Plasmon damping depends on the chemical nature of the nanoparticle interface. Science Advances. 5: eaav0704. PMID 30915394 DOI: 10.1126/Sciadv.Aav0704  0.314
2019 Chen Z, Martirez JMP, Zahl P, Carter EA, Koel BE. Self-assembling of formic acid on the partially oxidized p(2 × 1) Cu(110) surface reconstruction at low coverages. The Journal of Chemical Physics. 150: 041720. PMID 30709261 DOI: 10.1063/1.5046697  0.332
2019 Witt WC, Carter EA. Kinetic energy density of nearly free electrons. II. Response functionals of the electron density Physical Review B. 100. DOI: 10.1103/Physrevb.100.125107  0.343
2019 Witt WC, Carter EA. Kinetic energy density of nearly free electrons. I. Response functionals of the external potential Physical Review B. 100. DOI: 10.1103/Physrevb.100.125106  0.357
2019 Berman S, Sai Gautam G, Carter EA. Role of Na and Ca as Isovalent Dopants in Cu2ZnSnS4 Solar Cells Acs Sustainable Chemistry & Engineering. 7: 5792-5800. DOI: 10.1021/Acssuschemeng.8B05348  0.301
2019 del Rio BG, de Jong EK, Carter EA. Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study Nuclear Materials and Energy. 18: 326-330. DOI: 10.1016/J.Nme.2019.01.027  0.304
2018 Zhang X, Carter EA. Subspace density matrix functional embedding theory: Theory, implementation, and applications to molecular systems. Journal of Chemical Theory and Computation. PMID 30576132 DOI: 10.1021/Acs.Jctc.8B00990  0.351
2018 Xu S, Carter EA. Theoretical Insights into Heterogeneous (Photo)electrochemical CO Reduction. Chemical Reviews. PMID 30561988 DOI: 10.1021/Acs.Chemrev.8B00481  0.303
2018 Martirez JMP, Carter EA. Unraveling Oxygen Evolution on Iron-Doped β-Nickel Oxyhydroxide: the Key Role of Highly Active Molecular-like Sites. Journal of the American Chemical Society. PMID 30543110 DOI: 10.1021/Jacs.8B12386  0.321
2018 Xu S, Li L, Carter EA. Why and how carbon dioxide conversion to methanol happens on functionalized semiconductor photoelectrodes. Journal of the American Chemical Society. PMID 30398873 DOI: 10.1021/Jacs.8B09946  0.582
2018 Del Rio BG, Chen M, González LE, Carter EA. Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn. The Journal of Chemical Physics. 149: 094504. PMID 30195300 DOI: 10.1063/1.5040697  0.311
2018 Chen LD, Bajdich M, Martirez JMP, Krauter CM, Gauthier JA, Carter EA, Luntz AC, Chan K, Nørskov JK. Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer. Nature Communications. 9: 3202. PMID 30097564 DOI: 10.1038/S41467-018-05511-Y  0.381
2018 Tkalych AJ, Martirez JMP, Carter EA. Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001). Physical Chemistry Chemical Physics : Pccp. PMID 29999072 DOI: 10.1039/C8Cp02849D  0.363
2018 Xu S, Carter EA. 2-pyridinide as an active catalytic intermediate for CO2 reduction on p-GaP photoelectrodes: Lifetime and selectivity. Journal of the American Chemical Society. PMID 29901999 DOI: 10.1021/Jacs.8B03774  0.305
2018 Yin R, Zhang Y, Libisch F, Carter EA, Guo H, Jiang B. Dissociative Chemisorption of O2 on Al(111): Dynamics on A Correlated Wavefunction Based Potential Energy Surface. The Journal of Physical Chemistry Letters. PMID 29843512 DOI: 10.1021/Acs.Jpclett.8B01470  0.386
2018 Lessio M, Senftle TP, Carter EA. Hydride Shuttle Formation and Reaction with CO2 on GaP(110). Chemsuschem. PMID 29624905 DOI: 10.1002/Cssc.201800037  0.685
2018 Spata VA, Carter EA. Mechanistic Insights into Photocatalyzed Hydrogen Desorption from Palladium Surfaces Assisted by Localized Surface Plasmon Resonances. Acs Nano. PMID 29558105 DOI: 10.1021/Acsnano.8B00352  0.381
2018 Zhang X, Carter EA. Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets. The Journal of Chemical Physics. 148: 034105. PMID 29352791 DOI: 10.1063/1.5005839  0.364
2018 Witt WC, del Rio BG, Dieterich JM, Carter EA. Orbital-free density functional theory for materials research Journal of Materials Research. 33: 777-795. DOI: 10.1557/Jmr.2017.462  0.341
2018 Sai Gautam G, Carter EA. Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.095401  0.386
2018 Zhuang HL, Chen M, Carter EA. Orbital-free density functional theory characterization of the β′−Mg2Al3 Samson phase Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.073603  0.629
2018 Tkalych AJ, Zhuang HL, Carter EA. Correction to “A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH” Acs Catalysis. 8: 6070-6070. DOI: 10.1021/Acscatal.8B01775  0.604
2018 Sai Gautam G, Senftle TP, Alidoust N, Carter EA. Novel Solar Cell Materials: Insights from First-Principles The Journal of Physical Chemistry C. 122: 27107-27126. DOI: 10.1021/Acs.Jpcc.8B08185  0.661
2018 Martirez JMP, Carter EA. Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces Chemistry of Materials. 30: 5205-5219. DOI: 10.1021/Acs.Chemmater.8B01866  0.309
2018 Sai Gautam G, Senftle TP, Carter EA. Understanding the Effects of Cd and Ag Doping in Cu2ZnSnS4 Solar Cells Chemistry of Materials. 30: 4543-4555. DOI: 10.1021/Acs.Chemmater.8B00677  0.66
2017 Martirez JMP, Carter EA. Prediction of a low-temperature N2 dissociation catalyst exploiting near-IR-to-visible light nanoplasmonics. Science Advances. 3: eaao4710. PMID 29291247 DOI: 10.1126/Sciadv.Aao4710  0.32
2017 Yu K, Carter EA. Extending density functional embedding theory for covalently bonded systems. Proceedings of the National Academy of Sciences of the United States of America. 114: E10861-E10870. PMID 29203675 DOI: 10.1073/Pnas.1712611114  0.62
2017 Senftle TP, Lessio M, Carter EA. The Role of Surface-Bound Dihydropyridine Analogues in Pyridine-Catalyzed CO2 Reduction over Semiconductor Photoelectrodes. Acs Central Science. 3: 968-974. PMID 28979938 DOI: 10.1021/Acscentsci.7B00233  0.695
2017 Senftle TP, Carter EA. The Holy Grail: Chemistry Enabling an Economically Viable CO2 Capture, Utilization, and Storage Strategy. Accounts of Chemical Research. 50: 472-475. PMID 28945424 DOI: 10.1021/Acs.Accounts.6B00479  0.639
2017 Del Rio BG, Dieterich JM, Carter EA. Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. Journal of Chemical Theory and Computation. PMID 28686438 DOI: 10.1021/Acs.Jctc.7B00565  0.32
2017 Zhang R, Bursi L, Cox JD, Cui Y, Krauter CM, Alabastri A, Manjavacas A, Calzolari A, Corni S, Molinari E, Carter EA, Garcia de Abajo FJ, Zhang H, Nordlander P. How to Identify Plasmons from the Optical Response of Nanostructures. Acs Nano. PMID 28651057 DOI: 10.1021/Acsnano.7B03421  0.315
2017 Senftle TP, Carter EA. Theoretical Determination of Band Edge Alignments at the Water-CuInS2(112) Semiconductor Interface. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28544847 DOI: 10.1021/Acs.Langmuir.7B00668  0.699
2017 Das A, Müller T, Plasser F, Krisiloff DB, Carter EA, Lischka H. Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene. Journal of Chemical Theory and Computation. PMID 28441477 DOI: 10.1021/Acs.Jctc.7B00156  0.355
2017 Dieterich JM, Witt WC, Carter EA. libKEDF: An accelerated library of kinetic energy density functionals. Journal of Computational Chemistry. PMID 28425568 DOI: 10.1002/Jcc.24806  0.397
2017 Martirez JM, Carter EA. Excited-State N2 Dissociation Pathway on Fe-Functionalized Au. Journal of the American Chemical Society. PMID 28267326 DOI: 10.1021/Jacs.6B12301  0.378
2017 Cheng J, Libisch F, Yu K, Chen M, Dieterich JM, Carter EA. Potential Functional Embedding Theory at the Correlated Wavefunction Level, Part I: Mixed Basis Set Embedding. Journal of Chemical Theory and Computation. PMID 28125228 DOI: 10.1021/Acs.Jctc.6B01010  0.579
2017 Cheng J, Yu K, Libisch F, Dieterich JM, Carter EA. Potential Functional Embedding Theory at the Correlated Wave Function Level, Part II: Error Sources and Performance Tests. Journal of Chemical Theory and Computation. PMID 28125226 DOI: 10.1021/Acs.Jctc.6B01011  0.609
2017 Vella JR, Chen M, Fürstenberg S, Stillinger FH, Carter EA, Debenedetti PG, Panagiotopoulos AZ. Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications Nuclear Fusion. 57: 116036. DOI: 10.1088/1741-4326/Aa7E0D  0.315
2017 Zhuang HL, Chen M, Carter EA. Prediction and characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory Modelling and Simulation in Materials Science and Engineering. 25: 075002. DOI: 10.1088/1361-651X/Aa7E0C  0.616
2017 Tkalych AJ, Zhuang HL, Carter EA. A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH Acs Catalysis. 7: 5329-5339. DOI: 10.1021/Acscatal.7B00999  0.64
2017 Lessio M, Dieterich JM, Carter EA. Hydride Transfer at the GaP(110)/Solution Interface: Mechanistic Implications for CO2 Reduction Catalyzed by Pyridine The Journal of Physical Chemistry C. 121: 17321-17331. DOI: 10.1021/Acs.Jpcc.7B05052  0.353
2016 Lessio M, Riplinger C, Carter EA. Stability of surface protons in pyridine-catalyzed CO2 reduction at p-GaP photoelectrodes. Physical Chemistry Chemical Physics : Pccp. 18: 26434-26443. PMID 27722691 DOI: 10.1039/C6Cp04272D  0.332
2016 Chen M, Jiang XW, Zhuang H, Wang LW, Carter EA. Petascale orbital-free density functional theory enabled by small-box algorithms. Journal of Chemical Theory and Computation. PMID 27145175 DOI: 10.1021/Acs.Jctc.6B00326  0.662
2016 Ritzmann AM, Dieterich JM, Carter EA. Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3-δ). Physical Chemistry Chemical Physics : Pccp. PMID 27079696 DOI: 10.1039/C6Cp01720G  0.37
2016 Chen M, Roszell J, Scoullos EV, Riplinger C, Koel BE, Carter EA. Effect of Temperature on the Desorption of Lithium from Molybdenum (110) Surfaces: Implications for Fusion Reactor First Wall Materials. The Journal of Physical Chemistry. B. PMID 27027820 DOI: 10.1021/Acs.Jpcb.6B02092  0.359
2016 Martirez JM, Carter EA. Thermodynamic Constraints in Using AuM (M= Fe, Co, Ni and Mo) Alloys as N2 Dissociation Catalysts: Functionalizing a Plasmon-Active Metal. Acs Nano. PMID 26831377 DOI: 10.1021/Acsnano.6B00085  0.329
2016 Zhou L, Zhang C, McClain M, Manjavacas A, Krauter CM, Tian S, Berg F, Everitt HO, Carter EA, Nordlander P, Halas NJ. Aluminum Nanocrystal as a Plasmonic Photocatalyst for Hydrogen Dissociation. Nano Letters. PMID 26799677 DOI: 10.1021/Acs.Nanolett.5B05149  0.335
2016 Tan T, Yang X, Ju Y, Carter EA. Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate. Physical Chemistry Chemical Physics : Pccp. PMID 26796249 DOI: 10.1039/C5Cp07282D  0.345
2016 Ritzmann AM, Dieterich JM, Carter EA. Density functional theory investigation of the electronic structure and defect chemistry of Sr1−xKxFeO3 Mrs Communications. 6: 145-150. DOI: 10.1557/Mrc.2016.23  0.359
2016 Zhuang H, Tkalych AJ, Carter EA. Understanding and Tuning the Hydrogen Evolution Reaction on Pt-Covered Tungsten Carbide Cathodes Journal of the Electrochemical Society. 163: F629-F636. DOI: 10.1149/2.0481607Jes  0.584
2016 Zhuang H, Chen M, Carter EA. Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory Physical Review Applied. 5. DOI: 10.1103/Physrevapplied.5.064021  0.625
2016 Xia J, Carter EA. Orbital-free density functional theory study of amorphous Li-Si alloys and introduction of a simple density decomposition formalism Modelling and Simulation in Materials Science and Engineering. 24. DOI: 10.1088/0965-0393/24/3/035014  0.388
2016 Lessio M, Senftle TP, Carter EA. Is the Surface Playing a Role during Pyridine-Catalyzed CO2 Reduction on p-GaP Photoelectrodes? Acs Energy Letters. 1: 464-468. DOI: 10.1021/Acsenergylett.6B00233  0.681
2016 Zhuang H, Tkalych AJ, Carter EA. Surface Energy as a Descriptor of Catalytic Activity The Journal of Physical Chemistry C. 120: 23698-23706. DOI: 10.1021/Acs.Jpcc.6B09687  0.657
2016 Senftle TP, Lessio M, Carter EA. Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO2 Reduction Chemistry of Materials. 28: 5799-5810. DOI: 10.1021/Acs.Chemmater.6B02084  0.685
2016 Yu K, Carter EA. Determining and Controlling the Stoichiometry of Cu2ZnSnS4 Photovoltaics: The Physics and Its Implications Chemistry of Materials. 28: 4415-4420. DOI: 10.1021/Acs.Chemmater.6B01612  0.548
2016 Yu K, Carter EA. Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu2ZnSnS4 Chemistry of Materials. 28: 864-869. DOI: 10.1021/Acs.Chemmater.5B04351  0.534
2015 Krisiloff DB, Krauter CM, Ricci FJ, Carter EA. Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory. Journal of Chemical Theory and Computation. 11: 5242-51. PMID 26574318 DOI: 10.1021/Acs.Jctc.5B00762  0.331
2015 Tan T, Yang X, Ju Y, Carter EA. Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals. Physical Chemistry Chemical Physics : Pccp. PMID 26536041 DOI: 10.1039/C5Cp06004D  0.317
2015 Tan T, Yang X, Ju Y, Carter EA. Ab Initio Unimolecular Reaction Kinetics of CH2C(═O)OCH3 and CH3C(═O)OCH2 Radicals. The Journal of Physical Chemistry. A. 119: 10553-62. PMID 26436475 DOI: 10.1021/Acs.Jpca.5B08331  0.347
2015 Lessio M, Carter EA. What Is the Role of Pyridinium in Pyridine-Catalyzed CO2 Reduction on p-GaP Photocathodes? Journal of the American Chemical Society. 137: 13248-51. PMID 26418845 DOI: 10.1021/Jacs.5B08639  0.324
2015 Tan T, Yang X, Ju Y, Carter EA. Ab Initio Reaction Kinetics of CH3OC(=O) and CH2OC(=O)H Radicals. The Journal of Physical Chemistry. B. PMID 26413728 DOI: 10.1021/Acs.Jpcb.5B07959  0.357
2015 Yu K, Libisch F, Carter EA. Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states. The Journal of Chemical Physics. 143: 102806. PMID 26373999 DOI: 10.1063/1.4922260  0.602
2015 Cheng J, Libisch F, Carter EA. Dissociative Adsorption of O2 on Al(111): The Role of Orientational Degrees of Freedom. The Journal of Physical Chemistry Letters. 6: 1661-5. PMID 26263330 DOI: 10.1021/Acs.Jpclett.5B00597  0.307
2015 Keith JA, Carter EA. Correction to "Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles". The Journal of Physical Chemistry Letters. 6: 568. PMID 26261980 DOI: 10.1021/Acs.Jpclett.5B00170  0.722
2015 Alidoust N, Carter EA. First-principles assessment of hole transport in pure and Li-doped NiO. Physical Chemistry Chemical Physics : Pccp. PMID 26100512 DOI: 10.1039/C5Cp03429A  0.336
2015 Oyeyemi VB, Dieterich JM, Krisiloff DB, Tan T, Carter EA. Bond dissociation energies of C10 and C18 methyl esters from local multireference averaged-coupled pair functional theory. The Journal of Physical Chemistry. A. 119: 3429-39. PMID 25775253 DOI: 10.1021/Jp512974K  0.338
2015 Xia J, Carter EA. Reply to "comment on 'Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation'" Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.117102  0.336
2015 Xia J, Carter EA. Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.045124  0.416
2015 Alidoust N, Carter EA. Three-dimensional hole transport in nickel oxide by alloying with MgO or ZnO Journal of Applied Physics. 118. DOI: 10.1063/1.4935478  0.304
2015 Yu K, Libisch F, Carter EA. Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states Journal of Chemical Physics. 143. DOI: 10.1063/1.4922260  0.511
2015 Keith JA, Carter EA. Correction to "Theoretical insights into electrochemical CO2 reduction mechanisms catalyzed by surface-bound nitrogen heterocycles" Journal of Physical Chemistry Letters. 6: 568. DOI: 10.1021/acs.jpclett.5b00170  0.704
2015 Kronawitter CX, Lessio M, Zahl P, Muñoz-García AB, Sutter P, Carter EA, Koel BE. Orbital-Resolved Imaging of the Adsorbed State of Pyridine on GaP(110) Identifies Sites Susceptible to Nucleophilic Attack Journal of Physical Chemistry C. 119: 28917-28924. DOI: 10.1021/Acs.Jpcc.5B08659  0.405
2015 Tkalych AJ, Yu K, Carter EA. Structural and Electronic Features of β-Ni(OH)2 and β-NiOOH from First Principles Journal of Physical Chemistry C. 119: 24315-24322. DOI: 10.1021/Acs.Jpcc.5B08481  0.533
2015 Kronawitter CX, Lessio M, Zhao P, Riplinger C, Boscoboinik A, Starr DE, Sutter P, Carter EA, Koel BE. Observation of Surface-Bound Negatively Charged Hydride and Hydroxide on GaP(110) in H2O Environments Journal of Physical Chemistry C. 119: 17762-17772. DOI: 10.1021/Acs.Jpcc.5B05361  0.327
2015 Riplinger C, Carter EA. Cooperative Effects in Water Binding to Cuprous Oxide Surfaces Journal of Physical Chemistry C. 119: 9311-9323. DOI: 10.1021/Acs.Jpcc.5B00383  0.344
2015 Yu K, Carter EA. A strategy to stabilize kesterite CZTS for high-performance solar cells Chemistry of Materials. 27: 2920-2927. DOI: 10.1021/Acs.Chemmater.5B00172  0.571
2015 Keith JA, Muñoz-García AB, Lessio M, Carter EA. Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes Topics in Catalysis. 58: 46-56. DOI: 10.1007/S11244-014-0341-1  0.739
2015 Toroker MC, Carter EA. Strategies to suppress cation vacancies in metal oxide alloys: consequences for solar energy conversion Journal of Materials Science. 50. DOI: 10.1007/S10853-015-9113-Y  0.317
2015 Chen M, Vella JR, Panagiotopoulos AZ, Debenedetti PG, Stillinger FH, Carter EA. Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method Aiche Journal. DOI: 10.1002/Aic.14795  0.329
2014 Oyeyemi VB, Krisiloff DB, Keith JA, Libisch F, Pavone M, Carter EA. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons. The Journal of Chemical Physics. 140: 044317. PMID 25669533 DOI: 10.1063/1.4862159  0.754
2014 Kronawitter CX, Riplinger C, He X, Zahl P, Carter EA, Sutter P, Koel BE. Hydrogen-bonded cyclic water clusters nucleated on an oxide surface. Journal of the American Chemical Society. 136: 13283-8. PMID 25180459 DOI: 10.1021/Ja5056214  0.346
2014 Muñoz-García AB, Ritzmann AM, Pavone M, Keith JA, Carter EA. Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics. Accounts of Chemical Research. 47: 3340-8. PMID 24972154 DOI: 10.1021/Ar4003174  0.751
2014 Libisch F, Huang C, Carter EA. Embedded correlated wavefunction schemes: theory and applications. Accounts of Chemical Research. 47: 2768-75. PMID 24873211 DOI: 10.1021/Ar500086H  0.549
2014 Shin I, Carter EA. Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors. The Journal of Chemical Physics. 140: 18A531. PMID 24832339 DOI: 10.1063/1.4869867  0.648
2014 Suthirakun S, Ammal SC, Muñoz-García AB, Xiao G, Chen F, zur Loye HC, Carter EA, Heyden A. Theoretical investigation of H2 oxidation on the Sr2Fe(1.5)Mo(0.5)O6 (001) perovskite surface under anodic solid oxide fuel cell conditions. Journal of the American Chemical Society. 136: 8374-86. PMID 24826843 DOI: 10.1021/Ja502629J  0.347
2014 Oyeyemi VB, Keith JA, Carter EA. Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory. The Journal of Physical Chemistry. A. 118: 3039-50. PMID 24708179 DOI: 10.1021/Jp501636R  0.733
2014 Huang C, Libisch F, Peng Q, Carter EA. Time-dependent potential-functional embedding theory. The Journal of Chemical Physics. 140: 124113. PMID 24697430 DOI: 10.1063/1.4869538  0.459
2014 Yu K, Carter EA. Communication: comparing ab initio methods of obtaining effective U parameters for closed-shell materials. The Journal of Chemical Physics. 140: 121105. PMID 24697417 DOI: 10.1063/1.4869718  0.586
2014 Alidoust N, Toroker MC, Carter EA. Revisiting photoemission and inverse photoemission spectra of nickel oxide from first principles: implications for solar energy conversion. The Journal of Physical Chemistry. B. 118: 7963-71. PMID 24689856 DOI: 10.1021/Jp500878S  0.388
2014 Oyeyemi VB, Keith JA, Carter EA. Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations. The Journal of Physical Chemistry. A. 118: 7392-403. PMID 24621192 DOI: 10.1021/Jp412727W  0.724
2014 Bendavid LI, Carter EA. Status in calculating electronic excited states in transition metal oxides from first principles. Topics in Current Chemistry. 347: 47-98. PMID 24488486 DOI: 10.1007/128_2013_503  0.812
2014 Alidoust N, Toroker MC, Keith JA, Carter EA. Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion. Chemsuschem. 7: 195-201. PMID 24265209 DOI: 10.1002/Cssc.201300595  0.734
2014 Ke Y, Libisch F, Xia J, Carter EA. Angular momentum dependent orbital-free density functional theory: Formulation and implementation Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.155112  0.433
2014 Ritzmann AM, Pavone M, Muñoz-García AB, Keith JA, Carter EA. Ab initio DFT+U analysis of oxygen transport in LaCoO3: The effect of Co3+ magnetic states Journal of Materials Chemistry A. 2: 8060-8074. DOI: 10.1039/C4Ta00801D  0.739
2014 Kronawitter CX, Zegkinoglou I, Shen SH, Liao P, Cho IS, Zandi O, Liu YS, Lashgari K, Westin G, Guo JH, Himpsel FJ, Carter EA, Zheng XL, Hamann TW, Koel BE, et al. Titanium incorporation into hematite photoelectrodes: Theoretical considerations and experimental observations Energy and Environmental Science. 7: 3100-3121. DOI: 10.1039/C4Ee01066C  0.563
2014 Pavone M, Muñoz-García AB, Ritzmann AM, Carter EA. First-principles study of lanthanum strontium manganite: Insights into electronic structure and oxygen vacancy formation Journal of Physical Chemistry C. 118: 13346-13356. DOI: 10.1021/Jp500352H  0.375
2014 Xia J, Carter EA. Orbital-free density functional theory study of crystalline Li-Si alloys Journal of Power Sources. 254: 62-72. DOI: 10.1016/J.Jpowsour.2013.12.097  0.407
2014 Shin I, Carter EA. Simulations of dislocation mobility in magnesium from first principles International Journal of Plasticity. 60: 58-70. DOI: 10.1016/J.Ijplas.2014.04.002  0.595
2014 Chen M, Xia J, Huang C, Dieterich JM, Hung L, Shin I, Carter EA. Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations Computer Physics Communications. DOI: 10.1016/J.Cpc.2014.12.021  0.765
2014 Shin I, Carter EA. First-principles simulations of plasticity in body-centered-cubic magnesium-lithium alloys Acta Materialia. 64: 198-207. DOI: 10.1016/J.Actamat.2013.10.030  0.61
2014 Kanan DK, Keith JA, Carter EA. First-Principles Modeling of Electrochemical Water Oxidation on MnO:ZnO(001) Chemelectrochem. 1: 407-415. DOI: 10.1002/celc.201300089  0.762
2013 Bendavid LI, Carter EA. First-principles predictions of the structure, stability, and photocatalytic potential of Cu2O surfaces. The Journal of Physical Chemistry. B. 117: 15750-60. PMID 24138294 DOI: 10.1021/Jp406454C  0.808
2013 Keith JA, Grice KA, Kubiak CP, Carter EA. Elucidation of the selectivity of proton-dependent electrocatalytic CO2 reduction by fac-Re(bpy)(CO)3Cl. Journal of the American Chemical Society. 135: 15823-9. PMID 24053131 DOI: 10.1021/Ja406456G  0.735
2013 Ke Y, Libisch F, Xia J, Wang LW, Carter EA. Angular-momentum-dependent orbital-free density functional theory. Physical Review Letters. 111: 066402. PMID 23971595 DOI: 10.1103/Physrevlett.111.066402  0.427
2013 Benson EE, Sampson MD, Grice KA, Smieja JM, Froehlich JD, Friebel D, Keith JA, Carter EA, Nilsson A, Kubiak CP. The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry. Angewandte Chemie (International Ed. in English). 52: 4841-4. PMID 23526656 DOI: 10.1002/Anie.201209911  0.737
2013 Muñoz-García AB, Pavone M, Ritzmann AM, Carter EA. Oxide ion transport in Sr2Fe1.5Mo0.5O(6-δ), a mixed ion-electron conductor: new insights from first principles modeling. Physical Chemistry Chemical Physics : Pccp. 15: 6250-9. PMID 23515470 DOI: 10.1039/C3Cp50995H  0.359
2013 Mukherjee S, Libisch F, Large N, Neumann O, Brown LV, Cheng J, Lassiter JB, Carter EA, Nordlander P, Halas NJ. Hot electrons do the impossible: plasmon-induced dissociation of H2 on Au. Nano Letters. 13: 240-7. PMID 23194158 DOI: 10.1021/Nl303940Z  0.321
2013 Liao P, Carter EA. New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides. Chemical Society Reviews. 42: 2401-22. PMID 23111395 DOI: 10.1039/C2Cs35267B  0.579
2013 Ritzmann AM, Muñoz-García AB, Pavone M, Keith JA, Carter EA. Ab initio evaluation of oxygen diffusivity in LaFeO3: The role of lanthanum vacancies Mrs Communications. 3: 161-166. DOI: 10.1557/Mrc.2013.28  0.73
2013 Libisch F, Cheng J, Carter EA. Electron-transfer-induced dissociation of H2 on gold nanoparticles: Excited-state potential energy surfaces via embedded correlated wavefunction theory Zeitschrift Fur Physikalische Chemie. 227: 1455-1466. DOI: 10.1524/Zpch.2013.0406  0.33
2013 Shin I, Carter EA. Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.064106  0.601
2013 Chen M, Hung L, Huang C, Xia J, Carter EA. The melting point of lithium: An orbital-free first-principles molecular dynamics study Molecular Physics. 111: 3448-3456. DOI: 10.1080/00268976.2013.828379  0.629
2013 Kanan DK, Carter EA. Ab initio study of electron and hole transport in pure and doped MnO and MnO:ZnO alloy Journal of Materials Chemistry A. 1: 9246-9256. DOI: 10.1039/C3Ta11265A  0.795
2013 Keith JA, Carter EA. Electrochemical reactivities of pyridinium in solution: Consequences for CO2 reduction mechanisms Chemical Science. 4: 1490-1496. DOI: 10.1039/C3Sc22296A  0.73
2013 Toroker MC, Carter EA. Transition metal oxide alloys as potential solar energy conversion materials Journal of Materials Chemistry A. 1: 2474-2484. DOI: 10.1039/C2Ta00816E  0.352
2013 Keith JA, Carter EA. Theoretical insights into electrochemical CO2 reduction mechanisms catalyzed by surface-bound nitrogen heterocycles Journal of Physical Chemistry Letters. 4: 4058-4063. DOI: 10.1021/Jz4021519  0.734
2013 Bendavid LI, Carter EA. CO2 adsorption on Cu2O(111): A DFT+U and DFT-D study Journal of Physical Chemistry C. 117: 26048-26059. DOI: 10.1021/Jp407468T  0.783
2013 Kanan DK, Carter EA. Optical excitations in MnO and MnO:ZnO via embedded CASPT2 theory and their implications for solar energy conversion Journal of Physical Chemistry C. 117: 13816-13826. DOI: 10.1021/Jp4024475  0.79
2013 Keith JA, Carter EA. Correction to Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2 Journal of the American Chemical Society. 135: 7386-7386. DOI: 10.1021/Ja402838U  0.71
2013 Ritzmann AM, Muñoz-García AB, Pavone M, Keith JA, Carter EA. Ab Initio DFT+U analysis of oxygen vacancy formation and migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50) Chemistry of Materials. 25: 3011-3019. DOI: 10.1021/Cm401052W  0.736
2013 Isseroff LY, Carter EA. Electronic structure of pure and doped cuprous oxide with copper vacancies: Suppression of trap states Chemistry of Materials. 25: 253-265. DOI: 10.1021/Cm3040278  0.413
2013 Bendavid LI, Carter EA. First principles study of bonding, adhesion, and electronic structure at the Cu2O(111)/ZnO 10 1 ̄ 0 interface Surface Science. 618: 62-71. DOI: 10.1016/J.Susc.2013.07.027  0.809
2013 Kanan DK, Keith JA, Carter EA. Water adsorption on MnO:ZnO(001) - From single molecules to bilayer coverage Surface Science. 617: 218-224. DOI: 10.1016/J.Susc.2013.07.023  0.778
2012 Keith JA, Carter EA. Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals. Journal of Chemical Theory and Computation. 8: 3187-3206. PMID 26605730 DOI: 10.1021/Ct300295G  0.752
2012 Oyeyemi VB, Keith JA, Pavone M, Carter EA. Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures. The Journal of Physical Chemistry Letters. 3: 289-93. PMID 26285841 DOI: 10.1021/Jz201564G  0.75
2012 Libisch F, Huang C, Liao P, Pavone M, Carter EA. Origin of the energy barrier to chemical reactions of O2 on Al(111): evidence for charge transfer, not spin selection. Physical Review Letters. 109: 198303. PMID 23215432 DOI: 10.1103/Physrevlett.109.198303  0.664
2012 Muñoz-García AB, Carter EA. Non-innocent dissociation of H2O on GaP(110): implications for electrochemical reduction of CO2. Journal of the American Chemical Society. 134: 13600-3. PMID 22873747 DOI: 10.1021/Ja3063106  0.386
2012 Tan T, Pavone M, Krisiloff DB, Carter EA. Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals. The Journal of Physical Chemistry. A. 116: 8431-43. PMID 22830521 DOI: 10.1021/Jp304811Z  0.335
2012 Liao P, Keith JA, Carter EA. Water oxidation on pure and doped hematite (0001) surfaces: prediction of Co and Ni as effective dopants for electrocatalysis. Journal of the American Chemical Society. 134: 13296-309. PMID 22788792 DOI: 10.1021/Ja301567F  0.792
2012 Keith JA, Carter EA. Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2. Journal of the American Chemical Society. 134: 7580-3. PMID 22524790 DOI: 10.1021/Ja300128E  0.747
2012 Muñoz-García AB, Bugaris DE, Pavone M, Hodges JP, Huq A, Chen F, zur Loye HC, Carter EA. Unveiling structure-property relationships in Sr2Fe(1.5)Mo(0.5)O(6-δ), an electrode material for symmetric solid oxide fuel cells. Journal of the American Chemical Society. 134: 6826-33. PMID 22449102 DOI: 10.1021/Ja300831K  0.332
2012 Xia J, Huang C, Shin I, Carter EA. Can orbital-free density functional theory simulate molecules? The Journal of Chemical Physics. 136: 084102. PMID 22380027 DOI: 10.1063/1.3685604  0.702
2012 Krisiloff DB, Carter EA. Approximately size extensive local Multireference Singles and Doubles Configuration Interaction. Physical Chemistry Chemical Physics : Pccp. 14: 7710-7. PMID 22358179 DOI: 10.1039/C2Cp23757A  0.337
2012 Carter EA, Goddard WA. Bonding in transition-metal-methylene complexes. 2. (RuCH2)+, a complex exhibiting low-lying methylidene-like and carbene-like states. Journal of the American Chemical Society. 108: 2180-91. PMID 22175557 DOI: 10.1021/Ja00269A010  0.516
2012 Hung L, Huang C, Carter EA. Preconditioners and electron density optimization in orbital-free density functional theory Communications in Computational Physics. 12: 135-161. DOI: 10.4208/Cicp.190111.090911A  0.656
2012 Libisch F, Huang C, Liao P, Pavone M, Carter EA. Origin of the energy barrier to chemical reactions of O 2 on Al(111): Evidence for charge transfer, not spin selection Physical Review Letters. 109. DOI: 10.1103/PhysRevLett.109.198303  0.55
2012 Xia J, Carter EA. Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.235109  0.418
2012 Huang C, Carter EA. Toward an orbital-free density functional theory of transition metals based on an electron density decomposition Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.045126  0.527
2012 Shin I, Carter EA. Orbital-free density functional theory simulations of dislocations in magnesium Modelling and Simulation in Materials Science and Engineering. 20. DOI: 10.1088/0965-0393/20/1/015006  0.627
2012 Liao P, Carter EA. Hole transport in pure and doped hematite Journal of Applied Physics. 112. DOI: 10.1063/1.4730634  0.547
2012 Oyeyemi VB, Keith JA, Pavone M, Carter EA. Insufficient Hartree-Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures Journal of Physical Chemistry Letters. 3: 289-293. DOI: 10.1021/jz201564g  0.709
2012 Toroker MC, Carter EA. Hole transport in nonstoichiometric and doped wüstite Journal of Physical Chemistry C. 116: 17403-17413. DOI: 10.1021/Jp3047664  0.304
2012 Kanan DK, Carter EA. Band gap engineering of MnO via ZnO alloying: A potential new visible-light photocatalyst Journal of Physical Chemistry C. 116: 9876-9887. DOI: 10.1021/Jp300590D  0.788
2012 Keith JA, Carter EA. Quantum chemical benchmarking, validation, and prediction of acidity constants for substituted pyridinium ions and pyridinyl radicals Journal of Chemical Theory and Computation. 8: 3187-3206. DOI: 10.1021/ct300295g  0.683
2012 Kanan DK, Sharifzadeh S, Carter EA. Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype Chemical Physics Letters. 519: 18-24. DOI: 10.1016/J.Cplett.2011.11.003  0.812
2011 Chwee TS, Carter EA. Valence Excited States in Large Molecules via Local Multireference Singles and Doubles Configuration Interaction. Journal of Chemical Theory and Computation. 7: 103-111. PMID 26606223 DOI: 10.1021/Ct100486Q  0.732
2011 Huang C, Carter EA. Potential-functional embedding theory for molecules and materials. The Journal of Chemical Physics. 135: 194104. PMID 22112063 DOI: 10.1063/1.3659293  0.508
2011 Oyeyemi VB, Pavone M, Carter EA. Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3354-64. PMID 22052831 DOI: 10.1002/Cphc.201100447  0.383
2011 Toroker MC, Kanan DK, Alidoust N, Isseroff LY, Liao P, Carter EA. First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes. Physical Chemistry Chemical Physics : Pccp. 13: 16644-54. PMID 21853210 DOI: 10.1039/C1Cp22128K  0.794
2011 Liao P, Carter EA. Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark. Physical Chemistry Chemical Physics : Pccp. 13: 15189-99. PMID 21761032 DOI: 10.1039/C1Cp20829B  0.609
2011 Huang C, Pavone M, Carter EA. Quantum mechanical embedding theory based on a unique embedding potential. The Journal of Chemical Physics. 134: 154110. PMID 21513378 DOI: 10.1063/1.3577516  0.511
2011 Liao P, Toroker MC, Carter EA. Electron transport in pure and doped hematite. Nano Letters. 11: 1775-81. PMID 21425839 DOI: 10.1021/Nl200356N  0.54
2011 Huang C, Carter EA. Direct minimization of the optimized effective problem based on efficient finite differences Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.165122  0.363
2011 Hung L, Carter EA. Ductile processes at aluminium crack tips: Comparison of orbital-free density functional theory with classical potential predictions Modelling and Simulation in Materials Science and Engineering. 19. DOI: 10.1088/0965-0393/19/4/045002  0.56
2011 Marino KA, Hinnemann B, Carter EA. Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory Proceedings of the National Academy of Sciences of the United States of America. 108: 5480-5487. DOI: 10.1073/Pnas.1102426108  0.76
2011 Pavone M, Ritzmann AM, Carter EA. Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials Energy and Environmental Science. 4: 4933-4937. DOI: 10.1039/C1Ee02377B  0.31
2011 Milas I, Hinnemann B, Carter EA. Diffusion of Al, O, Pt, Hf, and y atoms on α-Al2O 3(0001): Implications for the role of alloying elements in thermal barrier coatings Journal of Materials Chemistry. 21: 1447-1456. DOI: 10.1039/C0Jm02212H  0.314
2011 Liao P, Carter EA. Optical excitations in hematite (α-Fe2O3) via embedded cluster models: A CASPT2 study Journal of Physical Chemistry C. 115: 20795-20805. DOI: 10.1021/Jp206991V  0.563
2011 Hung L, Carter EA. Orbital-free DFT simulations of elastic response and tensile yielding of ultrathin [111] Al nanowires Journal of Physical Chemistry C. 115: 6269-6276. DOI: 10.1021/Jp112196T  0.566
2011 Muñoz-García AB, Pavone M, Carter EA. Effect of antisite defects on the formation of oxygen vacancies in sr 2femoo6: Implications for ion and electron transport Chemistry of Materials. 23: 4525-4536. DOI: 10.1021/Cm201799C  0.322
2011 Toroker MC, Kanan D, Alidoust N, Isseroff L, Liao P, Carter EA. Ab-initio calculation of band positions for transition metal oxides reveals potential materials for photoelectrochemistry Acs National Meeting Book of Abstracts.  0.789
2010 Chwee TS, Carter EA. Cholesky decomposition within local multireference singles and doubles configuration interaction. The Journal of Chemical Physics. 132: 074104. PMID 20170212 DOI: 10.1063/1.3315419  0.749
2010 Johnson DF, Carter EA. Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion Journal of Materials Research. 25: 315-327. DOI: 10.1557/Jmr.2010.0036  0.339
2010 Ramasubramaniam A, Itakura M, Carter EA. Erratum: Interatomic potentials for hydrogen inα–iron based on density functional theory [Phys. Rev. B79, 174101 (2009)] Physical Review B. 81. DOI: 10.1103/Physrevb.81.099902  0.337
2010 Huang C, Carter EA. Nonlocal orbital-free kinetic energy density functional for semiconductors Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.045206  0.52
2010 Peng Q, Zhang X, Huang C, Carter EA, Lu G. Quantum mechanical study of solid solution effects on dislocation nucleation during nanoindentation Modelling and Simulation in Materials Science and Engineering. 18. DOI: 10.1088/0965-0393/18/7/075003  0.442
2010 Chwee TS, Carter EA. Density fitting of two-electron integrals in local multireference single and double excitation configuration interaction calculations Molecular Physics. 108: 2519-2526. DOI: 10.1080/00268976.2010.508052  0.77
2010 Liao P, Carter EA. Ab initio DFT + U predictions of tensile properties of iron oxides Journal of Materials Chemistry. 20: 6703-6719. DOI: 10.1039/C0Jm01199A  0.56
2010 Johnson DF, Carter EA. First principles assessment of carbon absorption into FeAl and Fe 3Si: Toward prevention of cementite formation and metal dusting of steels Journal of Physical Chemistry C. 114: 4436-4444. DOI: 10.1021/Jp907883H  0.328
2010 Marino KA, Carter EA. Ni and Al diffusion in Ni-rich NiAl and the effect of Pt additions Intermetallics. 18: 1470-1479. DOI: 10.1016/J.Intermet.2010.03.044  0.756
2010 Hung L, Huang C, Shin I, Ho GS, Lignères VL, Carter EA. Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations Computer Physics Communications. 181: 2208-2209. DOI: 10.1016/J.Cpc.2010.09.001  0.81
2010 Liao P, Carter EA. Ab initio density functional theory + U predictions of the shear response of iron oxides Acta Materialia. 58: 5912-5925. DOI: 10.1016/J.Actamat.2010.07.007  0.542
2010 Marino KA, Carter EA. The effect of platinum on Al diffusion kinetics in β-NiAl: Implications for thermal barrier coating lifetime Acta Materialia. 58: 2726-2737. DOI: 10.1016/J.Actamat.2010.01.008  0.752
2010 Johnson DF, Carter EA. First-principles assessment of hydrogen absorption into FeAl and Fe3Si: Towards prevention of steel embrittlement Acta Materialia. 58: 638-648. DOI: 10.1016/J.Actamat.2009.09.042  0.333
2009 Sharifzadeh S, Huang P, Carter EA. Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 355501. PMID 21828636 DOI: 10.1088/0953-8984/21/35/355501  0.644
2009 Johnson DF, Carter EA. Bonding and adhesion at the SiC/Fe interface. The Journal of Physical Chemistry. A. 113: 4367-73. PMID 19284747 DOI: 10.1021/Jp8110259  0.321
2009 Marino KA, Carter EA. The effect of platinum on diffusion kinetics in beta-NiAl: implications for thermal barrier coating lifetimes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 226-35. PMID 19130536 DOI: 10.1002/Cphc.200800528  0.743
2009 Ho GS, Carter EA. Mechanical response of aluminum nanowires via orbital-free density functional theory Journal of Computational and Theoretical Nanoscience. 6: 1236-1246. DOI: 10.1166/Jctn.2009.1172  0.732
2009 Marino KA, Carter EA. Erratum: First-principles characterization of Ni diffusion kinetics inβ−NiAl[Phys. Rev. B78, 184105 (2008)] Physical Review B. 80. DOI: 10.1103/Physrevb.80.069901  0.73
2009 Ramasubramaniam A, Itakura M, Carter EA. Interatomic potentials for hydrogen in α -iron based on density functional theory Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.174101  0.328
2009 Shin I, Ramasubramaniam A, Huang C, Hung L, Carter EA. Orbital-free density functional theory simulations of dislocations in aluminum Philosophical Magazine. 89: 3195-3213. DOI: 10.1080/14786430903246353  0.759
2009 Johnson DF, Carter EA. Structure and adhesion of MoSi2/Ni interfaces: Evaluation of MoSi2 as an alternative bond coat alloy Surface Science. 603: 1276-1283. DOI: 10.1016/J.Susc.2009.03.018  0.351
2009 Mosey NJ, Carter EA. Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales Journal of the Mechanics and Physics of Solids. 57: 287-304. DOI: 10.1016/J.Jmps.2008.10.009  0.668
2009 Hung L, Carter EA. Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics Chemical Physics Letters. 475: 163-170. DOI: 10.1016/J.Cplett.2009.04.059  0.616
2009 Chai JD, Lignères VL, Ho G, Carter EA, Weeks JD. Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si Chemical Physics Letters. 473: 263-267. DOI: 10.1016/J.Cplett.2009.03.064  0.805
2009 Sharifzadeh S, Huang P, Carter EA. All-electron embedded correlated wavefunction theory for condensed matter electronic structure Chemical Physics Letters. 470: 347-352. DOI: 10.1016/J.Cplett.2009.01.072  0.648
2009 Mosey NJ, Carter EA. Shear strength of chromia across multiple length scales: An LDA + U study Acta Materialia. 57: 2933-2943. DOI: 10.1016/J.Actamat.2009.03.001  0.648
2008 Huang C, Carter EA. Transferable local pseudopotentials for magnesium, aluminum and silicon. Physical Chemistry Chemical Physics : Pccp. 10: 7109-20. PMID 19039345 DOI: 10.1039/B810407G  0.494
2008 Mosey NJ, Liao P, Carter EA. Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations. The Journal of Chemical Physics. 129: 014103. PMID 18624466 DOI: 10.1063/1.2943142  0.752
2008 Chwee TS, Szilva AB, Lindh R, Carter EA. Linear scaling multireference singles and doubles configuration interaction. The Journal of Chemical Physics. 128: 224106. PMID 18554005 DOI: 10.1063/1.2937443  0.788
2008 Huang P, Carter EA. Ab initio explanation of tunneling line shapes for the kondo impurity state. Nano Letters. 8: 1265-9. PMID 18358009 DOI: 10.1021/Nl0804203  0.339
2008 Johnson DF, Carter EA. Nonadiabaticity in the iron bcc to hcp phase transformation. The Journal of Chemical Physics. 128: 104703. PMID 18345915 DOI: 10.1063/1.2883592  0.307
2008 Huang P, Carter EA. Advances in correlated electronic structure methods for solids, surfaces, and nanostructures. Annual Review of Physical Chemistry. 59: 261-90. PMID 18031211 DOI: 10.1146/Annurev.Physchem.59.032607.093528  0.395
2008 Ramasubramaniam A, Itakura M, Ortiz M, Carter EA. Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations Journal of Materials Research. 23: 2757-2773. DOI: 10.1557/Jmr.2008.0340  0.358
2008 Milas I, Hinnemann B, Carter EA. Structure of and ion segregation to an alumina grain boundary: Implications for growth and creep Journal of Materials Research. 23: 1494-1508. DOI: 10.1557/Jmr.2008.0188  0.34
2008 Hayes RL, Fago M, Ortiz M, Carter EA. Erratum: Prediction of Dislocation Nucleation during Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-Continuum Method Multiscale Modeling & Simulation. 7: 1003-1003. DOI: 10.1137/080727531  0.607
2008 Marino KA, Carter EA. First-principles characterization of Ni diffusion kinetics in β-NiAl Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.184105  0.771
2008 Peng Q, Zhang X, Hung L, Carter EA, Lu G. Quantum simulation of materials at micron scales and beyond Physical Review B. 78. DOI: 10.1103/Physrevb.78.054118  0.596
2008 Ho GS, Lignères VL, Carter EA. 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 Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.045105  0.801
2008 Andersen A, Carter EA. First-principles-derived kinetics of the reactions involved in low-temperature dimethyl ether oxidation Molecular Physics. 106: 367-396. DOI: 10.1080/00268970701837008  0.579
2008 Sharifzadeh S, Huang P, Carter E. Embedded configuration interaction description of CO on Cu(111): Resolution of the site preference conundrum Journal of Physical Chemistry C. 112: 4649-4657. DOI: 10.1021/Jp710890A  0.65
2008 Ho GS, Lignères VL, Carter EA. Introducing PROFESS: A new program for orbital-free density functional theory calculations Computer Physics Communications. 179: 839-854. DOI: 10.1016/J.Cpc.2008.07.002  0.8
2008 Marino KA, Carter EA. The effect of platinum on defect formation energies in β-NiAl Acta Materialia. 56: 3502-3510. DOI: 10.1016/J.Actamat.2008.03.029  0.758
2007 Ho G, Ong MT, Caspersen KJ, Carter EA. Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory. Physical Chemistry Chemical Physics : Pccp. 9: 4951-66. PMID 17851591 DOI: 10.1039/B705455F  0.807
2007 Ramasubramaniam A, Carter EA. Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research Mrs Bulletin. 32: 913-918. DOI: 10.1557/Mrs2007.188  0.309
2007 Mosey NJ, Carter EA. Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.155123  0.696
2007 Hinnemann B, Carter EA. Adsorption of Al, O, Hf, Y, Pt, and S atoms on α-Al2O 3(0001) Journal of Physical Chemistry C. 111: 7105-7126. DOI: 10.1021/Jp068869C  0.343
2007 Niedfeldt K, Nordlander P, Carter EA. Prediction of structure-dependent charge transfer rates for a Li atom outside a Si(001) surface Surface Science. 601: L29-L33. DOI: 10.1016/J.Susc.2006.12.085  0.315
2007 Johnson DF, Jiang D, Carter EA. Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory Surface Science. 601: 699-705. DOI: 10.1016/J.Susc.2006.10.034  0.52
2007 Ho GS, Huang C, Carter EA. Describing metal surfaces and nanostructures with orbital-free density functional theory Current Opinion in Solid State and Materials Science. 11: 57-61. DOI: 10.1016/J.Cossms.2008.06.005  0.778
2007 Carling KM, Carter EA. Effects of segregating elements on the adhesive strength and structure of the α-Al2O3/β-NiAl interface Acta Materialia. 55: 2791-2803. DOI: 10.1016/J.Actamat.2006.12.020  0.321
2006 Jiang DE, Carter EA. Prediction of a highly activated state of CO adsorbed on an Al/Fe(100) bimetallic surface. The Journal of Physical Chemistry. B. 110: 22213-9. PMID 17078661 DOI: 10.1021/Jp056123T  0.508
2006 Huang P, Carter EA. Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter. The Journal of Chemical Physics. 125: 084102. PMID 16964996 DOI: 10.1063/1.2336428  0.406
2006 Huang P, Carter EA. Local electronic structure around a single Kondo impurity. Nano Letters. 6: 1146-50. PMID 16771570 DOI: 10.1021/Nl0602847  0.385
2006 Jarvis EA, Carter EA. A nanoscale mechanism of fatigue in ionic solids. Nano Letters. 6: 505-9. PMID 16522052 DOI: 10.1021/Nl0525655  0.7
2006 Andersen A, Carter EA. Insight into selected reactions in low-temperature dimethyl ether combustion from Born-Oppenheimer molecular dynamics. The Journal of Physical Chemistry. A. 110: 1393-407. PMID 16435800 DOI: 10.1021/Jp054509Y  0.545
2006 Hayes RL, Ho G, Ortiz M, Carter EA. Prediction of dislocation nucleation during nanoindentation of Al 3Mg by the orbital-free density functional theory local quasicontinuum method Philosophical Magazine. 86: 2343-2358. DOI: 10.1080/14786430500525829  0.791
2006 Niedfeldt K, Carter EA, Nordlander P. Influence of surface band gaps on the lifetimes of charge transfer states Surface Science. 600: L291-L295. DOI: 10.1016/J.Susc.2006.08.005  0.326
2006 Carling KM, Glover W, Gunaydin H, Mitchell TA, Carter EA. Comparison of S, Pt, and Hf adsorption on NiAl(1 1 0) Surface Science. 600: 2079-2090. DOI: 10.1016/J.Susc.2006.02.047  0.761
2005 Jiang DE, Carter EA. Effects of alloying on the chemistry of CO and H2S on Fe surfaces. The Journal of Physical Chemistry. B. 109: 20469-78. PMID 16853649 DOI: 10.1021/Jp052656Q  0.507
2005 Hayes RL, Carter EA. Atomic origin of hysteresis during cyclic loading of Si due to bond rearrangements at the crack surfaces. The Journal of Chemical Physics. 123: 244704. PMID 16396560 DOI: 10.1063/1.2137692  0.567
2005 Cocula V, Pickard CJ, Carter EA. Ultrasoft spin-dependent pseudopotentials. The Journal of Chemical Physics. 123: 214101. PMID 16356033 DOI: 10.1063/1.2121547  0.781
2005 Zhou B, Carter EA. First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metals. The Journal of Chemical Physics. 122: 184108. PMID 15918695 DOI: 10.1063/1.1897379  0.568
2005 Caspersen KJ, Carter EA. Finding transition states for crystalline solid-solid phase transformations. Proceedings of the National Academy of Sciences of the United States of America. 102: 6738-43. PMID 15863621 DOI: 10.1073/Pnas.0408127102  0.305
2005 Zhou B, Ligneres VL, Carter EA. Improving the orbital-free density functional theory description of covalent materials. The Journal of Chemical Physics. 122: 44103. PMID 15740231 DOI: 10.1063/1.1834563  0.817
2005 Hayes RL, Fago M, Ortiz M, Carter EA. Prediction of dislocation nucleation during nanoindentation by the orbital-free density functional theory local quasi-continuum method Multiscale Modeling and Simulation. 4: 359-389. DOI: 10.1137/040615869  0.595
2005 Jiang DE, Carter EA. First-principles study of the interfacial adhesion between SiO2 and MoSi2 Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.165410  0.566
2005 Jiang DE, Carter EA. Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.045402  0.486
2005 Jiang DE, Carter EA. First principles study of H2S adsorption and dissociation on Fe(1 1 0) Surface Science. 583: 60-68. DOI: 10.1016/J.Susc.2005.03.023  0.51
2005 Jiang DE, Carter EA. Prediction of strong adhesion at the MoSi2/Fe interface Acta Materialia. 53: 4489-4496. DOI: 10.1016/J.Actamat.2005.06.001  0.545
2004 Niedfeldt K, Carter EA, Nordlander P. First principles resonance widths for Li near an Al(001) surface: predictions of scattered ion neutralization probabilities. The Journal of Chemical Physics. 121: 3751-5. PMID 15303943 DOI: 10.1063/1.1777218  0.358
2004 Venkatnathan A, Szilva AB, Walter D, Gdanitz RJ, Carter EA. Size extensive modification of local multireference configuration interaction. The Journal of Chemical Physics. 120: 1693-704. PMID 15268300 DOI: 10.1063/1.1635796  0.786
2004 Radeke MR, Carter EA. Ab initio dynamics of surface chemistry. Annual Review of Physical Chemistry. 48: 243-70. PMID 15012445 DOI: 10.1146/Annurev.Physchem.48.1.243  0.337
2004 Fago M, Hayes RL, Carter EA, Ortiz M. Density-functional-theory-based local quasicontinuum methods: Prediction of dislocation nucleation Physical Review B - Condensed Matter and Materials Physics. 70: 100102-1-100102-4. DOI: 10.1103/Physrevb.70.100102  0.604
2004 Jiang DE, Carter EA. Diffusion of interstitial hydrogen into and through bcc Fe from first principles Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/Physrevb.70.064102  0.488
2004 Hayes RL, Ortiz M, Carter EA. Universal binding-energy relation for crystals that accounts for surface relaxation Physical Review B - Condensed Matter and Materials Physics. 69: 172104-1-172104-4. DOI: 10.1103/Physrevb.69.172104  0.59
2004 Puthenkovilakam R, Carter EA, Chang JP. First-principles exploration of alternative gate dielectrics: Electronic structure of ZrO2/Si and ZrSiO4/Si interfaces Physical Review B - Condensed Matter and Materials Physics. 69. DOI: 10.1103/Physrevb.69.155329  0.335
2004 Zhou B, Alexander Wang Y, Carter EA. Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment Physical Review B. 69. DOI: 10.1103/Physrevb.69.125109  0.56
2004 Cocula V, Carter EA. Breakdown of the pseudopotential approximation for magnetic systems: Predicting magnetic quenching at the V(001) surface with spin-dependent pseudopotentials Physical Review B. 69. DOI: 10.1103/Physrevb.69.052404  0.787
2004 Jiang DE, Carter EA. Adsorption, diffusion, and dissociation of H 2S on Fe(100) from first principles Journal of Physical Chemistry B. 108: 19140-19145. DOI: 10.1021/Jp046475K  0.509
2004 Jiang DE, Carter EA. Adsorption and dissociation of CO on Fe(1 1 0) from first principles Surface Science. 570: 167-177. DOI: 10.1016/J.Susc.2004.07.035  0.54
2004 Arya A, Carter EA. Structure, bonding, and adhesion at the ZrC(1 0 0)/Fe(1 1 0) interface from first principles Surface Science. 560: 103-120. DOI: 10.1016/J.Susc.2004.04.022  0.324
2004 Jiang DE, Carter EA. First principles assessment of ideal fracture energies of materials with mobile impurities: Implications for hydrogen embrittlement of metals Acta Materialia. 52: 4801-4807. DOI: 10.1016/J.Actamat.2004.06.037  0.539
2004 Aprà E, Carter EA, Fortunelli A. Separability between valence and conduction bands in transition metal clusters International Journal of Quantum Chemistry. 100: 277-287. DOI: 10.1002/Qua.20192  0.342
2003 Jarvis EAA, Carter EA. Exploiting Covalency to Enhance Metal-Oxide and Oxide-Oxide Adhesion at Heterogeneous Interfaces Journal of the American Ceramic Society. 86: 373-386. DOI: 10.1111/J.1151-2916.2003.Tb03309.X  0.344
2003 Jiang DE, Carter EA. Carbon dissolution and diffusion in ferrite and austenite from first principles Physical Review B. 67. DOI: 10.1103/Physrevb.67.214103  0.524
2003 Carling KM, Carter EA. Orbital-free density functional theory calculations of the properties of Al, Mg and Al Mg crystalline phases Modelling and Simulation in Materials Science and Engineering. 11: 339-348. DOI: 10.1088/0965-0393/11/3/307  0.388
2003 Cocula V, Starrost F, Watson SC, Carter EA. Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals Journal of Chemical Physics. 119: 7659-7671. DOI: 10.1063/1.1609399  0.8
2003 Walter D, Venkatnathan A, Carter EA. Local correlation in the virtual space in multireference singles and doubles configuration interaction The Journal of Chemical Physics. 118: 8127-8139. DOI: 10.1063/1.1565314  0.735
2003 Andersen A, Carter EA. Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate Journal of Physical Chemistry A. 107: 9463-9478. DOI: 10.1021/Jp035423C  0.551
2003 Jiang DE, Carter EA. Adsorption and diffusion energetics of hydrogen atoms on Fe(1 1 0) from first principles Surface Science. 547: 95-98. DOI: 10.1016/J.Susc.2003.10.007  0.523
2002 Andersen A, Carter EA. A hybrid density functional theory study of the low-temperature dimethyl ether combustion pathways. I: Chain-propagation Israel Journal of Chemistry. 42: 245-260. DOI: 10.1560/Yqm7-5E5M-523Q-Aqg2  0.587
2002 Jarvis EA, Carter EA. The role of reactive elements in thermal barrier coatings Computing in Science and Engineering. 4: 33-41. DOI: 10.1109/5992.988645  0.728
2002 Jarvis EA, Carter EA. Importance of open-shell effects in adhesion at metal-ceramic interfaces Physical Review B. 66. DOI: 10.1103/Physrevb.66.100103  0.732
2002 Walter D, Szilva AB, Niedfeldt K, Carter EA. Local weak-pairs pseudospectral multireference configuration interaction Journal of Chemical Physics. 117: 1982-1993. DOI: 10.1063/1.1487816  0.773
2002 Klüner T, Govind N, Wang YA, Carter EA. Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states Journal of Chemical Physics. 116: 42-54. DOI: 10.1063/1.1420748  0.356
2002 Jarvis EAA, Carter EA. An Atomic Perspective of a Doped Metal-Oxide Interface†,‡ The Journal of Physical Chemistry B. 106: 7995-8004. DOI: 10.1021/Jp0257348  0.392
2002 Andersen A, Carter EA. First-principles dynamics along the reaction path of CH3CH2 + O2 → H2C=CH2 + HOO: evidence for vibronic state mixing and neutral hydrogen transfer Journal of Physical Chemistry A. 106: 9672-9685. DOI: 10.1021/Jp0206267  0.375
2001 Jarvis EA, Hayes RL, Carter EA. Effects of oxidation on the nanoscale mechanisms of crack formation in aluminum. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 2: 55-9. PMID 23696383 DOI: 10.1002/1439-7641(20010119)2:1<55::Aid-Cphc55>3.0.Co;2-S  0.74
2001 Hayes RL, Fattal E, Govind N, Carter EA. Long live vinylidene! A new view of the H(2)C=C: --> HC triple bond CH rearrangement from ab initio molecular dynamics. Journal of the American Chemical Society. 123: 641-57. PMID 11456576 DOI: 10.1021/Ja000907X  0.565
2001 Klüner T, Govind N, Wang YA, Carter EA. Prediction of electronic excited states of adsorbates on metal surfaces from first principles. Physical Review Letters. 86: 5954-7. PMID 11415402 DOI: 10.1103/Physrevlett.86.5954  0.383
2001 Starrost F, Kim H, Watson SC, Kaxiras E, Carter EA. Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 64: 2351051-23510512. DOI: 10.1103/Physrevb.64.235105  0.407
2001 Wang YA, Govind N, Carter EA. Erratum: Orbital-free kinetic-energy density functionals with a density-dependent kernel [Phys. Rev. B60, 16 350 (1999)] Physical Review B. 64. DOI: 10.1103/Physrevb.64.089903  0.356
2001 Christensen A, Carter EA. Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles Journal of Chemical Physics. 114: 5816-5831. DOI: 10.1063/1.1352079  0.301
2001 Jarvis EAA, Carter EA. Metallic Character of the Al2O3(0001)-(√31 × √31)R± 9° Surface Reconstruction† The Journal of Physical Chemistry B. 105: 4045-4052. DOI: 10.1021/Jp003587C  0.307
2001 Jarvis EA, Christensen A, Carter EA. Weak bonding of alumina coatings on Ni(111) Surface Science. 487: 55-76. DOI: 10.1016/S0039-6028(01)01071-8  0.715
2001 Walter D, Carter EA. Multi-reference weak pairs local configuration interaction: Efficient calculations of bond breaking Chemical Physics Letters. 346: 177-185. DOI: 10.1016/S0009-2614(01)00966-6  0.748
2000 Christensen A, Carter EA. First-principles characterization of a heteroceramic interface: ZrO2(001) deposited on an α-Al2O3(11̄02) substrate Physical Review B - Condensed Matter and Materials Physics. 62: 16968-16983. DOI: 10.1103/Physrevb.62.16968  0.346
2000 Fattal E, Carter EA. Ab Initio Reaction Energetics of Phosgene Decomposition by Zn2+and Ni Atoms:  Implications for Gas Mask Filters† The Journal of Physical Chemistry A. 104: 2248-2252. DOI: 10.1021/Jp992964M  0.342
2000 Jarvis EAA, Fattal E, da Silva AJR, Carter EA. Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics† The Journal of Physical Chemistry A. 104: 2333-2340. DOI: 10.1021/Jp9919866  0.319
2000 Watson SC, Carter EA. Linear-scaling parallel algorithms for the first principles treatment of metals Computer Physics Communications. 128: 67-92. DOI: 10.1016/S0010-4655(00)00064-3  0.362
1999 Wang YA, Govind N, Carter EA. Erratum: Orbital-free kinetic-energy functionals for the nearly free electron gas [Phys. Rev. B58, 13 465 (1998)] Physical Review B. 60: 17162-17163. DOI: 10.1103/Physrevb.60.17162  0.323
1999 Wang YA, Govind N, Carter EA. Orbital-free kinetic-energy density functionals with a density-dependent kernel Physical Review B. 60: 16350-16358. DOI: 10.1103/Physrevb.60.16350  0.377
1999 Govind N, Wang YA, Carter EA. Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems The Journal of Chemical Physics. 110: 7677-7688. DOI: 10.1063/1.478679  0.415
1999 Terstegen F, Carter EA, Buss V. Interconversion pathways of the protonated ?-ionone Schiff base: An ab initio molecular dynamics study International Journal of Quantum Chemistry. 75: 141-145. DOI: 10.1002/(Sici)1097-461X(1999)75:3<141::Aid-Qua4>3.0.Co;2-9  0.305
1998 Watson S, Jesson BJ, Carter EA, Madden PA. Ab initio pseudopotentials for orbital-free density functionals Europhysics Letters (Epl). 41: 37-42. DOI: 10.1209/Epl/I1998-00112-5  0.396
1998 Christensen A, Carter EA. First-principles study of the surfaces of zirconia Physical Review B. 58: 8050-8064. DOI: 10.1103/Physrevb.58.8050  0.333
1998 Wang YA, Govind N, Carter EA. Orbital-free kinetic-energy functionals for the nearly free electron gas Physical Review B. 58: 13465-13471. DOI: 10.1103/Physrevb.58.13465  0.4
1998 Rom N, Fattal E, Gupta AK, Carter EA, Neuhauser D. Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure Journal of Chemical Physics. 109: 8241-8248. DOI: 10.1063/1.477486  0.376
1998 Govind N, Wang Y, da Silva A, Carter E. Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment Chemical Physics Letters. 295: 129-134. DOI: 10.1016/S0009-2614(98)00939-7  0.407
1998 Tazartes CC, Anderson CR, Carter EA. Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory Journal of Computational Chemistry. 19: 1300-1314. DOI: 10.1002/(Sici)1096-987X(199808)19:11<1300::Aid-Jcc10>3.0.Co;2-P  0.335
1997 Fattal E, Radeke MR, Reynolds G, Carter EA. Ab Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH3on Si(100)-2 × 1† The Journal of Physical Chemistry B. 101: 8658-8661. DOI: 10.1021/Jp9712967  0.337
1997 da Silva AJ, Cheng H, Gibson DA, Sorge KL, Liu Z, Carter EA. Limitations of ab initio molecular dynamics simulations of simple reactions: F + H2 as a prototype Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1285-1299. DOI: 10.1016/S1386-1425(97)89474-7  0.319
1997 Gibson DA, Carter EA. Ab initio molecular dynamics of pseudorotating Li5 Chemical Physics Letters. 271: 266-272. DOI: 10.1016/S0009-2614(97)00484-3  0.303
1997 Reynolds G, Carter EA. Removal of the bottleneck in local correlation methods Chemical Physics Letters. 265: 660-666. DOI: 10.1016/S0009-2614(96)01491-1  0.327
1996 GIBSON DA, CARTER EA. Generalized valence bond molecular dynamics at constant temperature Molecular Physics. 89: 1265-1276. DOI: 10.1080/002689796173165  0.302
1996 Reynolds G, Martinez TJ, Carter EA. Local weak pairs spectral and pseudospectral singles and doubles configuration interaction The Journal of Chemical Physics. 105: 6455-6470. DOI: 10.1063/1.472495  0.538
1996 Carter LE, Carter EA. Ab Initio-Derived Dynamics for F2Reactions with Partially Fluorinated Si(100) Surfaces:  Translational Activation as a Possible Etching Tool The Journal of Physical Chemistry. 100: 873-887. DOI: 10.1021/Jp952905I  0.309
1996 Radeke MR, Carter EA. Ab initio explanation of the apparent violation of detailed balance for H2 adsorption/desorption from Si(100) Surface Science. 355: L289-L294. DOI: 10.1016/0039-6028(96)00607-3  0.324
1995 Martinez TJ, Carter EA. Pseudospectral multireference single and double excitation configuration interaction The Journal of Chemical Physics. 102: 7564-7572. DOI: 10.1063/1.469088  0.486
1995 Ionova IV, Carter EA. Orbital‐based direct inversion in the iterative subspace for the generalized valence bond method The Journal of Chemical Physics. 102: 1251-1256. DOI: 10.1063/1.468912  0.31
1994 Carter LE, Carter EA. Influence of single atomic height steps on F2 reactions with Si(100)-2-1 Reactions with Si(100)-2x1 Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 12: 2235-2239. DOI: 10.1116/1.579121  0.313
1994 Carter LE, Khodabandeh S, Weakliem PC, Carter EA. First‐principles‐derived dynamics of F2 reactive scattering on Si(100)‐2×1 The Journal of Chemical Physics. 100: 2277-2288. DOI: 10.1063/1.466526  0.303
1994 Martinez TJ, Carter EA. Pseudospectral Mo/ller–Plesset perturbation theory through third order The Journal of Chemical Physics. 100: 3631-3638. DOI: 10.1063/1.466350  0.491
1993 Martinez TJ, Mehta A, Carter EA. Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)] The Journal of Chemical Physics. 99: 4238-4238. DOI: 10.1063/1.466235  0.459
1993 Ionova IV, Carter EA. Ridge method for finding saddle points on potential energy surfaces The Journal of Chemical Physics. 98: 6377-6386. DOI: 10.1063/1.465100  0.343
1993 Martinez TJ, Carter EA. Pseudospectral double excitation configuration interaction The Journal of Chemical Physics. 98: 7081-7085. DOI: 10.1063/1.464751  0.513
1993 Weakliem PC, Carter EA. Surface chemical reactions studied via ab initio‐derived molecular dynamics simulations: Fluorine etching of Si(100) The Journal of Chemical Physics. 98: 737-745. DOI: 10.1063/1.464620  0.327
1993 Wang H, Carter EA. Metal-metal bonding in Engel-Brewer intermetallics: "anomalous" charge transfer in zirconium-platinum (ZrPt3) Journal of the American Chemical Society. 115: 2357-2362. DOI: 10.1021/Ja00059A034  0.382
1993 Khodabandeh S, Carter EA. Methyl substitution in carbenes: lack of steric or hyperconjugative stabilization effects on the ethylidene singlet-triplet splitting The Journal of Physical Chemistry. 97: 4360-4364. DOI: 10.1021/J100119A018  0.363
1993 Wu CJ, Ionova IV, Carter EA. Ab initio H2 desorption pathways for H/Si(100): the role of SiH2(a) Surface Science. 295: 64-78. DOI: 10.1016/0039-6028(93)90185-M  0.315
1993 Hartke B, Carter EA. Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster Chemical Physics Letters. 216: 324-328. DOI: 10.1016/0009-2614(93)90103-8  0.334
1992 Wu CJ, Carter EA. Anisotropic diffusion of hydrogen atoms on the Si(100)-2×1 surface Physical Review B. 46: 4651-4658. DOI: 10.1103/Physrevb.46.4651  0.316
1992 Wu CJ, Carter EA. Structures and adsorption energetics for chemisorbed fluorine atoms on Si(100)-2×1 Physical Review B. 45: 9065-9081. DOI: 10.1103/Physrevb.45.9065  0.333
1992 Hartke B, Carter EA. Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing The Journal of Chemical Physics. 97: 6569-6578. DOI: 10.1063/1.463660  0.361
1992 Martinez TJ, Mehta A, Carter EA. Pseudospectral full configuration interaction The Journal of Chemical Physics. 97: 1876-1880. DOI: 10.1063/1.463176  0.527
1992 Weakliem PC, Carter EA. Constant temperature molecular dynamics simulations of Si(100) and Ge(100): Equilibrium structure and short‐time behavior The Journal of Chemical Physics. 96: 3240-3250. DOI: 10.1063/1.461968  0.336
1992 Wang H, Carter EA. Metal-metal bonding in transition-metal clusters with open d shells: triatomic platinum The Journal of Physical Chemistry. 96: 1197-1204. DOI: 10.1021/J100182A033  0.35
1992 Hartke B, Carter EA. Spin eigenstate-dependent Hartree-Fock molecular dynamics Chemical Physics Letters. 189: 358-362. DOI: 10.1016/0009-2614(92)85215-V  0.312
1991 Carter EA, Hynes JT. Solvation dynamics for an ion pair in a polar solvent: Time‐dependent fluorescence and photochemical charge transfer The Journal of Chemical Physics. 94: 5961-5979. DOI: 10.1063/1.460431  0.494
1991 Wu CJ, Carter EA. Adsorption of hydrogen atoms on the Si(100)-2×1 surface: implications for the H2 desorption mechanism Chemical Physics Letters. 185: 172-178. DOI: 10.1016/0009-2614(91)80159-U  0.329
1990 Carter EA, Koel BE. A method for estimating surface reaction energetics: Application to the mechanism of ethylene decomposition on Pt(111) Surface Science. 226: 339-357. DOI: 10.1016/0039-6028(90)90498-W  0.322
1990 Carter EA. Linking chemical physics and surface science: thermochemistry of adsorbates from purely gas phase data Chemical Physics Letters. 169: 218-223. DOI: 10.1016/0009-2614(90)85191-E  0.309
1989 Carter EA, Hynes JT. Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent The Journal of Physical Chemistry. 93: 2184-2187. DOI: 10.1021/J100343A002  0.458
1989 Carter EA, Ciccotti G, Hynes JT, Kapral R. Constrained reaction coordinate dynamics for the simulation of rare events Chemical Physics Letters. 156: 472-477. DOI: 10.1016/S0009-2614(89)87314-2  0.472
1989 Bartram ME, Koel BE, Carter EA. Electronic effects of surface oxygen on the bonding of NO to Pt(111) Surface Science. 219: 467-489. DOI: 10.1016/0039-6028(89)90522-0  0.337
1989 Carter EA, Goddard WA. Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction Surface Science. 209: 243-289. DOI: 10.1016/0039-6028(89)90071-X  0.555
1988 Carter EA, Goddard WA. Correlation‐consistent singlet–triplet gaps in substituted carbenes The Journal of Chemical Physics. 88: 1752-1763. DOI: 10.1063/1.454099  0.536
1988 Carter EA, Goddard WA. Correlation‐consistent configuration interaction: Accurate bond dissociation energies from simple wave functions The Journal of Chemical Physics. 88: 3132-3140. DOI: 10.1063/1.453957  0.534
1988 Carter EA, Goddard WA. Modeling Fischer-Tropsch chemistry. The thermochemistry and insertion kinetics of ClRuH(CH2) Organometallics. 7: 675-686. DOI: 10.1021/Om00093A017  0.505
1988 Carter EA, Goddard WA. The carbon-carbon double bond of tetrafluoroethylene Journal of the American Chemical Society. 110: 4077-4079. DOI: 10.1021/Ja00220A079  0.453
1988 Carter EA, Goddard WA. Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds The Journal of Physical Chemistry. 92: 5679-5683. DOI: 10.1021/J100331A026  0.508
1988 Carter EA, Goddard WA. Early- versus late-transition-metal-oxo bonds: the electronic structure of oxovanadium(1+) and oxoruthenium(1+) The Journal of Physical Chemistry. 92: 2109-2115. DOI: 10.1021/J100319A005  0.495
1988 Carter EA, Goddard WA. The surface atomic oxyradical mechanism for Ag-catalyzed olefin epoxidation Journal of Catalysis. 112: 80-92. DOI: 10.1016/0021-9517(88)90122-4  0.517
1987 Carter EA, Goddard WA. Electron correlation, basis sets, and the methylene singlet–triplet gap The Journal of Chemical Physics. 86: 862-865. DOI: 10.1063/1.452287  0.536
1987 Carter EA, Goddard WA. Methylidene migratory insertion into a ruthenium-hydrogen bond Journal of the American Chemical Society. 109: 579-580. DOI: 10.1021/Ja00236A044  0.467
1987 Carter EA, Goddard WA. New predictions for singlet-triplet gaps of substituted carbenes The Journal of Physical Chemistry. 91: 4651-4652. DOI: 10.1021/J100302A003  0.483
1986 Carter EA, Goddard WA. Bonding in transition-metal methylene complexes. 3. Comparison of chromium and rubidium carbenes: prediction of stable LnM(CXY) systems Journal of the American Chemical Society. 108: 4746-4754. DOI: 10.1021/Ja00276A011  0.543
1986 Carter EA, Goddard WA. Relation between singlet-triplet gaps and bond energies The Journal of Physical Chemistry. 90: 998-1001. DOI: 10.1021/J100278A006  0.514
1986 Hanratty MA, Carter EA, Beauchamp JL, Goddard WA, Illies AJ, Bowers MT. Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy Chemical Physics Letters. 123: 239-242. DOI: 10.1016/0009-2614(86)80064-1  0.526
1984 Carter EA, Goddard WA. The chromium methylidene cation: CrCH2+ The Journal of Physical Chemistry. 88: 1485-1490. DOI: 10.1021/J150652A009  0.538
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