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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/

303 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
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  1
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  0.8
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  1
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  1
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  0.72
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  0.8
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  0.72
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  0.68
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  0.68
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  1
2019 Swearer DF, Robatjazi H, Martirez JMP, Zhang M, Zhou L, Carter EA, Nordlander P, Halas NJ. Plasmonic Photocatalysis of Nitrous Oxide into N and O Using Aluminum-Iridium Antenna-Reactor Nanoparticles. Acs Nano. PMID 31244036 DOI: 10.1021/Acsnano.9B02924  0.8
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  0.72
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  0.8
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  1
2018 Xu S, Carter EA. Theoretical Insights into Heterogeneous (Photo)electrochemical CO Reduction. Chemical Reviews. PMID 30561988 DOI: 10.1021/Acs.Chemrev.8B00481  0.72
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  0.8
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  1
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  0.92
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  0.8
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  0.8
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  0.72
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  1
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  1
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  0.8
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  1
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  1
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  1
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  0.72
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  1
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  0.72
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  1
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  1
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  0.72
2016 Roskop LB, Valeev EF, Carter EA, Gordon MS, Windus TL. A Spin-free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Functional Methods. Journal of Chemical Theory and Computation. PMID 27281508 DOI: 10.1021/Acs.Jctc.6B00315  1
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  0.92
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  0.72
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  0.92
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  1
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  1
2016 Austin C, Smith TM, Farahani RM, Hinde K, Carter EA, Lee J, Lay PA, Kennedy BJ, Sarrafpour B, Wright RJ, Wright RO, Arora M. Uncovering system-specific stress signatures in primate teeth with multimodal imaging. Scientific Reports. 6: 18802. PMID 26727334 DOI: 10.1038/srep18802  0.56
2016 Libisch F, Krauter CM, Carter EA. Corrigendum to: Plasmon-Driven Dissociation of H2 on Gold Nanoclusters Zeitschrift Fur Physikalische Chemie. 230: 131-132. DOI: 10.1515/Zpch-2015-5001  1
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  1
2016 Alidoust N, Lessio M, Carter EA. Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study Journal of Applied Physics. 119. DOI: 10.1063/1.4939286  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Tan T, Yang X, Krauter CM, Ju Y, Carter EA. Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals. The Journal of Physical Chemistry. A. 119: 6377-90. PMID 25974050 DOI: 10.1021/acs.jpca.5b03506  1
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  1
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  1
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  1
2015 Abrams T, Jaworski MA, Chen M, Carter EA, Kaita R, Stotler DP, De Temmerman G, Morgan TW, Van Den Berg MA, Van Der Meiden HJ. Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation Nuclear Fusion. 56. DOI: 10.1088/0029-5515/56/1/016022  1
2015 Chen M, Abrams T, Jaworski MA, Carter EA. Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: A first-principles molecular dynamics study Nuclear Fusion. 56. DOI: 10.1088/0029-5515/56/1/016020  1
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  1
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  1
2015 Riplinger C, Carter EA. Influence of weak Bronsted acids on electrocatalytic CO2 reduction by manganese and rhenium bipyridine catalysts Acs Catalysis. 5: 900-908. DOI: 10.1021/Cs501687N  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Yang X, Felsmann D, Kurimoto N, Krüger J, Wada T, Tan T, Carter EA, Kohse-Höinghaus K, Ju Y. Kinetic studies of methyl acetate pyrolysis and oxidation in a flow reactor and a low-pressure flat flame using molecular-beam mass spectrometry Proceedings of the Combustion Institute. 35: 491-498. DOI: 10.1016/j.proci.2014.05.058  1
2015 Dieterich JM, Carter EA. Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization Computational and Theoretical Chemistry. 1051: 47-56. DOI: 10.1016/J.Comptc.2014.10.030  1
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  1
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  1
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  1
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  1
2014 Riplinger C, Sampson MD, Ritzmann AM, Kubiak CP, Carter EA. Mechanistic contrasts between manganese and rhenium bipyridine electrocatalysts for the reduction of carbon dioxide. Journal of the American Chemical Society. 136: 16285-98. PMID 25327956 DOI: 10.1021/Ja508192Y  1
2014 Kelleher DC, Carter EA, Waterhouse LJ, Parsons SE, Fritzeen JL, Burd RS. Effect of a checklist on advanced trauma life support task performance during pediatric trauma resuscitation. Academic Emergency Medicine : Official Journal of the Society For Academic Emergency Medicine. 21: 1129-34. PMID 25308136 DOI: 10.1111/Acem.12487  0.6
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Kelleher DC, Kovler ML, Waterhouse LJ, Carter EA, Burd RS. Factors affecting team size and task performance in pediatric trauma resuscitation. Pediatric Emergency Care. 30: 248-53. PMID 24651216 DOI: 10.1097/Pec.0000000000000106  0.6
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  1
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  1
2014 Kelleher DC, Jagadeesh Chandra Bose RP, Waterhouse LJ, Carter EA, Burd RS. Effect of a checklist on advanced trauma life support workflow deviations during trauma resuscitations without pre-arrival notification. Journal of the American College of Surgeons. 218: 459-66. PMID 24468229 DOI: 10.1016/J.Jamcollsurg.2013.11.021  0.6
2014 Krisiloff DB, Oyeyemi VB, Libisch F, Carter EA. Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional. The Journal of Chemical Physics. 140: 024102. PMID 24437860 DOI: 10.1063/1.4861035  1
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  1
2014 Parsons SE, Carter EA, Waterhouse LJ, Fritzeen J, Kelleher DC, O?connell KJ, Sarcevic A, Baker KM, Nelson E, Werner NE, Boehm-Davis DA, Burd RS. Improving ATLS performance in simulated pediatric trauma resuscitation using a checklist. Annals of Surgery. 259: 807-13. PMID 24096751 DOI: 10.1097/Sla.0000000000000259  0.6
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Dieterich JM, Krisiloff DB, Gaenko A, Libisch F, Windus TL, Gordon MS, Carter EA. Shared-memory parallelization of a local correlation multi-reference CI program Computer Physics Communications. 185: 3175-3188. DOI: 10.1016/J.Cpc.2014.08.016  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2013 Kelleher DC, Waterhouse LJ, Parsons SE, Fritzeen JL, Burd RS, Carter EA. Factors associated with patient exposure and environmental control during pediatric trauma resuscitation. The Journal of Trauma and Acute Care Surgery. 74: 622-7. PMID 23354260 DOI: 10.1097/Ta.0B013E31827D5F9E  0.6
2013 He LH, Yin ZH, van Vuuren LJ, Carter EA, Liang XW. A natural functionally graded biocomposite coating--human enamel. Acta Biomaterialia. 9: 6330-7. PMID 23291490 DOI: 10.1016/j.actbio.2012.12.029  0.56
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  1
2013 Kelleher DC, Carter EA, Waterhouse LJ, Burd RS. Compliance with barrier precautions during paediatric trauma resuscitations. Resuscitation. 84: 314-8. PMID 22841609 DOI: 10.1016/J.Resuscitation.2012.07.020  0.6
2013 Carter EA, Waterhouse LJ, Kovler ML, Fritzeen J, Burd RS. Adherence to ATLS primary and secondary surveys during pediatric trauma resuscitation. Resuscitation. 84: 66-71. PMID 22781213 DOI: 10.1016/J.Resuscitation.2011.10.032  0.6
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2013 Ali MHM, Carter EA, Sorrell TC, Power D, Lay PA, Ali CM, Al-Saad KA. Infrared spectroscopy as an ultrastructure bio-probe for fungal cellular characterization International Journal of Applied Chemistry. 9: 219-233.  0.56
2013 Yang X, Tan T, Diévart P, Carter EA, Ju Y. Theoretical assessment on reaction kinetics HCO and CH2OH unimolecular decomposition 8th Us National Combustion Meeting 2013. 2: 1732-1740.  1
2013 Ali MHM, Carter EA, Sorrell TC, Power D, Lay PA, Ali CM, Al-Saad KA. The use of optical spectroscopy as abiomarker probe for fungi identification International Journal of Applied Chemistry. 9: 207-217.  0.56
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  1
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  1
2012 Hackett MJ, Lee J, El-Assaad F, McQuillan JA, Carter EA, Grau GE, Hunt NH, Lay PA. FTIR imaging of brain tissue reveals crystalline creatine deposits are an ex vivo marker of localized ischemia during murine cerebral malaria: general implications for disease neurochemistry. Acs Chemical Neuroscience. 3: 1017-24. PMID 23259037 DOI: 10.1021/cn300093g  0.56
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  1
2012 Parsons SE, Carter EA, Waterhouse LJ, Sarcevic A, O'Connell KJ, Burd RS. Assessment of workload during pediatric trauma resuscitation. The Journal of Trauma and Acute Care Surgery. 73: 1267-72. PMID 23117383 DOI: 10.1097/Ta.0B013E318265D15A  0.6
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  1
2012 Zhang JZ, Bryce NS, Siegele R, Carter EA, Paterson D, de Jonge MD, Howard DL, Ryan CG, Hambley TW. The use of spectroscopic imaging and mapping techniques in the characterisation and study of DLD-1 cell spheroid tumour models. Integrative Biology : Quantitative Biosciences From Nano to Macro. 4: 1072-80. PMID 22858723 DOI: 10.1039/c2ib20121f  0.56
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  1
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  1
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  1
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  1
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  1
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  1
2012 Matt SE, Shupp JW, Carter EA, Shaw JD, Jordan MH. Comparing a single institution's experience with electrical injuries to the data recorded in the National Burn Repository. Journal of Burn Care & Research : Official Publication of the American Burn Association. 33: 606-11. PMID 22249103 DOI: 10.1097/Bcr.0B013E318241B13D  0.6
2012 Barac A, Wang H, Shara NM, de Simone G, Carter EA, Umans JG, Best LG, Yeh J, Dixon DB, Devereux RB, Howard BV, Panza JA. Markers of inflammation, metabolic risk factors, and incident heart failure in American Indians: the Strong Heart Study. Journal of Clinical Hypertension (Greenwich, Conn.). 14: 13-9. PMID 22235819 DOI: 10.1111/j.1751-7176.2011.00560.x  0.6
2012 Matt SE, Shupp JW, Carter EA, Flanagan KE, Jordan MH. When a hero becomes a patient: firefighter burn injuries in the National Burn Repository. Journal of Burn Care & Research : Official Publication of the American Burn Association. 33: 147-51. PMID 22138811 DOI: 10.1097/Bcr.0B013E31823Dea3C  0.6
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  1
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  1
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  1
2012 Isseroff LY, Carter EA. Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu 2O Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.235142  1
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  1
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  1
2012 Liao P, Carter EA. Hole transport in pure and doped hematite Journal of Applied Physics. 112. DOI: 10.1063/1.4730634  1
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  1
2012 Toroker MC, Carter EA. Hole transport in nonstoichiometric and doped wüstite Journal of Physical Chemistry C. 116: 17403-17413. DOI: 10.1021/Jp3047664  1
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  1
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  1
2012 Pottier C, Penny D, Hendrickson M, Carter EA. Unearthing an Atlantean myth in Angkor: Geoarchaeological investigation of the 'underwater road' crossing the Tonle Sap Lake, Cambodia Journal of Archaeological Science. 39: 2604-2611. DOI: 10.1016/j.jas.2012.04.005  0.56
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  1
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  1
2011 Carter EA, Westerman BJ, Hunting KL. Risk of injury in basketball, football, and soccer players, ages 15 years and older, 2003-2007. Journal of Athletic Training. 46: 484-8. PMID 22488135 DOI: 10.4085/1062-6050-46.5.484  0.6
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  1
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  1
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  1
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  1
2011 Hackett MJ, McQuillan JA, El-Assaad F, Aitken JB, Levina A, Cohen DD, Siegele R, Carter EA, Grau GE, Hunt NH, Lay PA. Chemical alterations to murine brain tissue induced by formalin fixation: implications for biospectroscopic imaging and mapping studies of disease pathogenesis. The Analyst. 136: 2941-52. PMID 21629894 DOI: 10.1039/c0an00269k  0.56
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  1
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  1
2011 Shara NM, Wang H, Valaitis E, Pehlivanova M, Carter EA, Resnick HE, Wang W, Umans JG, Lee ET, Howard BV, Devereux RB, Wilson PW. Comparison of estimated glomerular filtration rates and albuminuria in predicting risk of coronary heart disease in a population with high prevalence of diabetes mellitus and renal disease. The American Journal of Cardiology. 107: 399-405. PMID 21257005 DOI: 10.1016/j.amjcard.2010.09.036  0.6
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Hackett MJ, Siegele R, El-Assaad F, McQuillan JA, Aitken JB, Carter EA, Grau GE, Hunt NH, Cohen D, Lay PA. Investigation of the mouse cerebellum using STIM and μ-PIXE spectrometric and FTIR spectroscopic mapping and imaging Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 269: 2260-2263. DOI: 10.1016/j.nimb.2011.02.034  0.56
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 1
2011 Carter EA. What quantum mechanics can tell us about optimizing solid oxide fuel cell materials Acs National Meeting Book of Abstracts 1
2011 Isseroff LY, Carter EA. Analysis of cuprous oxide as a possible photocatalyst for carbon dioxide reduction Acs National Meeting Book of Abstracts 1
2010 Lee JS, Costantino M, McCullough MF, Lee JB, Jones MM, Carter EA, Spies JB. Transdermal scopolamine patch with odansetron for the control of nausea after uterine artery embolization compared with odansetron alone: results of a randomized placebo-controlled trial. Journal of Vascular and Interventional Radiology : Jvir. 21: 1018-23. PMID 20537558 DOI: 10.1016/j.jvir.2010.02.035  0.6
2010 Carter EA, Hargreaves MD, Kee TP, Pasek MA, Edwards HG. A Raman spectroscopic study of a fulgurite. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 368: 3087-97. PMID 20529946 DOI: 10.1098/rsta.2010.0022  0.56
2010 Carter EA, Rayner BS, McLeod AI, Wu LE, Marshall CP, Levina A, Aitken JB, Witting PK, Lai B, Cai Z, Vogt S, Lee YC, Chen CI, Tobin MJ, Harris HH, et al. Silicon nitride as a versatile growth substrate for microspectroscopic imaging and mapping of individual cells. Molecular Biosystems. 6: 1316-22. PMID 20445927 DOI: 10.1039/c001499k  0.56
2010 Carter EA, Pasek MA, Smith T, Kee TP, Hines P, Edwards HG. Rapid Raman mapping of a fulgurite. Analytical and Bioanalytical Chemistry. 397: 2647-58. PMID 20229006 DOI: 10.1007/s00216-010-3593-z  0.56
2010 Carter EA, Westerman BJ, Lincoln AE, Hunting KL. Common game injury scenarios in men's and women's lacrosse. International Journal of Injury Control and Safety Promotion. 17: 111-8. PMID 20178018 DOI: 10.1080/17457300903524888  0.6
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  1
2010 Verbalis JG, Barsony J, Sugimura Y, Tian Y, Adams DJ, Carter EA, Resnick HE. Hyponatremia-induced osteoporosis. Journal of Bone and Mineral Research : the Official Journal of the American Society For Bone and Mineral Research. 25: 554-63. PMID 19751154 DOI: 10.1359/jbmr.090827  0.6
2010 Calhoun D, Beals J, Carter EA, Mete M, Welty TK, Fabsitz RR, Lee ET, Howard BV. Relationship between glycemic control and depression among American Indians in the Strong Heart Study. Journal of Diabetes and Its Complications. 24: 217-22. PMID 19454372 DOI: 10.1016/j.jdiacomp.2009.03.005  0.6
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2010 Galang MA, Morris LA, Markewitz D, Jackson CR, Carter EA. Prescribed burning effects on the hydrologic behavior of gullies in the South Carolina Piedmont Forest Ecology and Management. 259: 1959-1970. DOI: 10.1016/j.foreco.2010.02.007  1
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  1
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  1
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  1
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  1
2010 Brody RH, Carter EA, Edwards HGM, Pollard AM. FT-Raman Spectroscopy, Applications Encyclopedia of Spectroscopy and Spectrometry. 732-740. DOI: 10.1016/B978-0-12-374413-5.00334-1  0.56
2010 Edwards HGM, Montgomery J, Melton ND, Hargreaves MD, Wilson AS, Carter EA. Gristhorpe Man: A Raman spectroscopic study of 'mistletoe berries' in aBronze Age log coffin burial Journal of Raman Spectroscopy. 41: 1533-1536. DOI: 10.1002/jrs.2593  0.56
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  1
2009 Dyksterhuis LB, Carter EA, Mithieux SM, Weiss AS. Tropoelastin as a thermodynamically unfolded premolten globule protein: The effect of trimethylamine N-oxide on structure and coacervation. Archives of Biochemistry and Biophysics. 487: 79-84. PMID 19501564 DOI: 10.1016/j.abb.2009.06.001  0.56
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2009 Milas I, Carter EA. Effect of dopants on alumina grain boundary sliding: Implications for creep inhibition Journal of Materials Science. 44: 1741-1749. DOI: 10.1007/S10853-008-3191-Z  1
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  1
2008 Carter EA. Challenges in modeling materials properties without experimental input. Science (New York, N.Y.). 321: 800-3. PMID 18687955 DOI: 10.1126/Science.1158009  1
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  1
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  1
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  0.92
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  1
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  0.92
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  1
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  1
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  1
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  1
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  1
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  1
2007 Ebbesson SO, Tejero ME, Nobmann ED, Lopez-Alvarenga JC, Ebbesson L, Romenesko T, Carter EA, Resnick HE, Devereux RB, MacCluer JW, Dyke B, Laston SL, Wenger CR, Fabsitz RR, Comuzzie AG, et al. Fatty acid consumption and metabolic syndrome components: the GOCADAN study. Journal of the Cardiometabolic Syndrome. 2: 244-9. PMID 18059206 DOI: 10.1111/J.1559-4564.2007.07393.X  0.6
2007 Parekkadan B, van Poll D, Suganuma K, Carter EA, Berthiaume F, Tilles AW, Yarmush ML. Mesenchymal stem cell-derived molecules reverse fulminant hepatic failure. Plos One. 2: e941. PMID 17895982 DOI: 10.1371/journal.pone.0000941  0.6
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  1
2007 He LH, Carter EA, Swain MV. Characterization of nanoindentation-induced residual stresses in human enamel by Raman microspectroscopy. Analytical and Bioanalytical Chemistry. 389: 1185-92. PMID 17846753 DOI: 10.1007/s00216-007-1520-8  0.56
2007 Dick R, Lincoln AE, Agel J, Carter EA, Marshall SW, Hinton RY. Descriptive epidemiology of collegiate women's lacrosse injuries: National Collegiate Athletic Association Injury Surveillance System, 1988-1989 through 2003-2004. Journal of Athletic Training. 42: 262-9. PMID 17710175  0.6
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  1
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  1
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  1
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  1
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  1
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  1
2006 Huang P, Carter EA. Local electronic structure around a single Kondo impurity. Nano Letters. 6: 1146-50. PMID 16771570 DOI: 10.1021/Nl0602847  1
2006 Jarvis EA, Carter EA. A nanoscale mechanism of fatigue in ionic solids. Nano Letters. 6: 505-9. PMID 16522052 DOI: 10.1021/Nl0525655  1
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  1
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  1
2006 Carter EA, Rossky PJ. Computational and theoretical chemistry Accounts of Chemical Research. 39: 71-72. DOI: 10.1021/Ar050190O  1
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  1
2006 Carter EA, Rummer RB, Stokes BJ. Evaluation of site impacts associated with three silvicultural prescriptions in an upland hardwood stand in northern Alabama, USA Biomass and Bioenergy. 30: 1025-1034. DOI: 10.1016/j.biombioe.2005.12.018  1
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  1
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  1
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  1
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  1
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  1
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  1
2005 Muller CB, Ride SM, Fouke J, Whitney T, Denton DD, Cantor N, Nelson DJ, Plummer J, Busch-Vishniac I, Meyers C, Rosser SV, Schiebinger L, Roberts E, Burgess D, Beeson C, ... ... Carter EA, et al. Gender differences and performance in science. Science (New York, N.Y.). 307: 1043. PMID 15718449 DOI: 10.1126/Science.307.5712.1043B  1
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  1
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  1
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  1
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  1
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  1
2004 Caspersen KJ, Lew A, Ortiz M, Carter EA. Importance of shear in the bcc-to-hcp transformation in iron. Physical Review Letters. 93: 115501. PMID 15447350 DOI: 10.1103/Physrevlett.93.115501  1
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  0.56
2004 Resnick HE, Carter EA, Sosenko JM, Henly SJ, Fabsitz RR, Ness FK, Welty TK, Lee ET, Howard BV. Incidence of lower-extremity amputation in American Indians: the Strong Heart Study. Diabetes Care. 27: 1885-91. PMID 15277412 DOI: 10.2337/diacare.27.8.1885  0.6
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  1
2004 Bendikov M, Duong HM, Starkey K, Houk KN, Carter EA, Wudl F. Oligoacenes: theoretical prediction of open-shell singlet diradical ground states. Journal of the American Chemical Society. 126: 7416-7. PMID 15198569 DOI: 10.1021/Ja048919W  1
2004 Resnick HE, Carter EA, Lindsay R, Henly SJ, Ness FK, Welty TK, Lee ET, Howard BV. Relation of lower-extremity amputation to all-cause and cardiovascular disease mortality in American Indians: the Strong Heart Study. Diabetes Care. 27: 1286-93. PMID 15161777 DOI: 10.2337/diacare.27.6.1286  0.6
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2003 Arya A, Carter EA. Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles Journal of Chemical Physics. 118: 8982-8996. DOI: 10.1063/1.1565323  1
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  1
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  1
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  1
2002 Shaw JN, Carter EA. Timber harvesting effects on spatial variability of southeastern U.S. Piedmont soil properties Soil Science. 167: 288-302. DOI: 10.1097/00010694-200204000-00006  1
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  1
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  1
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  1
2002 Starrost F, Carter EA. Modeling the full monty: Baring the nature of surfaces across time and space Surface Science. 500: 323-346. DOI: 10.1016/S0039-6028(01)01546-1  1
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  1
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  1
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: 5954-5957. DOI: 10.1103/PhysRevLett.86.5954  1
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  1
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  1
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  1
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  1
1998 Koel BE, Blank DA, Carter EA. Thermochemistry of the selective dehydrogenation of cyclohexane to benzene on Pt surfaces Journal of Molecular Catalysis a: Chemical. 131: 39-53. DOI: 10.1016/S1381-1169(97)00255-0  1
1995 Carter LE, Carter EA. F2 reaction dynamics with defective Si(100): defect-insensitive surface chemistry Surface Science. 323: 39-50. DOI: 10.1016/0039-6028(94)00622-9  1
1995 Martinez TJ, Carter EA. Pseudospectral correlation methods on distributed memory parallel architectures Chemical Physics Letters. 241: 490-496. DOI: 10.1016/0009-2614(95)00654-M  1
1995 Gibson DA, Ionova IV, Carter EA. A comparison of Car-Parrinello and Born-Oppenheimer generalized valence bond molecular dynamics Chemical Physics Letters. 240: 261-267. DOI: 10.1016/0009-2614(95)00537-E  1
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  1
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  1
1992 Bolding BC, Carter EA. Minimization of Periodic-Boundary-Induced Strain in Interface Simulations Molecular Simulation. 9: 269-283. DOI: 10.1080/08927029208047433  1
1992 Bolding BC, Carter EA. Effect of strain on thin film growth: deposition of Ni on Ag(100) Surface Science. 268: 142-154. DOI: 10.1016/0039-6028(92)90957-8  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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