Publications

Journal Covers

E. A. Carter, “Autobiography of Emily A. Carter,” J. Phys. Chem. A, 125, 1671 (2021).
(doi: 10.1021/acs.jpca.0c10044)

E. A. Carter, “Autobiography of Emily A. Carter,” J. Phys. Chem. C, 125, 4333 (2021).
(doi: 10.1021/acs.jpcc.0c10436)

H. Robatjazi, J. L. Bao, L. Zhou, M. Zhang, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, “Plasmon-driven carbon-fluorine (C(sp³)-F) bond activation with mechanistic insights into hot-carrier-mediated pathways,” Nat. Catal. 3, 564 (2020).
(doi: 10.1038/s41929-020-0466-5)

F. Libisch, C. Huang, and E. A. Carter, “Embedded Correlated Wavefunction Schemes: Theory and Applications,” Acc. Chem. Res., 47, 2768 (2014).
(doi: 10.1021/ar500086h)

J. Xia, C. Huang, I. Shin, and E. A. Carter, “Can Orbital-Free Density Functional Theory Simulate Molecules?” J. Chem. Phys., 136, 084102 (2012).

K. A. Marino, B. Hinnemann, and E. A. Carter, “Atomic-scale Insight and Design Principles for Turbine Engine Thermal Barrier Coatings from Theory,” Proc. Natl. Acad. Sci. U.S.A., 108, 5480 (2011).

L. Hung and E. A. Carter, “Accurate Simulations of Metals at the Mesoscale: Explicit Treatment of 1 Million Atoms with Quantum Mechanics,” Chem. Phys. Lett., 475, 163 (2009).
(doi: 10.1016/j.cplett.2009.04.059)

G. Ho, M. T. Ong, K. J. Caspersen, and E. A. Carter, “Energetics and Kinetics of Vacancy Diffusion and Aggregation in Shocked Aluminum via Orbital-Free Density Fuctional Theory,” PhysChemChemPhys, 9, 4951 (2007).

B. Hinnemann and E. A. Carter, “Adsorption of Al, O, Hf, Y, Pt, and S atoms on α-Al₂O₃(0001),” J. Phys. Chem. C, 111, 7105 (2007).

P. Huang and E. A. Carter, “Local electronic structure around a single Kondo impurity,” Nano Letters, 6, 1146 (2006).

Research papers published by the Carter group are listed in reverse chronological order below.

J.-N. Boyn and E. A. Carter, “Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations,” Journal of Chemical Physics, in press (2024).
E. A. Carter, S. Atsumi, M. Byron, J. Chen, S. Comello, M. Fan, B, Freeman, M. Fry, S. Jordaan, H. Mahgerefteh, A.-H. Park, J. Powell, A. R. Ramirez, V. Sick, S. Stewart, J. Trembly, J. Yang, J. Yuan, C. Wise, and E. Zeitler, “Carbon Utilization Infrastructure, Markets, and Research and Development: A Final Report,” National Academies of Sciences, Engineering, and Medicine (NASEM). Washington DC: The National Academies Press. ISBN: 978-0-309-71775-5 (2024). doi: 10.17226/27732
E. A. Carter, “Our Role in Solving Global Challenges: An Opinion,” J. Am. Chem. Soc., 146, 21193-21195 (2024). doi: 10.1021/jacs.4c07374
X. Wen, J.-N. Boyn, J. M. P. Martirez, Q. Zhao, and E. A. Carter, “Strategies to obtain reliable energy landscapes from embedded multireference correlated wavefunction methods for surface reactions,” Journal of Chemical Theory and Computation, 20, 6037-6048 (2024). doi: 10.1021/acs.jctc.4c00558
B. Bobell, J.-N. Boyn, J. M. P. Martirez, and E. A. Carter, “Modeling Bicarbonate Formation in an Alkaline Solution with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations,” Molecular Physics Special Issue in Honour of Giovanni Ciccotti, (2024). doi: 10.1080/00268976.2024.2375370
X. Wen, J. M. P. Martirez, and E. A. Carter, “Plasmon-driven ammonia decomposition on Pd(111): Hole transfer’s role in changing rate-limiting steps,” ACS Catalysis, 14, 9539 (2024). doi: 10.1021/acscatal.4c01869
Z. Wei, J. M. P. Martirez, and E. A. Carter, “First-Principles Insights into the Thermodynamics of Variable-Temperature Ammonia Synthesis on Transition-Metal-Doped Cu (100) and (111),” ACS Energy Lett., 9, 3012 (2024). doi: 10.1021/acsenergylett.4c01100
A. G. Rajan, J. M. P. Martirez, and E. A. Carter, “Strongly Facet-Dependent Activity of Iron-Doped β-Nickel Oxyhydroxide for the Oxygen Evolution Reaction,” Phys. Chem. Chem. Phys. 25th Anniversary Special Issue, 26, 14721 (2024). doi: 10.1039/D4CP00315B
J.-N. Boyn and E. A. Carter, “Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations,” J. Phys. Chem. B, 127, 10824 (2023). doi: 10.1021/acs.jpcb.3c05369
A. Acosta, J. M. P. Martirez, N. Lim, J. P. Chang, and E. A. Carter, “Effect of thickness and surface composition on the stability of polarization in ferroelectric Hf_xZr_1-xO₂ thin films,” Phys. Rev. Mater., 7, 124401 (2023). doi: 10.1103/PhysRevMaterials.7.124401
Z. Wei, J. M. P. Martirez, and E. A. Carter, “Introducing the Embedded Random Phase Approximation: H₂ Dissociative Adsorption on Cu(111) as an Exemplar,” J. Chem. Phys., 159, 194108 (2023). doi: 10.1063/5.0181229
M. B. Bertagni, R. H. Socolow, J. M. P. Martirez, E. A. Carter, C. Greig, Y. Ju, T. Lieuwen, M.E. Mueller, S. Sundaresan, R. Wang, M. A. Zondlo, and A. Porporato, “Minimizing the Impacts of the Ammonia Economy on the Nitrogen Cycle and Climate,” Proc. Natl. Acad. Sci. U.S. A., 120, e2311728120 (2023). doi: 10.1073/pnas.2311728120
J.-N. Boyn and E. A. Carter, “Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations,” J. Am. Chem. Soc., 145, 20462 (2023). doi.org/10.1021/jacs.3c06182
J. M. P. Martirez and E. A. Carter, “Solvent dynamics are critical to understanding carbon dioxide dissolution and hydration in water,” J. Am. Chem. Soc., 145, 12561 (2023). doi: 10.1021/jacs.3c01283
E. A. Carter, M. A. Johnson, and S. R. Leone, “A Tribute to Michael R. Berman,” J. Phys. Chem. C, 127, 11421 (2023). doi: 10.1021/acs.jpcc.3c03070
R. B. Wexler, G. S. Gautam, R. Bell, S. Shulda, N. A. Strange, J. A. Trindell, J. D. Sugar, E. Nygren, S. Sainio, A. H. McDaniel, D. Ginley, E. A. Carter, and E. B. Stechel, “Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications,” Energy Environ. Sci., 16, 2550 (2023). doi: 10.1039/d3ee00234a
R. B. Wexler, E. B. Stechel, and E. A. Carter, “Materials Design Directions for Solar Thermochemical Water Splitting,” in Solar Fuels, Vol. 3, Nurdan Demirci Sankir & Mehmet Sankir, Eds. (Wiley-Scrivener, USA), 3-64 (2023). doi: 10.1002/9781119752097.ch1
L. Li, M. F. Calegari Andrade, R. Car, A. Selloni, and E. A. Carter, “Characterizing Structure-Dependent TiS₂/Water Interfaces using Deep-Neural-Network-Assisted Molecular Dynamics,” J. Phys. Chem. C, 127, 9750 (2023). doi: 10.1021/acs.jpcc.2c08581
J. Cai, Q. Zhao, W.-Y. Hsu, C. Choi, J. M. P. Martirez, C. Chen, J. Huang, E. A. Carter, and Y. Huang, “Highly Selective Electrochemical Reduction of CO₂ into Methane on Nanotwinned Cu,” J. Am. Chem. Soc., 145, 9136 (2023). doi: 10.1021/jacs.3c00847
P. Chen, D. Fan, Y. Zhang, A. Selloni, E. A. Carter, C. B. Arnold, Y. Zhang, A. S. Gross, J. R. Chelikowsky, and N. Yao, “Observation of Electron Orbital Signatures of Single Atoms within Metal-Phthalocyanines using Atomic Force Microscopy,” Nat. Commun., 14, 1460 (2023). doi: 10.1038/s41467-023-37023-9
E. A. Carter, S. Atsumi, M. Byron, A. Chuney, S. Comello, M. Fan, M. Fry, H. Mahgerefteh, E. Massetti, A.-H. Park, J. Powell, A. R. Ramírez, V. Sick, C. Wise, and E. Zeitler, “Carbon Dioxide Utilization Markets and Infrastructure: Status and Opportunities: A First Report,” National Academies of Sciences, Engineering, and Medicine (NASEM), Washington, DC: The National Academies Press, ISBN 978-0-309-69327-1 (2023). doi: 10.17226/26703
Y. Yuan, L. Zhou, J. L. Bao, J. Zhou, A. Bayles, L. Yuan, M. Lou, M. Lou, S. Khatiwada, H. Robatjazi, E. A. Carter, P. Nordlander, and N. J. Halas, “Earth-abundant photocatalyst for H₂ generation from NH₃ with light-emitting diode illumination,” Science, 378, 889 (2022). doi: 10.1126/science.abn5636
L. Yuan, J. Zhou, M. Zhang, X. Wen, J. M. P. Martirez, H. Robatjazi, L. Zhou, E. A. Carter, P. Nordlander, and N. J. Halas, “Plasmonic Photocatalysis with Chemically and Spatially Specific Antenna-Dual Reactor Complexes,” ACS Nano, 16, 17365 (2022). doi: 10.1021/acsnano.2c08191
R. B. Wexler and E. A. Carter, “Oxygen-Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox,” Adv. Theory Simul., 2200592 (2022). doi: 10.1002/adts.202200592
J. M. P. Martirez and E. A. Carter, “First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110): 1. Thermodynamics,” J. Phys. Chem. C, 126, 19733 (2022). (Virtual Special Issue: Honoring Michael R. Berman) doi: 10.1021/acs.jpcc.2c06003
Q. Zhao, J. M. P. Martirez, and E. A. Carter, “Charting C-C coupling pathways in electrochemical CO₂ reduction on Cu(111) using embedded correlated wavefunction theory,” Proc. Natl. Acad. Sci. U.S.A., 119, e2202931119 (2022). doi: 10.1073/pnas.2202931119
Q. Zhao, J. M. P. Martirez, and E. A. Carter, “Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods,” J. Phys. Chem. Lett., 13, 10282 (2022). doi: 10.1021/acs.jpclett.2c02444
A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. D. Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvall, A. Laestadius, M. Levy, M. Lewin, S. Liu, P. -F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. Xu, and W. Yang, “DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science,” Phys. Chem. Chem. Phys., 24, 28700 (2022). (Hot Article) doi: 10.1039/d2cp02827a
M. Lou, J. L. Bao, L. Zhou, G. N. Naidu, H. Robatjazi, A. I. Bayles, H. O. Everitt, P. Nordlander, E. A. Carter, and N. J. Halas, “Direct H₂S Decomposition by Plasmonic Photocatalysis: Efficient Remediation plus Sustainable Hydrogen Production,” ACS Energy Lett., 7, 3666 (2022). doi: 10.1021/acsenergylett.2c01755
H. Robatjazi, A. Schirato, A. Alabastri, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, “Reply to: Distinguishing thermal from non-thermal contributions to plasmonic hydrodefluorination,” Nat. Catal., 5, 247 (2022). doi: 10.1038/s41929-022-00768-5
S. Zhai, J. Nam, G. S. Gautam, K. Lim, J. Rojas, M. F. Toney, E. A. Carter, I.-H. Jung, W. C. Chueh, and A. Majumdar, “Thermodynamic guiding principles of high-capacity phase transformation materials for splitting H₂O and CO₂ by thermochemical looping,” J. Mater. Chem. A, 10, 3552 (2022). doi: 10.1039/d1ta10391a
A. Acosta, J. M. P. Martirez, N. Lim, J. P. Chang, and E. A. Carter, “Relationship between ferroelectric polarization and stoichiometry of HfO₂ surfaces,” Phys. Rev. Mater., 5, 124417 (2021). doi: 10.1103/PhysRevMaterials.5.124417
L. Li, J. M. P. Martirez, and E. A. Carter, “Identifying an Alternative Hydride Transfer Pathway for CO₂ Reduction on CdTe(111) and CuInS₂(112) Surfaces,” Adv. Theory Simul., 5, 2100413 (2021). doi: 10.1002/adts.202100413
O. Y. Long, G. S. Gautam, and E. A. Carter, “Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections,” Phys. Chem. Chem. Phys., 23, 24726 (2021). doi: 10.1039/d1cp03163e
P. Chen, D. Fan, Y. Zhang, A. Selloni, E. A. Carter, C. B. Arnold, D. C. Dankworth, S. P. Rucker, J. R. Chelikowsky, and N. Yao, “Breaking a dative bond with mechanical forces,” Nat. Commun., 12, 5635 (2021). (Editors’ Highlight) doi: 10.1038/s41467-021-25932-6
A. G. Rajan, J. M. P. Martirez, and E. A. Carter, “Coupled Effects of Temperature, Pressure, and pH on Water Oxidation Thermodynamics and Kinetics,” ACS Catal., 11, 11305 (2021). doi: 10.1021/acscatal.1c02428
R. B. Wexler, G. S. Gautam, E. B. Stechel, and E. A. Carter, “Factors Governing Oxygen Vacancy Formation in Oxide Perovskites,” J. Am. Chem. Soc., 143, 13212 (2021). (JACS Highly Cited Paper from 2020-21) doi: 10.1021/jacs.1c05570
J. M. P. Martirez and E. A. Carter, “Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO₂ Cluster from Embedded Multiconfigurational Excited-State Theory,” J. Phys. Chem. A, 125, 4998 (2021). (Virtual Special Issue on “125 Years of The Journal of Physical Chemistry”) doi: 10.1021/acs.jpca.1c02628
J. M. P. Martirez and E. A. Carter, “Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds,” J. Chem. Theory Comput., 17, 4105 (2021). doi: 10.1021/acs.jctc.1c00285
L. Zhou, M. Lou, J. L. Bao, C. Zhang, J. G. Liu, J. M. P. Martirez, S. Tian, L. Yuan, D. F. Swearer, H. Robatjazi, E. A. Carter, P. Nordlander, and N. J. Halas, “Hot carrier multiplication in plasmonic photocatalysis,” Proc. Natl. Acad. Sci. U.S.A., 118, e2022109118 (2021). doi: 10.1073/pnas.2022109118
Q. Zhao, J. M. P. Martirez, and E. A. Carter, “Revisiting Understanding of Electrochemical CO₂ Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory,” J. Am. Chem. Soc., 143, 6152 (2021). doi: 10.1021/jacs.1c00880
J. M. P. Martirez, J. L. Bao, and E. A. Carter, “First-Principles Insights into Plasmon-Induced Catalysis,” Annu. Rev. Phys. Chem., 72, 99 (2021). doi: 10.1146/annurev-physchem-061020-053501
R. B. Wexler, G. S. Gautam, and E. A. Carter, “Optimizing kesterite solar cells from Cu₂ZnSnS₄ to Cu₂CdGe(S,Se)₄,” J. Mater. Chem. A, 9, 9882 (2021). doi: 10.1039/d0ta11603c
E. A. Carter, “Autobiography of Emily A. Carter,” J. Phys. Chem. A, 125, 1671 (2021). doi: 10.1021/acs.jpca.0c10044; J. Phys. Chem. C, 125, 4333 (2021). doi: 10.1021/acs.jpcc.0c10436
A. J. Tkalych, H. Zhuang, and E. A. Carter, “An Integrated Methodology for Screening Hydrogen Evolution Reaction Catalysts: Pt/Mo₂C as an Example,” in Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile (In Honor of William A. Goddard’s Contributions to Science and Engineering), Vol. 284, pp. 719-731, Richard Muller & Sadasivan Shankar, Eds. (Springer Series in Materials Science), ISBN 978-3-030-18777-4 (2021). doi: 10.1007/978-3-030-18778-1_31
R. Sheil, J. M. P. Martirez, X. Sang, E. A. Carter, and J. P. Chang, “Precise Control of Nanoscale Cu Etching via Gas-Phase Oxidation and Chemical Complexation,” J. Phys. Chem. C, 125, 1819 (2021). doi: 10.1021/acs.jpcc.0c08932
S. Xu and E. A. Carter, “CO₂ Photoelectrochemical Reduction Catalyzed by a GaP(001) Photoelectrode,” ACS Catal., 11, 1233 (2021). doi: 10.1021/acscatal.0c04240
A. Gupta, A. G. Rajan, E. A. Carter, and H. A. Stone, “Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model,” Phys. Rev. Lett., 125, 188004 (2020). doi: 10.1103/PhysRevLett.125.188004
L. Li, S. Xu, and E. A. Carter, “First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination,” Chem. Mater., 32, 10678 (2020). doi: 10.1021/acs.chemmater.0c03891
A. Gupta, A. G. Rajan, E. A. Carter, and H. A. Stone, “Thermodynamics of Electrical Double Layers with Electrostatic Correlations,” J. Phys. Chem. C, 124, 26830 (2020). doi: 10.1021/acs.jpcc.0c08554
G. S. Gautam, E. B. Stechel, and E. A. Carter, “Exploring Ca-Ce-M-O (M = 3d Transition Metal) Oxide Perovskites for Solar Thermochemical Applications,” Chem. Mater., 32, 9964 (2020). doi: 10.1021/acs.chemmater.0c02912
A. G. Rajan and E. A. Carter, “Microkinetic model for pH- and potential-dependent oxygen evolution during water splitting on Fe-doped β-NiOOH,” Energy Environ. Sci., 13, 4962 (2020). (Hot Article) doi: 10.1039/d0ee02292f
A. G. Rajan and E. A. Carter, “Discovering Competing Electrocatalytic Mechanisms and Their Overpotentials: Automated Enumeration of Oxygen Evolution Pathways,” J. Phys. Chem. C, 124, 24883 (2020). doi: 10.1021/acs.jpcc.0c08120
Q. Zhao, X. Zhang, J. M. P. Martirez, and E. A. Carter, “Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H₂ Desorption from and CH₄ Dissociation on Cu(111),” J. Chem. Theory Comput., 16, 7078 (2020). doi: 10.1021/acs.jctc.0c00341
L. Li, J. M. P. Martirez, and E. A. Carter, “Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-doped g-GaN Monolayer,” ACS Catal., 10, 12841 (2020). doi: 10.1021/acscatal.0c03140
A. G. Rajan, J. M. P. Martirez, and E. A. Carter, “Why Do We Use the Materials and Operating Conditions We Use for Heterogeneous (Photo)Electrochemical Water Splitting?,” ACS Catal., 10, 11177 (2020). doi: 10.1021/acscatal.0c01862
Q. Zhao and E. A. Carter, “Revisiting Competing Paths in Electrochemical CO₂ Reduction on Copper via Embedded Correlated Wavefunction Theory,” J. Chem. Theory Comput., 16, 6528 (2020). doi: 10.1021/acs.jctc.0c00583
G. S. Gautam, E. B. Stechel, and E. A. Carter, “A First-Principles-Based Sub-Lattice Formalism for Predicting Off-Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria,” Adv. Theory Simul., 3, 2000112 (2020). doi: 10.1002/adts.202000112
R. B. Wexler, G. S. Gautam, and E. A. Carter, “Exchange-correlation functional challenges in modeling quaternary chalcogenides,” Phys. Rev. B, 102, 054101 (2020). doi: 10.1103/PhysRevB.102.054101
H. Robatjazi, J. L. Bao, L. Zhou, M. Zhang, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, “Plasmon-driven carbon-fluorine (C(sp³)-F) bond activation with mechanistic insights into hot-carrier-mediated pathways,” Nat. Catal., 3, 564 (2020). doi: 10.1038/s41929-020-0466-5
O. Y. Long, G. S. Gautam, and E. A. Carter, “Evaluating optimal U for 3d transition-metal oxides within the SCAN+U framework,” Phys. Rev. Mat., 4, 045401 (2020). doi: 10.1103/PhysRevMaterials.4.045401
H. Lischka, R. Shepard, T. Müller, P. G. Szalay, R. M. Pitzer, A. J. A. Aquino, M. M. Araújo do Nascimento, M. Barbatti, L. T. Belcher, J.-P. Blaudeau, I. Borges Jr., S. R. Brozell, E. A. Carter, A. Das, G. Gidofalvi, L. Gonzalez, W. L. Hase, G. Kedziora, M. Kertesz, F. Kossoski, F. B. C. Machado, S. Matsika, S. A. do Monte, D. Nachtigallova, R. Nieman, M. Oppel, C. A. Parish, F. Plasser, R. F. K. Spada, E. A. Stahlberg, E. Ventura, D. R. Yarkony, and Z. Zhang, “The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry,” J. Chem. Phys., 152, 134110 (2020). doi: 10.1063/1.5144267
S. Xu and E. A. Carter, “Oxidation State of GaP Photoelectrode Surfaces under Electrochemical Conditions for Photocatalytic CO₂ Reduction,” J. Phys. Chem. B, 124, 2255 (2020). doi: 10.1021/acs.jpcb.0c01236
J. M. P. Martirez and E. A. Carter, “Secondary Transition-Metal Dopants for Enhanced Electrochemical O₂ Formation and Desorption on Fe-Doped β-NiOOH,” ACS Energy Lett., 5, 962 (2020). doi: 10.1021/acsenergylett.9b02761
J. M. P. Martirez and E. A. Carter, “Noninnocent Influence of Host β-NiOOH Redox Activity on Transition-Metal Dopants’ Efficacy as Active Sites in Electrocatalytic Water Oxidation,” ACS Catal., 10, 2720 (2020). doi: 10.1021/acscatal.9b05092
A. G. Rajan, J. M. P. Martirez, and E. A. Carter, “Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials,” J. Am. Chem. Soc., 142, 3600 (2020). doi: 10.1021/jacs.9b13708
L. Zhou, J. M. P. Martirez, J. Finzel, C. Zhang, D. F. Swearer, S. Tian, H. Robatjazi, M. Lou, L. Dong, L. Henderson, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, “Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts,” Nat. Energy, 5, 61 (2020). (WOS Highly Cited and Hot Paper in 2021-22) doi: 10.1038/s41560-019-0517-9
B. G. del Rio, G. S. Gautam, and E. A. Carter, “Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications,” Nucl. Fusion, 60, 016025 (2019). doi: 10.1088/1741-4326/ab523c
S. Xu and E. A. Carter, “Optimal functionalization of a molecular electrocatalyst for hydride transfer,” Proc. Natl. Acad. Sci. U.S.A., 116, 22953 (2019). doi: 10.1073/pnas.1911948116
S. Hadke, S. Levcenko, G. S. Gautam, C. J. Hages, J. A. Márquez, F. Oliva, V. Izquierdo-Roca, E. A. Carter, T. Unold, and L. H. Wong, “Suppressed Deep Traps and Bandgap Fluctuations in Cu₂CdSnS₄ Solar Cells with ≈8% Efficiency,” Adv. Energy Mater., 9, 1902509 (2019). doi: 10.1002/aenm.201902509
C. Hepburn, E. Adlen, J. Beddington, E. A. Carter, S. Fuss, N. Mac Dowell, J. C. Minx, P. Smith, and C. Williams, “The technological and economic prospects for CO₂ utilization and removal,” Nature, 575, 87 (2019). (WOS Highly Cited and Hot Paper in 2021-22) doi: 10.1038/s41586-019-1681-6
J. L. Bao and E. A. Carter, “Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory,” ACS Nano, 13, 9944 (2019). doi: 10.1021/acsnano.9b05030
W. C. Witt and E. A. Carter, “Kinetic energy density of nearly free electrons. II. Response functionals of the electron density,” Phys. Rev. B, 100, 125107 (2019). doi: 10.1103/PhysRevB.100.125107
W. C. Witt and E. A. Carter, “Kinetic energy density of nearly free electrons. I. Response functionals of the external potential,” Phys. Rev. B, 100, 125106 (2019). doi: 10.1103/PhysRevB.100.125106
J. L. Bao and E. A. Carter, “Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles,” J. Am. Chem. Soc., 141, 13320 (2019). doi: 10.1021/jacs.9b06804
W. C. Witt, K. Jiang, and E. A. Carter, “Upper bound to the gradient-based kinetic energy density of noninteracting electrons in an external potential,” J. Chem. Phys., 151, 064113 (2019). doi: 10.1063/1.5108896
D. F. Swearer, H. Robatjazi, J. M. P. Martirez, M. Zhang, L. Zhou, E. A. Carter, P. Nordlander, and N. J. Halas, “Plasmonic Photocatalysis of Nitrous Oxide into N₂ and O₂ Using Aluminum–Iridium Antenna–Reactor Nanoparticles,” ACS Nano, 13, 8076 (2019). doi: 10.1021/acsnano.9b02924
L. Li and E. A. Carter, “Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe₂ Monolayers,” J. Am. Chem. Soc., 141, 10451 (2019). doi: 10.1021/jacs.9b04663
S. Xu and E. A. Carter, “Balancing Competing Reactions in Hydride Transfer Catalysis via Catalyst Surface Doping: The Ionization Energy Descriptor,” J. Am. Chem. Soc., 141, 9895 (2019). doi: 10.1021/jacs.9b02897
S. Xu and E. A. Carter, “Theoretical Insights into Heterogeneous (Photo)electrochemical CO₂ Reduction,” Chem. Rev., 119, 6631 (2019). doi: 10.1021/acs.chemrev.8b00481 ; Virtual Issue on “Carbon Capture & Conversion,” J. Am. Chem. Soc., 142, 4955 (2020). (WOS Highly Cited Paper in 2021-22) doi: 10.1021/jacs.0c02356
L. Zhou, D. F. Swearer, H. Robatjazi, A. Alabastri, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, “Response to Comment on “Quantifying hot carrier and thermal contributions in plasmonic photocatalysis”,” Science, 364, eaaw9545 (2019). doi: 10.1126/science.aaw9545
B. Foerster, V. A. Spata, E. A. Carter, C. Sönnichsen, and S. Link, “Plasmon damping depends on the chemical nature of the nanoparticle interface,” Sci. Adv., 5, eaav074 (2019). doi: 10.1126/sciadv.aav0704
S. Berman, G. S. Gautam, and E. A. Carter, “Role of Na and Ca as Isovalent Dopants in Cu₂ZnSnS₄ Solar Cells,” ACS Sustain. Chem. Eng., 7, 5792 (2019). doi: 10.1021/acssuschemeng.8b05348;“Virtual Special Issue on Theories, Mechanisms, Materials, and Devices for Solar Energy Conversion,” ACS Sustain. Chem. Eng., 7, 10164 (2019). (Editorial) doi: 10.1021/acssuschemeng.9b02925
X. Zhang and E. A. Carter, “Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular Systems,” J. Chem. Theor. Comp., 15, 949 (2019). doi: 10.1021/acs.jctc.8b00990
B. G. del Rio, E. K. de Jong, and E. A. Carter, “Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study,” Nucl. Mat. Energy, 18, 326 (2019). doi: 10.1016/j.nme.2019.01.027
J. M. P. Martirez and E. A. Carter, “Unraveling Oxygen Evolution on Iron-Doped β-Nickel Oxyhydroxide: The Key Role of Highly Active Molecular-like Sites,” J. Am. Chem. Soc., 141, 693 (2019). (JACS Highly Cited Paper from 2018-19 and WOS Highly Cited Paper in 2021-22) doi: 10.1021/jacs.8b12386
Z. Chen, J. M. P. Martirez, P. Zahl, E. A. Carter, and B. E. Koel, “Self-assembling of formic acid on the partially oxidized p(2 × 1) Cu(110) surface reconstruction at low coverages,” J. Chem. Phys., 150, 041720 (2019). doi: 10.1063/1.5046697
S. Xu, L. Li, and E. A. Carter, “Why and How Carbon Dioxide Conversion to Methanol Happens on Functionalized Semiconductor Photoelectrodes,” J. Am. Chem. Soc., 140, 16749 (2018). doi: 10.1021/jacs.8b09946
G. S. Gautam, T. P. Senftle, N. Alidoust, and E. A. Carter, “Novel Solar Cell Materials: Insights from First-Principles,” J. Phys. Chem. C, 122, 27107 (2018). doi: 10.1021/acs.jpcc.8b08185
Q. Ou and E. A. Carter, “Potential Functional Embedding Theory with an Improved Kohn–Sham Inversion Algorithm,” J. Chem. Theor. Comp., 14, 5680 (2018). doi: 10.1021/acs.jctc.8b00717
L. Zhou, D. F. Swearer, C. Zhang, H. Robatjazi, H. Zhao, L. Henderson, L. Dong, P. Christopher, E. A. Carter, P. Nordlander, and N. J. Halas, “Quantifying hot carrier and thermal contributions in plasmonic photocatalysis,” Science, 362, 69 (2018). doi: 10.1126/science.aat6967
G. S. Gautam and E. A. Carter, “Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications,” Phys. Rev. Mater., 2, 095401 (2018). doi: 10.1103/PhysRevMaterials.2.095401
B. G. del Rio, M. Chen, L. E. González, and E. A. Carter, “Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn,” J. Chem. Phys., 149, 094504 (2018). (Editor’s Pick) doi: 10.1063/1.5040697; Scilight: doi: 10.1063/1.5054900
A. J. Tkalych, J. M. P. Martirez, and E. A. Carter, “Thermodynamic Evaluation of Trace-Amount Transition-Metal-Ion Doping in NiOOH Films,” J. Electrochem. Soc., 165, F907 (2018). doi: 10.1149/2.0101811jes
J. M. P. Martirez and E. A. Carter, “Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces,” Chem. Mater., 30, 5205 (2018). doi: 10.1021/acs.chemmater.8b01866
L. D. Chen, M. Bajdich, J. M. P. Martirez, C. M. Krauter, J. A. Gauthier, E. A. Carter, A. C. Luntz, K. Chan, and J. K. Nørskov, “Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer,” Nat. Comm., 9, 3202 (2018). doi: 10.1038/s41467-018-05511-y
A. J. Tkalych, J. M. P. Martirez, and E. A. Carter, “Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001),” Phys. Chem. Chem. Phys., 20, 19525 (2018). doi: 10.1039/c8cp02849d
G. S. Gautam, T. P. Senftle, and E. A. Carter, “Understanding the Effects of Cd and Ag Doping in Cu₂ZnSnS₄ Solar Cells,” Chem. Mater., 30, 4543 (2018). doi: 10.1021/acs.chemmater.8b00677
S. Xu and E. A. Carter, “2-Pyridinide as an Active Catalytic Intermediate for CO₂ Reduction on p-GaP Photoelectrodes: Lifetime and Selectivity,” J. Am. Chem. Soc., 140, 8732 (2018). doi: 10.1021/jacs.8b03774
H. L. Zhuang, M. Chen, and E. A. Carter, “Orbital-free density functional theory characterization of the β’-Mg₂Al₃ Samson phase,” Phys. Rev. Mater., 2, 073603 (2018). doi: 10.1103/PhysRevMaterials.2.073603
R. Yin, Y. Zhang, F. Libisch, E. A. Carter, H. Guo, and B. Jiang, “Dissociative Chemisorption of O₂ on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface,” J. Phys. Chem. Lett., 9, 3271 (2018). doi: 10.1021/acs.jpclett.8b01470
M. Lessio, T. P. Senftle, and E. A. Carter, “Hydride Shuttle Formation and Reaction with CO₂ on GaP(110),” ChemSusChem, 11, 1558 (2018). doi: 10.1002/cssc.201800037
V. A. Spata and E. A. Carter, “Mechanistic Insights into Photocatalyzed Hydrogen Desorption from Palladium Surfaces Assisted by Localized Surface Plasmon Resonances,” ACS Nano, 12, 3512 (2018). doi: 10.1021/acsnano.8b00352
W. C. Witt, B. G. del Rio, J. M. Dieterich, and E. A. Carter, “Orbital-free density functional theory for materials research,” J. Mater. Res., 33, 777 (2018). doi: 10.1557/jmr.2017.462
M. L. Clark, P. L. Cheung, M. Lessio, E. A. Carter, and C. P. Kubiak, “Kinetic and Mechanistic Effects of Bipyridine (bpy) Substituent, Labile Ligand, and Brønsted Acid on Electrocatalytic CO₂ Reduction by Re(bpy) Complexes,” ACS Catal., 8, 2021 (2018). doi: 10.1021/acscatal.7b03971
X. Zhang and E. A. Carter, “Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets,” J. Chem. Phys., 148, 034105 (2018). doi: 10.1063/1.5005839
J. M. P. Martirez and E. A. Carter, “Prediction of a low-temperature N₂dissociation catalyst exploiting near-IR–to–visible light nanoplasmonics,” Sci. Adv., 3, eaao4710 (2017). doi: 10.1126/sciadv.aao4710
K. Yu and E. A. Carter, “Extending density functional embedding theory for covalently bonded systems,” Proc. Natl. Acad. Sci. U.S.A., 114, E10861 (2017). doi: 10.1073/pnas.1712611114
K. Yu, C. M. Krauter, J. M. Dieterich, and E. A. Carter, “Density and Potential Functional Embedding: Theory and Practice,” in Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, pp. 81-118, Mark Gordon, Ed. (John Wiley & Sons), ISBN: 978-1-119-12924-0 (2017). doi: 10.1002/9781119129271
T. P. Senftle, M. Lessio, and E. A. Carter, “The Role of Surface-Bound Dihydropyridine Analogues in Pyridine-Catalyzed CO₂ Reduction over Semiconductor Photoelectrodes,” ACS Cent. Sci., 3, 968 (2017). doi: 10.1021/acscentsci.7b00233
T. P. Senftle and E. A. Carter, “Theoretical Determination of Band Edge Alignments at the Water–CuInS₂(112) Semiconductor Interface,” Langmuir, 33, 9479 (2017). doi: 10.1021/acs.langmuir.7b00668
M. Lessio, J. M. Dieterich, and E. A. Carter, “Hydride Transfer at the GaP(110)/Solution Interface: Mechanistic Implications for CO₂ Reduction Catalyzed by Pyridine,” J. Phys. Chem. C, 121, 17321 (2017). doi: 10.1021/acs.jpcc.7b05052
B. G. del Rio, J. M. Dieterich, and E. A. Carter, “Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids,” J. Chem. Theory Comput., 13, 3684 (2017). doi: 10.1021/acs.jctc.7b00565
H. Zhuang, M. Chen, and E. A. Carter, “Prediction and characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory,” Modelling Simul. Mater. Sci. Eng., 25, 075002 (2017). doi: 10.1088/1361-651X/aa7e0c
J. R. Vella, M. Chen, S. Fürstenberg, F. H. Stillinger, E. A. Carter, P. G. Debenedetti, and A. Z. Panagiotopoulos, “Characterization of the liquid Li-solid Mo (110) interface from classical molecular dynamics for plasma-facing applications,” Nucl. Fusion, 57, 116036 (2017). doi: 10.1088/1741-4326/aa7e0d
A. J. Tkalych, H. Zhuang, and E. A. Carter, “A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH,” ACS Catal., 7, 5329 (2017). doi: 10.1021/acscatal.7b00999; Correction: ACS Catal., 8, 6070 (2018). doi: 10.1021/acscatal.8b01775
R. Zhang, L. Bursi, J. D. Cox, Y. Cui, C. M. Krauter, A. Alabastri, A. Manjavacas, A. Calzolari, S. Corni, E. Molinari, E. A. Carter, F. J. García de Abajo, H. Zhang, and P. Nordlander, “How to Identify Plasmons from the Optical Response of Nanostructures,” ACS Nano, 11, 7321 (2017). doi: 10.1021/acsnano.7b03421
A. Das, T. Müller, F. Plasser, D. B. Krisiloff, E. A. Carter, and H. Lischka, “Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene,” J. Chem. Theor. Comp., 13, 2612 (2017). doi: 10.1021/acs.jctc.7b00156
J. M. Dieterich, W. C. Witt, and E. A. Carter, “libKEDF: An Accelerated Library of Kinetic Energy Density Functionals,” J. Comput. Chem., 38, 1552 (2017). doi: 10.1002/jcc.24806
J. M. Dieterich and E. A. Carter, “Opinion: Quantum solutions for a sustainable energy future,” Nat. Rev. Chem., 1, 0032 (2017). doi: 10.1038/s41570-017-0032
J. M. P. Martirez and E. A. Carter, “Excited-State N₂ Dissociation Pathway on Fe-Functionalized Au,” J. Am. Chem. Soc., 139, 4390 (2017). doi: 10.1021/jacs.6b12301
T. P. Senftle and E. A. Carter, “The Holy Grail: Chemistry Enabling an Economically Viable CO₂ Capture, Utilization, and Storage Strategy,” Acc. Chem. Res., 50, 472 (2017). doi: 10.1021/acs.accounts.6b00479; Virtual Issue on Carbon Capture and Conversion: J. Am. Chem. Soc., 142, 4955 (2020). doi: 10.1021/jacs.0c02356
J. Cheng, K. Yu, F. Libisch, J. M. Dieterich, and E. A. Carter, “Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests,” J. Chem. Theor. Comp., 13, 1081 (2017). doi: 10.1021/acs.jctc.6b01011
J. Cheng, F. Libisch, K. Yu, M. Chen, J. M. Dieterich, and E. A. Carter, “Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding,” J. Chem. Theor. Comp., 13, 1067 (2017). doi: 10.1021/acs.jctc.6b01010
D. Felsmann, H. Zhao, Q. Wang, I. Graf, T. Tan, X. Yang, E. A. Carter, Y. Ju, and K. Kohse-Höinghaus, “Contributions to improving small ester combustion chemistry: Theory, model and experiments,” Proceedings of the Combustion Institute, 36, 543 (2017). doi: 10.1016/j.proci.2016.05.012
J. R. Vella, M. Chen, F. H. Stillinger, E. A. Carter, P. G. Debenedetti, and A. Z. Panagiotopoulos, “Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field,” Phys. Rev. B, 95, 064202 (2017). doi: 10.1103/PhysRevB.95.064202
H. Zhuang, A. J. Tkalych, and E. A. Carter, “Surface Energy as a Descriptor of Catalytic Activity,” J. Phys. Chem. C, 120, 23698 (2016). doi: 10.1021/acs.jpcc.6b09687
A. M. Ritzmann, J. M. Dieterich, and E. A. Carter, “Density functional theory investigation of the electronic structure and defect chemistry of Sr_1-xK_xFeO₃,” MRS Communications, 6, 145 (2016). doi: 10.1557/mrc.2016.23
M. Lessio, C. Riplinger, and E. A. Carter, “Stability of surface protons in pyridine-catalyzed CO₂ reduction at p-GaP photoelectrodes,” Phys. Chem. Chem. Phys., 18, 26434 (2016). doi: 10.1039/c6cp04272d
T. P. Senftle, M. Lessio, and E. A. Carter, “Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO₂ Reduction,” Chem. Mater., 28, 5799 (2016). doi: 10.1021/acs.chemmater.6b02084
D. F. Swearer, H. Zhao, L. Zhou, C. Zhang, H. Robatjazi, J. M. P. Martirez, C. M. Krauter, S. Yazdi, M. J. McClain, E. Ringe, E. A. Carter, P. Nordlander, and N. J. Halas, “Heterometallic antenna-reactor complexes for photocatalysis,” Proc. Natl. Acad. Sci. U.S.A., 113, 8916 (2016). (WOS Highly Cited Paper in 2021-22) doi: 10.1073/pnas.1609769113
M. Lessio, T. P. Senftle, and E.A. Carter, “Is the Surface Playing a Role during Pyridine-Catalyzed CO₂ Reduction on p-GaP Photoelectrodes?,” ACS Energy Lett., 1, 464 (2016). doi: 10.1021/acsenergylett.6b00233
L. B. Roskop, E. F. Valeev, E. A. Carter, M. S. Gordon, and T. L. Windus, “Spin-Free [2]_R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods,” J. Chem. Theor. Comp., 12, 3176 (2016). doi: 10.1021/acs.jctc.6b00315
H. Zhuang, M. Chen, and E. A. Carter, “Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory,” Phys. Rev. Appl., 5, 064021 (2016). doi: 10.1103/PhysRevApplied.5.064021
M. Chen, J. Roszell, E. V. Scoullos, C. Riplinger, B. E. Koel, and E. A. Carter, “Effect of Temperature on the Desorption of Lithium from Molybdenum(110) Surfaces: Implications for Fusion Reactor First Wall Materials,” J. Phys. Chem. B, 120, 6110 (2016). doi: 10.1021/acs.jpcb.6b02092
K. Yu and E. A. Carter, “Determining and Controlling the Stoichiometry of Cu₂ZnSnS₄ Photovoltaics: The Physics and Its Implications,” Chem. Mater., 28, 4415 (2016). doi: 10.1021/acs.chemmater.6b01612
M. Chen, X.-W. Jiang, H. Zhuang, L.-W. Wang, and E. A. Carter, “Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms,” J. Chem. Theor. Comp., 12, 2950 (2016). doi: 10.1021/acs.jctc.6b00326
A. M. Ritzmann, J. M. Dieterich, and E. A. Carter, “Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La_0.5Sr_0.5Co_0.25Fe_0.75O_3-δ),” Phys. Chem. Chem. Phys., 18, 12260 (2016). doi: 10.1039/c6cp01720g
H. Zhuang, A. J. Tkalych, and E. A. Carter, “Understanding and Tuning the Hydrogen Evolution Reaction on Pt-Covered Tungsten Carbide Cathodes,” J. Electrochem. Soc., 163, F629 (2016). doi: 10.1149/2.0481607jes
J. Xia and E. A. Carter, “Orbital-free density functional theory study of amorphous L–-Si alloys and introduction of a simple density decomposition formalism,” Modell. Simul. Mater. Sci. Eng., 24, 035014 (2016). doi: 10.1088/0965-0393/24/3/035014
T. Tan, X. Yang, Y. Ju, and E. A. Carter, “Ab Initio Reaction Kinetics of CH₃OĊ(=O) and ĊH₂OC(=O)H Radicals,” J. Phys. Chem. B, 120, 1590 (2016). doi: 10.1021/acs.jpcb.5b07959
J. M. P. Martirez and E. A. Carter, “Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N₂ Dissociation Catalysts: Functionalizing a Plasmon-Active Metal,” ACS Nano, 10, 2940 (2016). doi: 10.1021/acsnano.6b00085
L. Zhou, C. Zhang, M. McClain, A. Manjavacas, C. M. Krauter, S. Tian, F. Berg, H. Everitt, E. A. Carter, P. Nordlander, and N. Halas, “Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation,” Nano Lett., 16, 1478 (2016). doi: 10.1021/acs.nanolett.5b05149
K. Yu and E. A. Carter, “Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu₂ZnSnS₄,” Chem. Mater., 28, 864 (2016). doi: 10.1021/acs.chemmater.5b04351
T. Tan, X. Yang, Y. Ju, and E. A. Carter, “Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate,” Phys. Chem. Chem. Phys., 18, 4594 (2016). doi: 10.1039/c5cp07282d
N. Alidoust, M. Lessio, and E. A. Carter, “Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study,” J. Appl. Phys., 119, 025102 (2016). doi: 10.1063/1.4939286
T. Abrams, M. A. Jaworski, M. Chen, E. A. Carter, R. Kaita, D. P. Stotler, G. De Temmerman, T. W. Morgan, M. A. van den Berg, and H. J. van der Meiden, “Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation,” Nucl. Fusion, 56, 016022 (2016). doi: 10.1088/0029-5515/56/1/016022
M. Chen, T. Abrams, M. A. Jaworski, and E. A. Carter, “Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study,” Nucl. Fusion, 56, 016020 (2016). doi: 10.1088/0029-5515/56/1/016020
C. X. Kronawitter, M. Lessio, P. Zahl, A. B. Muñoz-García, P. Sutter, E. A. Carter, and B. E. Koel, “Orbital-Resolved Imaging of the Adsorbed State of Pyridine on GaP(110) Identifies Sites Susceptible to Nucleophilic Attack,” J. Phys. Chem. C, 119, 28917 (2015). doi: 10.1021/acs.jpcc.5b08659
T. Tan, X. Yang, Y. Ju, and E. A. Carter, “Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals,” Phys. Chem. Chem. Phys., 17, 31061 (2015). doi: 10.1039/c5cp06004d
N. Alidoust and E. A. Carter, “Three-dimensional hole transport in nickel oxide by alloying with MgO or ZnO,” J. Appl. Phys., 118, 185102 (2015). doi: 10.1063/1.4935478
D. B. Krisiloff, C. M. Krauter, F. J. Ricci, and E. A. Carter, “Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory,” J. Chem. Theor. Comp., 11, 5242 (2015). doi: 10.1021/acs.jctc.5b00762
A. J. Tkalych, K. Yu, and E. A. Carter, “Structural and Electronic Features of β-Ni(OH)₂ and β-NiOOH from First Principles,” J. Phys. Chem. C, 119, 24315 (2015). doi: 10.1021/acs.jpcc.5b08481
T. Tan, X. Yang, Y. Ju, and E. A. Carter, “Ab Initio Unimolecular Reaction Kinetics of CH₂C(=O)OCH₃ and CH₃C(=O)OCH₂ Radicals,” J. Phys. Chem. A, 119, 10553 (2015). doi: 10.1021/acs.jpca.5b08331
M. Lessio and E. A. Carter, “What is the Role of Pyridinium in Pyridine-Catalyzed CO₂ Reduction on p-GaP Photocathodes?,” J. Am. Chem. Soc., 137, 13248 (2015).
doi: 10.1021/jacs.5b08639
J. Xia and E. A. Carter, “Reply to Comment on ‘Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation,’ Phys. Rev. B, 91, 045124 (2015),” Phys. Rev. B, 92, 117102 (2015). doi: 10.1103/PhysRevB.92.117102
C. X. Kronawitter, M. Lessio, P. Zhao, C. Riplinger, J. A. Boscoboinik, D. Starr, P. Sutter, E. A. Carter, and B. E. Koel, “Observation of Surface-Bound Negatively Charged Hydride and Hydroxide on GaP(110) in H₂O Environments,” J. Phys. Chem. C, 119, 17762 (2015). doi: 10.1021/acs.jpcc.5b05361
M. Chen, J. R. Vella, F. H. Stillinger, E. A. Carter, A. Z. Panagiotopoulos, and P. G. Debenedetti, “Liquid Li Structure and Dynamics: A Comparison Between OFDFT and Second Nearest-Neighbor Embedded-Atom Method,” AIChE Journal, 61, 2841 (2015). doi: 10.1002/aic.14795
N. Alidoust and E. A. Carter, “First-principles assessment of hole transport in pure and Li-doped NiO,” Phys. Chem. Chem. Phys., 17, 18098 (2015). doi: 10.1039/c5cp03429a
K. Yu, F. Libisch, and E. A. Carter, “Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states,” J. Chem. Phys., 143, 102806 (2015). doi: 10.1063/1.4922260
T. Tan, X. Yang, C. M. Krauter, Y. Ju, and E. A. Carter, “Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals,” J. Phys. Chem. A, 119, 6377 (2015). doi: 10.1021/acs.jpca.5b03506
M. C. Toroker and E. A. Carter, “Strategies to suppress cation vacancies in metal oxide alloys: consequences for solar energy conversion,” J. Mat. Sci., 50, 5715 (2015). doi: 10.1007/s10853-015-9113-y
D. B. Krisiloff, J. M. Dieterich, F. Libisch, and E. A. Carter, “Numerical Challenges in a Cholesky-Decomposed Local Correlation Quantum Chemistry Framework,” in Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts, pp. 59-91, R. Melnick, Ed. (John Wiley & Sons, Inc.), ISBN: 978-1118853986 (2015). doi: 10.1002/9781118853887.ch3
C. Riplinger and E. A. Carter, “Cooperative Effects in Water Binding to Cuprous Oxide Surfaces,” J. Phys. Chem. C, 119, 9311 (2015). doi: 10.1021/acs.jpcc.5b00383
K. Yu and E. A. Carter, “A Strategy to Stabilize Kesterite CZTS for High-Performance Solar Cells,” Chem. Mater., 27, 2920 (2015). doi: 10.1021/acs.chemmater.5b00172
J. Cheng, F. Libisch, and E. A. Carter, “Dissociative Adsorption of O₂ on Al(111): The Role of Orientational Degrees of Freedom,” J. Phys. Chem. Lett., 6, 1661 (2015). doi: 10.1021/acs.jpclett.5b00597
V. B. Oyeyemi, J. M. Dieterich, D. B. Krisiloff, T. Tan, and E. A. Carter, “Bond Dissociation Energies of C₁₀ and C₁₈ Methyl Esters from Local Multireference Averaged-Coupled Pair Functional Theory,” J. Phys. Chem. A, 119, 3429 (2015). doi: 10.1021/jp512974k
M. Chen, J. Xia, C. Huang, J. M. Dieterich, L. Hung, I. Shin, and E. A. Carter, “Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations,” Comp. Phys. Comm., 190, 228 (2015). doi: 10.1016/j.cpc.2014.12.021
C. Riplinger and E. A. Carter, “Influence of Weak Brønsted Acids on Electrocatalytic CO₂ Reduction by Manganese and Rhenium Bipyridine Catalysts,” ACS Catal., 5, 900 (2015). doi: 10.1021/cs501687n
J. A. Keith, A. B. Muñoz-García, M. Lessio, and E. A. Carter, “Cluster Models for Studying CO₂ Reduction on Semiconductor Photoelectrodes,” Top. Catal., 58, 46 (2015). doi: 10.1007/s11244-014-0341-1
J. Xia and E. A. Carter, “Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation,” Phys. Rev. B, 91, 045124, (2015). doi: 10.1103/PhysRevB.91.045124
X. Yang, D. Felsmann, N. Kurimoto, J. Krüger, T. Wada, T. Tan, E. A. Carter, K. Kohse-Höinghaus, and Y. Ju, “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 (2015). doi: 10.1016/j.proci.2014.05.058
J. M. Dieterich and E. A. Carter, “Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization,” Comp. Theor. Chem., 1051, 47 (2015). (Editor’s Choice) doi: 10.1016/j.comptc.2014.10.030
C. Riplinger, M. D. Sampson, A. M. Ritzmann, C. P. Kubiak, and E. A. Carter, “Mechanistic Contrasts between Manganese and Rhenium Bipyridine Electrocatalysts for the Reduction of Carbon Dioxide,” J. Am. Chem. Soc., 136, 16285 (2014). doi: 10.1021/ja508192y
A. B. Muñoz-García, A. M. Ritzmann, M. Pavone, J.A. Keith, and E. A. Carter, “Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics,” Acc. Chem. Res., 47, 3340 (2014). doi: 10.1021/ar4003174
J. M. Dieterich, D. B. Krisiloff, A. Gaenko, F. Libisch, T. L. Windus, M. S. Gordon, and E. A. Carter, “Shared-memory parallelization of a local correlation multi-reference CI program,” Comput. Phys. Commun., 185, 3175 (2014). doi: 10.1016/j.cpc.2014.08.016
C. X. Kronawitter, C. Riplinger, X. He, P. Zahl, E. A. Carter, P. Sutter, and B. E. Koel, “Hydrogen-Bonded Cyclic Water Clusters Nucleated on an Oxide Surface,” J. Am. Chem. Soc., 136, 13283 (2014). doi: 10.1021/ja5056214
F. Libisch, C. Huang, and E. A. Carter, “Embedded Correlated Wavefunction Schemes: Theory and Applications,” Acc. Chem. Res., 47, 2768 (2014). (Cover Article) doi: 10.1021/ar500086h
C. X. Kronawitter, I. Zegkinoglou, S.-H. Shen, P. Liao, I. S. Cho, O. Zandi, K. Lashgari, G. Westin, J.-H. Guo, F. J. Himpsel, E. A. Carter, X. L. Zheng, T. W. Hamann, B. E. Koel, S. S. Mao, and L. Vayssieres, “Titanium incorporation into hematite photoelectrodes: theoretical considerations and experimental observations,” Energy Environ. Sci., 7, 3100 (2014). doi: 10.1039/c4ee01066c
V. B. Oyeyemi, J. A. Keith, and E. A. Carter, “Accurate Bond Energies of Biodiesel Methyl Esters from Multireference Averaged Coupled-Pair Functional Calculations,” J. Phys. Chem. A, 118, 7392 (2014). doi: 10.1021/jp412727w
S. Suthirakun, S. Cheetu Ammal, A. B. Muñoz-García, G. Xiao, F. Chen, H.-C. zur Loye, E. A. Carter, and A. Heyden, “Theoretical Investigation of H₂ Oxidation on the Sr₂Fe_1.5Mo_0.5O₆ (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions,” J. Am. Chem. Soc., 136 8374 (2014). doi: 10.1021/ja502629j
N. Alidoust, M. C. Toroker, and E. A. Carter, “Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion,” J. Phys. Chem. B, 118, 7963 (2014). doi: 10.1021/jp500878s
M. Pavone, A. B. Muñoz-García, A. M. Ritzmann, and E. A. Carter, “First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation,” J. Phys. Chem. C, 118, 13346 (2014). doi: 10.1021/jp500352h
I. Shin and E. A. Carter, “Simulations of dislocation mobility in magnesium from first principles,” Int. J. Plasticity, 60, 58 (2014). doi: 10.1016/j.ijplas.2014.04.002
V. B. Oyeyemi, J. A. Keith, and E. A. Carter, “Trends in Bond Dissociation Energies of Alcohols and Aldehydes Computed with Multireference Averaged Coupled-Pair Functional Theory,” J. Phys. Chem. A, 118, 3039 (2014). doi: 10.1021/jp501636r
A. M. Ritzmann, M. Pavone, A. B. Muñoz-García, J. A. Keith, and E. A. Carter, “Ab initio DFT+U analysis of oxygen transport in LaCoO₃: the effect of Co³⁺ magnetic states,” J. Mater. Chem. A, 2, 8060 (2014). doi: 10.1039/c4ta00801d
I. Shin and E. A. Carter, “Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors,” J. Chem. Phys., 140, 18A531 (2014). doi: 10.1063/1.4869867
Y. Ke, F. Libisch, J. Xia, and E. A. Carter, “Angular momentum dependent orbital-free density functional theory: Formulation and implementation,” Phys. Rev. B, 89, 155112 (2014). doi: 10.1103/PhysRevB.89.155112
C. Huang, F. Libisch, Q. Peng, and E. A. Carter, “Time-dependent potential-functional embedding theory,” J. Chem. Phys., 140, 124113 (2014). doi: 10.1063/1.4869538
K. Yu and E. A. Carter, “Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials,” J. Chem. Phys., 140, 121105 (2014). doi: 10.1063/1.4869718
D. K. Kanan, J. A. Keith, and E. A. Carter, “First-Principles Modeling of Electrochemical Water Oxidation on MnO:ZnO(001),” ChemElectroChem, 1, 407 (2014). doi: 10.1002/celc.201300089
L. Isseroff Bendavid and E. A. Carter, “Status in Calculating Electronic Excited States in Transition Metal Oxides from First Principles,” in Topics in Current Chemistry, Vol. 347, pp. 47-98, C. Di Valentin, S. Botti, and M. Cococcioni, Eds. (Springer, Germany), ISBN: 978-3-642-55067-6 (2014). doi: 10.1007/128_2013_503
V. B. Oyeyemi, D. B. Krisiloff, J. A. Keith, F. Libisch, M. Pavone, and E. A. Carter, “Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons,” J. Chem. Phys., 140, 044317 (2014). doi: 10.1063/1.4862159
N. Alidoust, M. C. Toroker, J. A. Keith, and E. A. Carter, “Significant Reduction in NiO Band Gap Upon Formation of Li_xNi_1−xO alloys: Applications to Solar Energy Conversion,” ChemSusChem, 7, 195 (2014). doi: 10.1002/cssc.201300595
J. Xia and E. A. Carter, “Orbital-free density functional theory study of crystalline Li–Si alloys,” J. Power Sources, 254, 62 (2014). doi: 10.1016/j.jpowsour.2013.12.097
D. B. Krisiloff, V. B. Oyeyemi, F. Libisch, and E. A. Carter, “Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional,” J. Chem. Phys., 140, 024102 (2014). doi: 10.1063/1.4861035
I. Shin and E. A. Carter, “First-principles simulations of plasticity in body-centered-cubic magnesium–lithium alloys,” Acta Materialia, 64, 198 (2014). doi: 10.1016/j.actamat.2013.10.030
L. Isseroff Bendavid and E. A. Carter, “CO₂ Adsorption on Cu₂O(111): A DFT+U and DFT-D Study,” J. Phys. Chem. C, 117, 26048 (2013). doi: 10.1021/jp407468t
L. Isseroff Bendavid and E. A. Carter, “First-Principles Predictions of the Structure, Stability, and Photocatalytic Potential of Cu₂O Surfaces,” J. Phys. Chem. B, 117, 15750 (2013). doi: 10.1021/jp406454c
M. Chen, L. Hung, C. Huang, J. Xia, and E. A. Carter, “The melting point of lithium: an orbital-free first-principles molecular dynamics study,” Molecular Physics, 111, 3448 (2013). doi: 10.1080/00268976.2013.828379
J. A. Keith and E. A. Carter, “Theoretical Insights into Electrochemical CO₂ Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles,” J. Phys. Chem. Lett., 4, 4058 (2013). doi: 10.1021/jz4021519; Correction: J. Phys. Chem. Lett., 6, 568 (2015). doi: 10.1021/acs.jpclett.5b00170
F. Libisch, J. Cheng, and E. A. Carter, “Electron-Transfer-Induced Dissociation of H₂ on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory,” Z. Phys. Chem., 227, 1455 (2013). doi: 10.1524/zpch.2013.0406; Correction: F. Libisch, C. M. Krauter, and E. A. Carter, “Corrigendum to: Plasmon-Driven Dissociation of H₂ on Gold Nanoclusters,” Z. Phys. Chem., 230, 131 (2016). doi: 10.1515/zpch-2015-5001
J. A. Keith, K. A. Grice, C. P. Kubiak, and E. A. Carter, “Elucidation of the Selectivity of Proton-Dependent Electrocatalytic CO₂ Reduction by fac-Re(bpy)(CO)₃Cl,” J. Am. Chem. Soc., 135,15823 (2013). doi: 10.1021/ja406456g
L. Isseroff Bendavid and E. A. Carter, “First principles study of bonding, adhesion, and electronic structure at the Cu₂O(111)/ZnO(1010) interface,” Surf. Sci., 618, 62 (2013). doi: 10.1016/j.susc.2013.07.027
A. M. Ritzmann, A. B. Muñoz-García, M. Pavone, J. A. Keith, and E. A. Carter, “Ab initio evaluation of oxygen diffusivity in LaFeO₃: the role of lanthanum vacancies,” MRS Communications, 3, 161 (2013). doi: 10.1557/mrc.2013.28
D. K. Kanan, J. A. Keith, and E. A. Carter, “Water adsorption on MnO:ZnO(001) – From single molecules to bilayer coverage,” Surf. Sci., 617, 218 (2013). doi: 10.1016/j.susc.2013.07.023
I. Shin and E. A. Carter, “Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum,” Phys. Rev. B, 88, 064106 (2013). doi: 10.1103/PhysRevB.88.064106
Y. Ke, F. Libisch, J. Xia, L.-W. Wang, and E. A. Carter, “Angular-Momentum-Dependent Orbital-Free Density Functional Theory,” Phys. Rev. Lett., 111, 066402 (2013). doi: 10.1103/PhysRevLett.111.066402
A. M. Ritzmann, A. B. Muñoz-García, M. Pavone, J. A. Keith, and E. A. Carter, “Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La_1-xSr_xFeO_3-δ (x = 0, 0.25, 0.50),” Chem. Mater., 25, 3011 (2013). doi: 10.1021/cm401052w
D. K. Kanan and E. A. Carter, “Optical Excitations in MnO and MnO:ZnO via Embedded CASPT2 Theory and Their Implications for Solar Energy Conversion,” J. Phys. Chem. C, 117, 13816 (2013). doi: 10.1021/jp4024475
D. K. Kanan and E. A. Carter, “Ab initio study of electron and hole transport in pure and doped MnO and MnO:ZnO alloy,” J. Mater. Chem. A, 1, 9246 (2013). doi: 10.1039/c3ta11265a
E. E. Benson, M. D. Sampson, K. A. Grice, J. M. Smieja, J. D. Froehlich, D. Friebel, J. A. Keith, E. A. Carter, A. Nilsson, and C. P. Kubiak, “The Electronic States of Rhenium Bipyridyl Electrocatalysts for CO₂ Reduction as Revealed by X-Ray Absorption Spectroscopy and Computational Quantum Chemistry,” Angew. Chem. Int. Ed., 52, 4841 (2013). doi: 10.1002/anie.201209911
A. B. Muñoz-García, M. Pavone, A. M. Ritzmann, and E. A. Carter, “Oxide ion transport in Sr₂Fe_1.5Mo_0.5O_6–δ, a mixed ion-electron conductor: new insights from first principles modeling,” Phys. Chem. Chem. Phys., 15, 6250 (2013). doi: 10.1039/c3cp50995h
J. A. Keith and E. A. Carter, “Electrochemical reactivities of pyridinium in solution: consequences for CO₂ reduction mechanisms,” Chem. Sci., 4, 1490 (2013). doi: 10.1039/c3sc22296a
P. Liao and E. A. Carter, “New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides,” Chem. Soc. Rev., 42, 2401 (2013). doi: 10.1039/c2cs35267b
L. Y. Isseroff and E. A. Carter, “Electronic Structure of Pure and Doped Cuprous Oxide with Copper Vacancies: Suppression of Trap States,” Chem. Mater., 25, 253 (2013). doi: 10.1021/cm3040278
M. C. Toroker and E. A. Carter, “Transition metal oxide alloys as potential solar energy conversion materials,” J. Mater. Chem. A, 1, 2474 (2013). (Hot Article) doi: 10.1039/c2ta00816e
S. Mukherjee, F. Libisch, N. Large, O. Neumann, L. V. Brown, J. Cheng, J. B. Lassiter, E. A. Carter, P. Nordlander, and N. J. Halas, “Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H₂ on Au,” Nano Letters, 13, 240 (2013). (WOS Highly Cited Paper in 2021-22) doi: 10.1021/nl303940z
J. Xia and E. A. Carter, “Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials,” Phys. Rev. B, 86, 235109 (2012).
doi: 10.1103/PhysRevB.86.235109
F. Libisch, C. Huang, P. Liao, M. Pavone, and E. A. Carter, “Origin of the Energy Barrier to Chemical Reactions of O₂ on Al(111): Evidence for Charge Transfer, Not Spin Selection,” Phys. Rev. Lett., 109, 198303 (2012). doi: 10.1103/PhysRevLett.109.198303
J. A. Keith and E. A. Carter, “Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals,” J. Chem. Theor. Comp., 8, 3187 (2012). doi: 10.1021/ct300295g
A. B. Muñoz-García and E. A. Carter, “Non-innocent Dissociation of H₂O on GaP(110): Implications for Electrochemical Reduction of CO₂,” J. Am. Chem. Soc., 134, 13600 (2012). (Highlighted Article) doi: 10.1021/ja3063106
T. Tan, M. Pavone, D. B. Krisiloff, and E. A. Carter, “Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals,” J. Phys. Chem. A, 116, 8431 (2012). doi: 10.1021/jp304811z; Correction: J. Phys. Chem. A, 119, 2186 (2015). doi: 10.1021/acs.jpca.5b01185
M. C. Toroker and E. A. Carter, “Hole Transport in Nonstoichiometric and Doped Wüstite,” J. Phys. Chem. C, 116, 17403 (2012). doi: 10.1021/jp3047664
P. Liao, J. A. Keith, and E. A. Carter, “Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis,” J. Am. Chem. Soc., 134, 13296 (2012). (WOS Highly Cited Paper in 2021-22) doi: 10.1021/ja301567f
P. Liao and E. A. Carter, “Hole transport in pure and doped hematite,” J. Appl. Phys., 112, 013701 (2012). doi: 10.1063/1.4730634
L. Y. Isseroff and E. A. Carter, “Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu₂O,” Phys. Rev. B, 85, 235142 (2012). doi: 10.1103/PhysRevB.85.235142
J. A. Keith and E. A. Carter, “Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO₂,” J. Am. Chem. Soc., 134, 7580 (2012). doi: 10.1021/ja300128e; Erratum: J. Am. Chem. Soc., 135, 7386 (2013). doi: 10.1021/ja402838u
D. K. Kanan and E. A. Carter, “Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst,” J. Phys. Chem. C, 116, 9876 (2012). doi: 10.1021/jp300590d
D. B. Krisiloff and E. A. Carter, “Approximately size extensive local multireference singles and doubles configuration interaction,” Phys. Chem. Chem. Phys., 14, 7710 (2012). doi: 10.1039/c2cp23757a
A. B. Muñoz-García, D. E. Bugaris, M. Pavone, J. P. Hodges, A. Huq, F. Chen, H.-C. zur Loye, and E. A. Carter, “Unveiling Structure−Property Relationships in Sr₂Fe_1.5Mo_0.5O_6−δ, an Electrode Material for Symmetric Solid Oxide Fuel Cells,” J. Am. Chem. Soc., 134, 6826 (2012). doi: 10.1021/ja300831k
J. Xia, C. Huang, I. Shin, and E. A. Carter, “Can orbital-free density functional theory simulate molecules?” J. Chem. Phys., 136, 084102 (2012). (Cover Article) doi: 10.1063/1.3685604
C. Huang and E. A. Carter, “Toward an orbital-free density functional theory of transition metals based on an electron density decomposition,” Phys. Rev. B, 85, 045126 (2012). doi: 10.1103/PhysRevB.85.045126
L. Hung, C. Huang, and E. A. Carter, “Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory,” Comm. Comp. Phys., 12, 135 (2012). doi: 10.4208/cicp.190111.090911a
V. Oyeyemi, J. A. Keith, M. Pavone, and E. A. Carter, “Insufficient Hartree–Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures,” J. Phys. Chem. Lett., 3, 289 (2012). doi: 10.1021/jz201564g
D. K. Kanan, S. Sharifzadeh, and E. A. Carter, “Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype,” Chem. Phys. Lett., 519, 18 (2012). (Editor’s Choice) doi: 10.1016/j.cplett.2011.11.003
I. Shin and E. A. Carter, “Orbital-free density functional theory simulations of dislocations in magnesium,” Modell. Simul. Mater. Sci. Eng., 20, 015006 (2012). (Cover Article) doi: 10.1088/0965-0393/20/1/015006
V. B. Oyeyemi, M. Pavone, and E. A. Carter, “Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction,” ChemPhysChem, 12, 3354 (2011). doi: 10.1002/cphc.201100447
M. Pavone, A. M. Ritzmann, and E. A. Carter, “Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials,” Energy Environ. Sci., 4, 4933 (2011). doi: 10.1039/c1ee02377b
P. Liao and E. A. Carter, “Optical Excitations in Hematite (α-Fe₂O₃) via Embedded Cluster Models: A CASPT2 Study,” J. Phys. Chem. C, 115, 20795 (2011). doi: 10.1021/jp206991v
C. Huang and E. A. Carter, “Direct minimization of the optimized effective problem based on efficient finite differences,” Phys. Rev. B, 84, 165122 (2011). doi: 10.1103/PhysRevB.84.165122
C. Huang and E. A. Carter, “Potential-functional embedding theory for molecules and materials,” J. Chem. Phys., 135, 194104 (2011). (Editor’s Choice, Highlighted Article “Journal of Chemical Physics 80^th Anniversary Collection”) doi: 10.1063/1.3659293
A. B. Muñoz-García, M. Pavone, and E. A. Carter, “Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr₂FeMoO₆: Implications for Ion and Electron Transport,” Chem. Mater., 23, 4525 (2011). doi: 10.1021/cm201799c
M. Caspary Toroker, D. K. Kanan, N. Alidoust, L. Y. Isseroff, P. Liao, and E. A. Carter, “First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes,” Phys. Chem. Chem. Phys., 13, 16644 (2011). (WOS Highly Cited Paper in 2021-22) doi: 10.1039/c1cp22128k
P. Liao and E. A. Carter, “Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe₂O₃) as a benchmark,” Phys. Chem. Chem. Phys., 13, 15189 (2011). doi: 10.1039/c1cp20829b
L. Hung and E. A. Carter, “Ductile processes at aluminium crack tips: comparison of orbital-free density functional theory with classical potential predictions,” Modell. Simul. Mater. Sci. Eng., 19, 045002 (2011). doi: 10.1088/0965-0393/19/4/045002
C. Huang, M. Pavone, and E. A. Carter, “Quantum mechanical embedding theory based on a unique embedding potential,” J. Chem. Phys., 134, 154110 (2011). doi: 10.1063/1.3577516
K. A. Marino, B. Hinnemann, and E. A. Carter, “Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory,” Proc. Natl. Acad. Sci. U.S.A., 108, 5480 (2011). (Highlighted Article “From the Cover”) doi: 10.1073/pnas.1102426108
P. Liao, M. Caspary Toroker, and E. A. Carter, “Electron Transport in Pure and Doped Hematite,” Nano Letters, 11, 1775 (2011). doi: 10.1021/nl200356n
L. Hung and E. A. Carter, “Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin [111] Al Nanowires,” J. Phys. Chem. C, 115, 6269 (2011). doi: 10.1021/jp112196t
I. Milas, B. Hinnemann, and E. A. Carter, “Diffusion of Al, O, Pt, Hf, and Y atoms on α-Al₂O₃(0001): implications for the role of alloying elements in thermal barrier coatings,” J. Mater. Chem., 21, 1447 (2011). doi: 10.1039/c0jm02212h
T. S. Chwee and E. A. Carter, “Valence Excited States in Large Molecules via Local Multireference Singles and Doubles Configuration Interaction,” J. Chem. Theory Comput., 7, 103 (2011). doi: 10.1021/ct100486q
T. S. Chwee and E. A. Carter, “Density fitting of two-electron integrals in local multireference single and double excitation configuration interaction calculations,” Molecular Physics, 108, 2519 (2010). doi: 10.1080/00268976.2010.508052
L. Hung, C. Huang, I. Shin, G. Ho, V. L. Lignères, and E. A. Carter, “Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations,” Comput. Phys. Commun., 181, 2208 (2010). doi: 10.1016/j.cpc.2010.09.001
P. Liao and E. A. Carter, “Ab initio density functional theory + U predictions of the shear response of iron oxides,” Acta Materialia, 58, 5912 (2010). doi: 10.1016/j.actamat.2010.07.007
Q. Peng, X. Zhang, C. Huang, E. A. Carter, and G. Lu, “Quantum mechanical study of solid solution effects on dislocation nucleation during nanoindentation,” Modell. Simul. Mater. Sci. Eng., 18, 075003 (2010). doi: 10.1088/0965-0393/18/7/075003
P. Liao and E. A. Carter, “Ab initio DFT + U predictions of tensile properties of iron oxides,” J. Mater. Chem., 20, 6703 (2010). doi: 10.1039/C0JM01199A
K. A. Marino and E. A. Carter, “Ni and Al diffusion in Ni-rich NiAl and the effect of Pt additions,” Intermetallics, 18, 1470 (2010). doi: 10.1016/j.intermet.2010.03.044
D. F. Johnson and E. A. Carter, “First Principles Assessment of Carbon Absorption into FeAl and Fe₃Si: Toward Prevention of Cementite Formation and Metal Dusting of Steels,” J. Phys. Chem. C, 114, 4436 (2010). doi: 10.1021/jp907883h
K. A. Marino and E. A. Carter, “The effect of platinum on Al diffusion kinetics in β-NiAl: Implications for thermal barrier coating lifetime,” Acta Materialia, 58, 2726 (2010). doi: 10.1016/j.actamat.2010.01.008
T. S. Chwee and E. A. Carter, “Cholesky decomposition within local multireference singles and doubles configuration interaction,” J. Chem. Phys., 132, 074104 (2010). doi: 10.1063/1.3315419
D. F. Johnson and E. A. Carter, “Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion,” J. Mater. Res., 25, 315 (2010). doi: 10.1557/JMR.2010.0036
C. Huang and E. A. Carter, “Nonlocal orbital-free kinetic energy density functional for semiconductors,” Phys. Rev. B, 81, 045206 (2010). (Editor’s Suggestion) doi: 10.1103/PhysRevB.81.045206
D. F. Johnson and E. A. Carter, “First-principles assessment of hydrogen absorption into FeAl and Fe₃Si: Towards prevention of steel embrittlement,” Acta Materialia, 58, 638 (2010). doi: 10.1016/j.actamat.2009.09.042
I. Shin, A. Ramasubramaniam, C. Huang, L. Hung, and E. A. Carter, “Orbital-free density functional theory simulations of dislocations in aluminum,” Philos. Mag., 89, 3195 (2009). doi: 10.1080/14786430903246353
S. Sharifzadeh, P. Huang, and E. A. Carter, “Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces,” J. Phys.: Condens. Matter, 21, 355501 (2009). doi: 10.1088/0953-8984/21/35/355501
L. Hung and E. A. Carter, “Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics,” Chem. Phys. Lett., 475, 163 (2009). (Cover Article) doi: 10.1016/j.cplett.2009.04.059
J. Chai, V. L. Lignères, G. Ho, E. A. Carter, and J. D. Weeks, “Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si,“ Chem. Phys. Lett., 473, 263 (2009). doi: 10.1016/j.cplett.2009.03.064
G. Ho and E. A. Carter, “Mechanical Response of Aluminum Nanowires via Orbital-Free Density Functional Theory,” J. Comput. Theor. Nanos., 6, 1236 (2009). (Cover Article) doi: 10.1166/jctn.2009.1172
N. J. Mosey and E. A. Carter, “Shear strength of chromia across multiple length scales: An LDA+U study,” Acta Materialia, 57, 2933 (2009). doi: 10.1016/j.actamat.2009.03.001
A. Ramasubramaniam, M. Itakura, and E. A. Carter, “Interatomic potentials for hydrogen in α–iron based on density functional theory,” Phys. Rev. B, 79, 174101 (2009). doi: 10.1103/PhysRevB.79.174101; Erratum: Phys. Rev. B, 81, 099902(E), (2010). doi: 10.1103/PhysRevB.81.099902
D. F. Johnson and E. A. Carter, “Structure and adhesion of MoSi₂/Ni interfaces: Evaluation of MoSi₂ as an alternative bond coat alloy,” Surf. Sci., 603, 1276 (2009). doi: 10.1016/j.susc.2009.03.018
D. F. Johnson and E. A. Carter, “Bonding and Adhesion at the SiC/Fe Interface,” J. Phys. Chem. A, 113, 4367 (2009). doi: 10.1021/jp8110259
I. Milas and E. A. Carter, “Effect of dopants on alumina grain boundary sliding: implications for creep inhibition,” J. Mater. Sci., 44, 1741 (2009). doi: 10.1007/s10853-008-3191-z
S. Sharifzadeh, P. Huang, and E. A. Carter, “All-electron embedded correlated wavefunction theory for condensed matter electronic structure,” Chem. Phys. Lett., 470, 347 (2009). doi: 10.1016/j.cplett.2009.01.072
K. A. Marino and E. A. Carter, “The Effect of Platinum on Diffusion Kinetics in β-NiAl: Implications for Thermal Barrier Coating Lifetimes,” ChemPhysChem, 10, 226 (2009). doi: 10.1002/cphc.200800528; Corrigendum: ChemPhysChem, 10, 2367 (2009). doi: 10.1002/cphc.200990058
N. J. Mosey and E. A. Carter, “Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales,” J. Mech. Phys. Solids, 57, 287 (2009). doi: 10.1016/j.jmps.2008.10.009
C. Huang and E. A. Carter, “Transferable local pseudopotentials for magnesium, aluminum and silicon,” Phys. Chem. Chem. Phys., 10, 7109 (2008). doi: 10.1039/b810407g
K. A. Marino and E. A. Carter, “First-principles characterization of Ni diffusion kinetics in β-NiAl,” Phys. Rev. B, 78, 184105 (2008). doi: 10.1103/PhysRevB.78.184105; Erratum: Phys. Rev. B, 80, 069901(E), (2009). doi: 10.1103/PhysRevB.80.069901
G. Ho, V. L. Lignères, and E. A. Carter, “Introducing PROFESS: A new program for orbital-free density functional theory calculations,” Comput. Phys. Commun., 179, 839 (2008). doi: 10.1016/j.cpc.2008.07.002
A. Ramasubramaniam, M. Itakura, M. Ortiz, and E. A. Carter, “Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations,” J. Mater. Res., 23, 2757 (2008). doi: 10.1557/JMR.2008.0340
G. Ho, C. Huang, and E. A. Carter, “Describing metal surfaces and nanostuctures with orbital-free density functional theory,” Curr. Opin. Solid State Mater. Sci., 11, 57 (2008). doi: 10.1016/j.cossms.2008.06.005
Q. Peng, X. Zhang, L. Hung, E. A. Carter, and G. Lu, “Quantum simulation of materials at micron scales and beyond,” Phys. Rev. B, 78, 054118 (2008). doi: 10.1103/PhysRevB.78.054118
E. A. Carter, “Challenges in Modeling Materials Properties Without Experimental Input,” Science, 321, 800 (2008). doi: 10.1126/science.1158009
K. A. Marino and E. A. Carter, “The effect of platinum on defect formation energies in β-NiAl,” Acta Materialia, 56, 3502 (2008). doi: 10.1016/j.actamat.2008.03.029
G. Ho, V. L. Lignères, and E. A. Carter, “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,” Phys. Rev. B, 78, 045105 (2008). doi: 10.1103/PhysRevB.78.045105
N. J. Mosey, P. Liao, and E. A. Carter, “Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations,” J. Chem. Phys., 129, 014103 (2008). doi: 10.1063/1.2943142
T. S. Chwee, A. B. Szilva, R. Lindh, and E. A. Carter, “Linear scaling multireference singles and doubles configuration interaction,” J. Chem. Phys., 128, 224106 (2008). doi: 10.1063/1.2937443
I. Milas, B. Hinnemann, and E. A. Carter, “Structure of an ion segregation to an alumina grain boundary: Implications for growth and creep,” J. Mater. Res., 23, 1494 (2008). doi: 10.1557/JMR.2008.0188
P. Huang and E. A. Carter, “Ab Initio Explanation of Tunneling Line Shapes for the Kondo Impurity State,” Nano Letters, 8, 1265 (2008). doi: 10.1021/nl0804203
S. Sharifzadeh, P. Huang, and E. A. Carter, “Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum,” J. Phys. Chem. C, 112, 4649 (2008). doi: 10.1021/jp710890a
A. Andersen and E. A. Carter, “First-principles-derived kinetics of the reactions involved in low-temperature dimethyl ether oxidation,” Molecular Physics, 106, 367 (2008). doi: 10.1080/00268970701837008; Erratum: Molecular Physics, 106, 963 (2008). doi: 10.1080/00268970802204645
P. Huang and E. A. Carter, “Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures,” Ann. Rev. Phys. Chem.,59, 261(2008). doi: 10.1146/annurev.physchem.59.032607.093528
D. F. Johnson and E. A. Carter, “Nonadiabaticity in the iron bcc to hcp phase transformation,” J. Chem. Phys., 128, 104703 (2008). doi: 10.1063/1.2883592
A. Ramasubramaniam and E. A. Carter, “Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research,” Materials Research Society Bulletin, 32, 913 (2007). doi: 10.1557/mrs2007.188
N. J. Mosey and E. A. Carter, “Ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations,” Phys. Rev. B, 76, 155123 (2007). doi: 10.1103/PhysRevB.76.155123
G. Ho, M. T. Ong, K. J. Caspersen, and E. A. Carter, “Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory,” PhysChemChemPhys, 9, 4951 (2007). (Cover Article) doi: 10.1039/b705455f
B. Hinnemann and E. A. Carter, “Adsorption of Al, O, Hf, Y, Pt, and S Atoms on α-Al₂O₃(0001),“ J. Phys. Chem. C, 111, 7105 (2007). (Cover Article) doi: 10.1021/jp068869c
K. M. Carling and E. A. Carter, “Effects of segregating elements on the adhesive strength and structure of the α-Al₂O₃/β-NiAl interface,” Acta Materialia, 55, 2791 (2007). doi: 10.1016/j.actamat.2006.12.020
K. Niedfeldt, P. Nordlander, and E. A. Carter, “Prediction of structure-dependent charge transfer rates for a Li atom outside a Si(001) surface,” Surf. Sci. Letters, 601, L29 (2007). doi: 10.1016/j.susc.2006.12.085
D. F. Johnson, D. E. Jiang, and E. A. Carter, “Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory,” Surf. Sci., 601, 699 (2007). doi: 10.1016/j.susc.2006.10.034
D. E. Jiang and E. A. Carter, “Prediction of a Highly Activated State of CO Adsorbed on an Al/Fe(100) Bimetallic Surface,” J. Phys. Chem. B, 110, 22213 (2006). doi: 10.1021/jp056123t
K. Niedfeldt, E. A. Carter, and P. Nordlander, “Influence of surface band gaps on the lifetimes of charge transfer states,” Surf. Sci., 600, 291 (2006). doi: 10.1016/j.susc.2006.08.005
P. Huang and E. A. Carter, “Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter,” J. Chem. Phys., 125, 084102 (2006). doi: 10.1063/1.2336428
K. Niedfeldt, P. Nordlander, and E. A. Carter, “Mechanism of enhanced broadening of the ionization level of Li outside transition metal surfaces,” Phys. Rev. B, 74, 115109 (2006). doi: 10.1103/PhysRevB.74.115109
P. Huang and E. A. Carter, “Local Electronic Structure around a Single Kondo Impurity,” Nano Letters, 6, 1146 (2006). (Cover Article) doi: 10.1021/nl0602847
R. L. Hayes, G. S. Ho, M. Ortiz, and E. A. Carter, “Prediction of dislocation nucleation during nanoindentation of Al_ʒMg by the orbital-free density functional theory local quasicontinuum method,” Phil. Mag., 86, 2343 (2006). doi: 10.1080/14786430500525829
K. M. Carling, W. Glover, H. Gunaydin, T. Mitchell, and E. A. Carter, “Comparison of S, Pt, and Hf adsorption on NiAl(110),” Surf. Sci., 600, 2079 (2006). doi: 10.1016/j.susc.2006.02.047
E. A. A. Jarvis and E. A. Carter, “A Nanoscale Mechanism of Fatigue in Ionic Solids, “Nano Letters, 6, 505 (2006). doi: 10.1021/nl0525655
A. Lew, K. Caspersen, E. A. Carter, and M. Ortiz, “Quantum mechanics based multiscale modeling of stress-induced phase transformations in iron,” J. Mech. Phys. Solids, 54, 1276 (2006). doi: 10.1016/j.jmps.2005.11.009
A. Andersen and E. A. Carter, “Insight into Selected Reactions in Low–Temperature Dimethyl Ether Combustion from Born–Oppenheimer Molecular Dynamics,” J. Phys. Chem. A, 110, 1393 (2006). doi: 10.1021/jp054509y
E. A. Carter and P. J. Rossky, “Editorial on Computational and Theoretical Chemistry,” Acc. Chem. Res., 39, 71 (2006). doi: 10.1021/ar050190o
R. L. Hayes and E. A. Carter, “Atomic origin of hysteresis during cyclic loading of Si due to bond rearrangements at the crack surfaces,” J. Chem. Phys., 123, 244704 (2005). doi: 10.1063/1.2137692
V. Cocula, C. J. Pickard, and E. A. Carter, “Ultrasoft spin-dependent pseudopotentials,” J. Chem. Phys., 123, 214101 (2005). doi: 10.1063/1.2121547
D. E. Jiang and E. A. Carter, “Effects of Alloying on the Chemistry of CO and H₂S on Fe Surfaces,” J. Phys. Chem. B, 109, 20469-20478 (2005). doi: 10.1021/jp052656q
D. E. Jiang and E. A. Carter, “First-principles study of the interfacial adhesion between SiO₂ and MoSi₂,” Phys. Rev. B, 72, 165410 (2005). doi: 10.1103/PhysRevB.72.165410
D. E. Jiang and E. A. Carter, “Prediction of strong adhesion at the MoSi₂/Fe interface,” Acta Materialia, 53, 4489 (2005). doi: 10.1016/j.actamat.2005.06.001
B. Zhou and E. A. Carter, “First principles local pseudopotential for silver: Towards orbital-free density-functional theory for transition metals,” J. Chem. Phys., 122, 184108 (2005). doi: 10.1063/1.1897379
R. L. Hayes, M. Fago, M. Ortiz, and E. A. Carter, “Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-continuum Method,” Multiscale Modeling and Simulation, 4, 359(2005). doi: 10.1137/040615869; Erratum: Multiscale Modeling and Simulation, 7, 1003 (2008). doi: 10.1137/080727531
V. Lignères and E. A. Carter, “An Introduction to Orbital-Free Density Functional Theory,” in Handbook of Materials Modeling, S.Yip (Ed.), 137-148 (2005). doi: 10.1007/978-1-4020-3286-8_9
D. E. Jiang and E. A. Carter, “First principles study of H₂S adsorption and dissociation on Fe(110),” Surf. Sci., 583, 60 (2005). doi: 10.1016/j.susc.2005.03.023
K. J. Caspersen and E. A. Carter, “Finding transition states for crystalline solid–solid phase transformations,” Proc. Natl. Acad. Sci., 102, 6738 (2005). doi: 10.1073/pnas.0408127102
D. E. Jiang and E. A. Carter, “Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles,” Phys. Rev. B, 71, 045402 (2005). doi: 10.1103/PhysRevB.71.045402
B. Zhou, V. Lignères, and E. A. Carter, “Improving the orbital-free density functional theory description of covalent materials,” J. Chem. Phys. 122, 044103 (2005). doi: 10.1063/1.1834563
D. E. Jiang and E. A. Carter, “Adsorption, Diffusion, and Dissociation of H₂S on Fe(100) from First Principles,” J. Phys. Chem. B, 108, 19140 (2004). doi: 10.1021/jp046475k
S. Serebrinsky, E. A. Carter, and M. Ortiz, “A quantum-mechanically informed continuum model of hydrogen embrittlement,” J. Mech. Phys. Sol., 52, 2403 (2004). doi: 10.1016/j.jmps.2004.02.010
D. E. Jiang and E. A. Carter, “Adsorption and dissociation of CO on Fe(110) from first principles,” Surf. Sci., 570, 167-177 (2004). doi: 10.1016/j.susc.2004.07.035
M. Fago, R. L. Hayes, E. A. Carter, and M. Ortiz, “Density-functional-theory-based local quasicontinuum method: Prediction of dislocation nucleation,” Phys. Rev. B, 70, 100102(R) (2004). doi: 10.1103/PhysRevB.70.100102
K. J. Caspersen, A. Lew, M. Ortiz, and E. A. Carter, “Importance of Shear in the bcc-to-hcp Transformation in Iron,” Phys. Rev. Lett., 93, 115501 (2004). doi: 10.1103/PhysRevLett.93.115501
D. E. Jiang and E. A. Carter, “First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals,” Acta Materialia, 52, 4801 (2004). doi: 10.1016/j.actamat.2004.06.037
E. Aprà, E. A. Carter, and A. Fortunelli, “Separability between valence and conduction bands in transition metal clusters,” Int. J. Quant. Chem., 100, 277 (2004). doi: 10.1002/qua.20192
K. Niedfeldt, E. A. Carter, and P. Nordlander, “First principles resonance widths for Li near an Al(001) surface: Predictions of scattered ion neutralization probabilities,” J. Chem. Phys., 121, 3751 (2004). doi: 10.1063/1.1777218
D. E. Jiang and E. A. Carter, “Diffusion of interstitial hydrogen into and through bcc Fe from first principles,” Phys. Rev. B, 70, 064102 (2004). doi: 10.1103/PhysRevB.70.064102
M. Bendikov, H. M. Duong, K. Starkey, K. N. Houk, E. A. Carter, and F. Wudl, “Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States,” J. Am. Chem. Soc., 126, 7416 (2004). doi: 10.1021/ja048919w; Erratum: J. Am. Chem. Soc., 126, 10493 (2004). doi: 10.1021/ja045878v
A. Arya and E. A. Carter, “Structure, bonding, and adhesion at the ZrC(100)/Fe(110) interface from first principles,” Surf. Sci., 560, 103 (2004). doi: 10.1016/j.susc.2004.04.022
R. L. Hayes, M. Ortiz, and E. A. Carter, “Universal binding-energy relation for crystals that accounts for surface relaxation,” Phys. Rev. B, 69, 172104 (2004). doi: 10.1103/PhysRevB.69.172104
R. Puthenkovilakam, E. A. Carter, and J. P. Chang, “First-principles exploration of alternative gate dielectrics: Electronic structure of ZrO₂/Si and ZrSiO₄/Si interfaces,” Phys. Rev. B, 69, 155329 (2004). doi: 10.1103/PhysRevB.69.155329
E. A. Carter and D. Walter, “Reduced scaling electron correlation methods,” In von Ragué Schleyer P, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer III HF, Schreiner PR, editors, Encyclopedia of Computational Chemistry (online edition). John Wiley & Sons, Ltd, Chichester, UK. Article online posting date: (15th April 2004). doi: 10.1002/0470845015.cu0024
B. Zhou, Y. A. Wang, and E. A. Carter, “Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment,” Phys. Rev. B, 69 125109 (2004). doi: 10.1103/PhysRevB.69.125109
V. Cocula and E. A. Carter, “Breakdown of the pseudopotential approximation for magnetic systems: Predicting magnetic quenching at the V(001) surface with spin-dependent pseudopotentials,” Phys. Rev. B, 69, 052404 (2004). doi: 10.1103/PhysRevB.69.052404
A. Venkatnathan, A. B. Szilva, D. Walter, R. J. Gdanitz, and E. A. Carter, “Size extensive modification of local multireference configuration interaction,” J. Chem. Phys., 120, 1693 (2004). doi: 10.1063/1.1635796
D. E. Jiang and E. A. Carter, “Adsorption and diffusion energetics of hydrogen atoms on Fe(110) from first principles,” Surf. Sci, 547, 85 (2003). doi: 10.1016/j.susc.2003.10.007
A. Andersen and E. A. Carter, “Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate,” J. Phys. Chem. A, 107, 9463 (2003). doi: 10.1021/jp035423c
V. Cocula, F. Starrost, S. C. Watson, and E. A. Carter, “Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals,” J. Chem. Phys., 119, 7659 (2003). doi: 10.1063/1.1609399
D. E. Jiang and E. A. Carter, “Carbon dissolution and diffusion in ferrite and austenite from first principles,” Phys. Rev. B, 67, 214103 (2003). doi: 10.1103/PhysRevB.67.214103
A. Andersen and E. A. Carter, “A Hybrid Density Functional Theory Study of the Low-Temperature Dimethyl Ether Combustion Pathways. I: Chain-Propagation,” Israel J. of Chem, 42, 245 (2003). doi: 10.1560/YQM7-5E5M-523Q-AQG2
A. Arya and E. A. Carter, “Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles,” J. Chem. Phys., 118, 8982 (2003). doi: 10.1063/1.1565323; Erratum: J. Chem. Phys. 120, 1142 (2004). doi: 10.1063/1.1631815
D. Walter, A. Venkatnathan, and E. A. Carter, “Local correlation in the virtual space in multireference singles and doubles configuration interaction,” J. Chem. Phys., 118, 8127 (2003). doi: 10.1063/1.1565314
K. M. Carling and E. A. Carter, “Orbital-free density functional theory calculations of the properties of Al, Mg and Al–Mg crystalline phases,” Mod. Sim. Mat. Sci. Eng., 11, 339 (2003). doi: 10.1088/0965-0393/11/3/307
W. C. Chiou, Jr. and E. A. Carter, “Structure and stability of Fe₃C-cementite surfaces from first principles,” Surf. Sci., 530, 87 (2003). doi: 10.1016/S0039-6028(03)00352-2
E. A. A. Jarvis and E. A. Carter, “Exploiting Covalency to Enhance Metal–Oxide and Oxide–Oxide Adhesion at Heterogeneous Interfaces,” J. of the Am. Ceramic Society, 86, 373 (2003). doi: 10.1111/j.1151-2916.2003.tb03309.x
A. Andersen and E. A. Carter, “First-Principles Dynamics along the Reaction Path of CH₃CH₂ + O₂ → H₂C=CH₂ + HOO: Evidence for Vibronic State Mixing and Neutral Hydrogen Transfer,” J. Phys. Chem. A., 106, 9672 (2002). doi: 10.1021/jp0206267
E. A. A. Jarvis and E. A. Carter, “An Atomic Perspective of a Doped Metal-Oxide Interface,” J. Phys. Chem. B, 106, 7995 (2002). doi: 10.1021/jp0257348
E. A. Jarvis and E. A. Carter, “Importance of open-shell effects in adhesion at metal-ceramic interfaces,” Phys. Rev. B, 66, 100103 (2002). doi: 10.1103/PhysRevB.66.100103
D. Walter, A. Szilva, K. Niedfeldt, and E. A. Carter, “Local weak-pairs pseudospectral multireference configuration interaction,” J. Chem. Phys., 117, 1982 (2002). doi: 10.1063/1.1487816
T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, “Reply to the Comment on ‘Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles’, Phys. Rev. Lett., 86, 5954 (2001) by Klüner et al.” Phys. Rev. Lett., 88, 209702 (2002). doi: 10.1103/PhysRevLett.88.209702
F. Starrost and E. A. Carter, “Modeling the full monty: baring the nature of surfaces across time and space,” Surf. Sci. Millennium Issue, 500, 323 (2002). doi: 10.1016/S0039-6028(01)01546-1
E. A. Jarvis and E. A. Carter, “The role of reactive elements in thermal barrier coatings,” Comp. Sci. Eng., 4, 33 (2002). doi: 10.1109/5992.988645
T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, “Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states,” J. Chem. Phys. 116, 42 (2002). doi: 10.1063/1.1420748
F. Starrost, H. Kim, S. C. Watson, E. Kaxiras, and E. A. Carter, “Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials,” Phys. Rev. B, 64, 235105 (2001). doi: 10.1103/PhysRevB.64.235105
D. Walter and E. A. Carter, “Multi-reference weak pairs local configuration interaction: efficient calculations of bond breaking,” Chem.Phys. Lett., 346, 177 (2001). doi: 10.1016/S0009-2614(01)00966-6
F. Starrost and E. A. Carter, “Quantum structural methods for the solid state and surfaces,” in the Encyclopedia of Chemical Physics and Physical Chemistry, J. H. Moore and N. Spencer, Eds. (Institute of Physics), 2, 1947 (2001).
E. A. A. Jarvis, A. Christensen, and E. A. Carter, “Weak bonding of alumina coatings on Ni(111),” Surf. Sci., 487, 55 (2001). doi: 10.1016/S0039-6028(01)01071-8
T. Kluener, N. Govind, Y. A. Wang, and E. A. Carter, “Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles,” Phys. Rev. Lett., 86, 5954 (2001). doi: 10.1103/PhysRevLett.86.5954
E. A. A. Jarvis and E. A. Carter, “Metallic Character of the Al₂O₃(0001)-(√31 x √31)R±9^oSurface Reconstruction,” J. Phys. Chem. B, 105, 4045 (2001). doi: 10.1021/jp003587c
A. Christensen and E. A. Carter, “Adhesion of ultrathin ZrO₂(111) films on Ni(111) from first principles,” J. Chem. Phys, 114, 5816 (2001). doi: 10.1063/1.1352079
A. Christensen, E. A. A. Jarvis, and E. A. Carter, “Atomic-Level Properties of Thermal Barrier Coatings: Characterization of Metal–Ceramic Interfaces,” in Chemical Dynamics in Extreme Environments, edited by R. A. Dressler, Advanced Series in Physical Chemistry, 11, Series Editor: C. Y. Ng (World Scientific, Singapore, 2001), pp 490-546. doi: 10.1142/9789812811882_0010
R. L. Hayes, E. Fattal, N. Govind, and E. A. Carter, “Long Live Vinylidene! A New View of the H₂C=C: → HC≡CH Rearrangement from ab Initio Molecular Dynamics,” J. Am. Chem. Soc., 123, 641 (2001). doi: 10.1021/ja000907x
E. A. A. Jarvis, R. L. Hayes, and E. A. Carter, “Effects of Oxidation on the Nanoscale Mechanisms of Crack Formation in Aluminum,” ChemPhysChem, 2, 55(2001). doi: 10.1002/1439-7641(20010119)2:1<55::AID-CPHC55>3.0.CO;2-S
A. Christensen and E. A. Carter, “First-principles characterization of a heteroceramic interface: ZrO₂(001) deposited on an α−Al₂O₃(1102) substrate,” Phys. Rev. B, 62, 16968 (2000). doi: 10.1103/PhysRevB.62.16968
Y. A. Wang and E. A. Carter, “Orbital-Free Kinetic-Energy Density Functional Theory,” in Theoretical Methods in Condensed Phase Chemistry, S. D. Schwartz, Ed., within the series “Progress in Theoretical Chemistry and Physics,” Kluwer, 117-184 (2002). doi.org/10.1007/0-306-46949-9_5
S. C. Watson and E. A. Carter, “Linear-scaling parallel algorithms for the first principles treatment of metals,” Comp. Phys. Comm., 128, 67 (2000). doi: 10.1016/S0010-4655(00)00064-3
E. A. A. Jarvis, E. Fattal, A. J. R. da Silva, and E. A. Carter, “Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics,” J. Phys. Chem. A, 104, 2333 (2000). doi: 10.1021/jp9919866
E. Fattal and E. A. Carter, “Ab Initio Reaction Energetics of Phosgene Decomposition by Zn²⁺ and Ni Atoms: Implications for Gas Mask Filters,” J. Phys. Chem. A, 104, 2248 (2000). (Cover Article) doi: 10.1021/jp992964m
E. A. Carter and E. B. Stechel, “Tribute to William Andrew Goddard III,” J. Phys. Chem. A, 104, 2145 (2000). https://pubs.acs.org/doi/10.1021/jp000180z
Y. A. Wang, N. Govind, and E. A. Carter, “Orbital-free kinetic-energy density functionals with a density-dependent kernel,” Phys. Rev. B, 60, 16350 (1999). doi: 10.1103/PhysRevB.60.16350; Erratum: Phys. Rev. B, 64, 089903-1 (2001). doi: 10.1103/PhysRevB.64.089903
Y. A. Wang and E. A. Carter, “Improved lower bounds for uncertaintylike relationships in many-body systems,” Phys. Rev. A, 60, 4153 (1999). doi: 10.1103/PhysRevA.60.4153
F. Terstegen, E. A. Carter, and V. Buss, “Interconversion Pathways of the Protonated β-Ionone Schiff Base: An Ab Initio Molecular Dynamics Study,”Int. J. Quant. Chem., 75, 141 (1999). doi: 10.1002/(SICI)1097-461X(1999)75:3<141::AID-QUA4>3.0.CO;2-9
N. Govind, Y. A. Wang, and E. A. Carter, “Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems,” J. Chem. Phys., 110, 7677 (1999). doi: 10.1063/1.478679
H. H. Wadleigh III, I. V. Ionova, and E. A. Carter, “Generalized symmetric Rayleigh–Ritz procedure applied to the closed-shell Hartree–Fock problem,” J. Chem. Phys., 110, 4152 (1999). doi: 10.1063/1.478299
N. Rom, E. Fattal, A. K. Gupta, E. A. Carter, and D. Neuhauser, “Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure,” J. Chem. Phys., 109, 8241 (1998). doi: 10.1063/1.477486
S. C. Watson and E. A. Carter, “Spin-dependent pseudopotentials,” Phys. Rev. B, 58, R13309 (1998). doi: 10.1103/PhysRevB.58.R13309
Y. A. Wang, N. Govind, and E. A. Carter, “Orbital-free kinetic-energy functionals for the nearly free electron gas,” Phys. Rev. B, 58, 13465 (1998). doi: 10.1103/PhysRevB.58.13465; Erratum: Phys. Rev. B, 64, 129901-1 (2001). doi: 10.1103/PhysRevB.60.17162
N. Govind, Y. A. Wang, A. J. R. da Silva, and E. A. Carter, “Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment,” Chem. Phys. Lett., 295, 129 (1998). doi: 10.1016/S0009-2614(98)00939-7
A. Christensen and E. A. Carter, “First-principles study of the surfaces of zirconia,” Phys. Rev. B, 58, 8050 (1998). doi: 10.1103/PhysRevB.58.8050
C. C. Tazartes, C. R. Anderson, and E. A. Carter, “Automated Selection of Optimal Gaussian Fits to Arbitrary Functions in Electronic Structure Theory,” J. Comp.Chem., 19, 1300 (1998). doi: 10.1002/(SICI)1096-987X(199808)19:11<1300::AID-JCC10>3.0.CO;2-P
B. E. Koel, D. A. Blank, and E. A. Carter, “Thermochemistry of the selective dehydrogenation of cyclohexane to benzene on Pt surfaces,” J. Mol. Catal A: Chemical., 131, 39 (1998). doi: 10.1016/S1381-1169(97)00255-0
A. J. R. da Silva, J. W. Pang, E. A. Carter, and D. Neuhauser, “Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories,” J. Phys. Chem. A., 102, 881 (1998). doi: 10.1021/jp9727198
S. Watson, B. J. Jesson, E. A. Carter, and P. A. Madden, “Ab initio pseudopotentials for orbital-free density functionals,” Europhys. Lett., 41, 37 (1998). doi: 10.1209/epl/i1998-00112-5
E. Fattal, M. R. Radeke, G. Reynolds, and E. A. Carter, “Ab Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH₃ on Si(100)-2 x 1,” J. Phys. Chem. B, 101, 8658 (1997). doi: 10.1021/jp9712967
M. R. Radeke and E. A. Carter, “Ab Initio Dynamics of Surface Chemistry,” Ann. Rev. Phys. Chem., 48, 243 (1997). doi: 10.1146/annurev.physchem.48.1.243
A. J. R. da Silva, H.-Y. Cheng, D. A. Gibson, K. L. Sorge, Z. Liu, and E. A. Carter, “Limitations of ab initio molecular dynamics simulations of simple reactions: F + H2 as a prototype,” Spectrochimica Acta Part A, 53, 1285 (1997). doi: 10.1016/S1386-1425(97)89474-7
D. A. Gibson and E. A. Carter, “Ab initio molecular dynamics of pseudorotating Li5,” Chem. Phys. Lett., 271, 266 (1997). doi: 10.1016/S0009-2614(97)00484-3
A. J. R. da Silva, M. R. Radeke, and E. A. Carter, “Ab initio molecular dynamics of H2 desorption from Si(100)-2 x 1,” Surf. Sci. Lett., 381, L628 (1997). doi: 10.1016/S0039-6028(97)00124-6
G. Reynolds and E. A. Carter, “Removal of the bottleneck in local correlation methods,” Chem. Phys. Lett., 265, 660 (1997). doi: 10.1016/S0009-2614(96)01491-1
M. R. Radeke and E. A. Carter, “Ab initio derived kinetic Monte Carlo model of H2 desorption from Si(100)-2×1,” Phys. Rev. B, 55, 4649 (1997). doi: 10.1103/PhysRevB.55.4649
D. A. Gibson and E. A. Carter, “Generalized valence bond molecular dynamics at constant temperature,” Mol. Phys., 89, 1265 (1996). doi: 10.1080/002689796173165
I. V. Ionova and E. A. Carter, “Error Vector Choice in Direct Inversion in the Iterative Subspace Method,” J. Comp. Chem., 17, 1836 (1996). doi: 10.1002/(SICI)1096-987X(199612)17:16<1836::AID-JCC4>3.0.CO;2-O
G. Reynolds, T. J. Martinez, and E. A. Carter, “Local weak pairs spectral and pseudospectral singles and doubles configuration interaction,” J. Chem. Phys., 105, 6455 (1996). doi: 10.1063/1.472495
M. R. Radeke and E. A. Carter, “A dynamically and kinetically consistent mechanism for H2 adsorption/desorption from Si(100)-2×1,” Phys. Rev. B, 54, 11803 (1996). doi: 10.1103/PhysRevB.54.11803
L. E. Carter and E. A. Carter, “Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces,” Surf. Sci., 360, 200 (1996). doi: 10.1016/0039-6028(96)00620-6
M. R. Radeke and E. A. Carter, “Ab initio explanation of the apparent violation of detailed balance for H2 adsorption/desorption from Si(100),” Surf. Sci., 355, L289 (1996). doi: 10.1016/0039-6028(96)00607-3
L. E. Carter and E. A. Carter, “Ab Initio-Derived Dynamics for F2 Reactions with Partially Fluorinated Si(100) Surfaces: Translational Activation as a Possible Etching Tool,” J. Chem. Phys., 100, 873 (1996). doi: 10.1021/jp952905i
T. J. Martinez and E. A. Carter, “Pseudospectral Methods Applied to the Electron Correlation Problem,” in Modern Electronic Structure Theory Part II, D. R. Yarkony, editor, Advanced Series in Physical Chemistry, Vol. 2, pp 1132-1165 (World Scientific, Singapore, 1995). doi: 10.1142/9789812832115_0006
I. V. Ionova and E. A. Carter, “Direct inversion in the iterative subspace-induced acceleration of the ridge method for finding transition states,” J. Chem. Phys., 103, 5437 (1995). doi: 10.1063/1.470579
T. J. Martinez and E. A. Carter, “Pseudospectral correlation methods on distributed memory parallel architectures,” Chem. Phys. Lett., 241, 490 (1995). doi: 10.1016/0009-2614(95)00654-M
D. A. Gibson, I. V. Ionova, and E. A. Carter, “A comparison of Car—Parrinello and Born-Oppenheimer generalized valence bond molecular dynamics,” Chem. Phys. Lett., 240, 261 (1995). doi: 10.1016/0009-2614(95)00537-E
T. J. Martinez and E. A. Carter, “Pseudospectral multireference single and double excitation configuration interaction,” J. Chem. Phys., 102, 7564 (1995). doi: 10.1063/1.469088
T.-M. Chang and E. A. Carter, “Structures and Growth Mechanisms for Heteroepitaxial fcc(111) Thin Metal Films,” J. Phys. Chem., 99, 7637 (1995). doi: 10.1021/j100019a051
Z. Liu, L. E. Carter, and E. A. Carter, “Full Configuration Interaction Molecular Dynamics of Na2 and Na3,”J. Phys. Chem., 99, 4355 (1995). doi: 10.1021/j100013a001
M. R. Radeke and E. A. Carter, “Interfacial strain-enhanced reconstruction of Au multilayer films on Rh(100),” Phys. Rev. B, 51, 4388 (1995). doi: 10.1103/PhysRevB.51.4388
I. V. Ionova and E. A. Carter, “Orbital-based direct inversion in the iterative subspace for the generalized valence bond method,” J. Chem. Phys., 102, 1251 (1995). doi: 10.1063/1.468912
L. E. Carter and E. A. Carter, “F2 reaction dynamics with defective Si(100): defect-insensitive surface chemistry,” Surf. Sci., 323, 39 (1995). doi: 10.1016/0039-6028(94)00622-9
T.-M. Chang and E. A. Carter, “Mean-field theory of heteroepitaxial thin metal film morphologies,” Surf. Sci., 318, 187 (1994). doi: 10.1016/0039-6028(94)90354-9
G. G. Reynolds and E. A. Carter, “Bimetallic Thermochemistry: Perturbations in M-H and M-C Bonds Due to the Presence of M’,” J. Phys. Chem., 98, 8144 (1994). doi: 10.1021/j100084a037
L. E. Carter and E. A. Carter, “Influence of single atomic height steps on F2 reactions with Si(100)-2×1,” J. Vac. Sci. Tech. A, 12, 2235 (1994). doi: 10.1116/1.579121
C. J. Wu, I. V. Ionova, and E. A. Carter, “First-principles-derived rate constants for H adatom surface diffusion on Si(100)-2×1,” Phys. Rev. B, 49, 13488 (1994). doi: 10.1103/PhysRevB.49.13488
I. V. Ionova and E. A. Carter, “O(N³) scaling of two-electron integrals during molecular geometry optimization,” J. Chem. Phys., 100, 6562 (1994). doi: 10.1063/1.467065
T. J. Martinez and E. A. Carter, “Pseudospectral Møller–Plesset perturbation theory through third order,” J. Chem. Phys., 100, 3631 (1994). doi: 10.1063/1.466350
L. E. Carter, S. Khodabandeh, P. C. Weakliem, and E. A. Carter, “First-principles-derived dynamics of F₂ reactive scattering on Si(100)-2×1,” J. Chem. Phys., 100, 2277 (1994). doi: 10.1063/1.466526
B. Hartke and E. A. Carter, “Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster,” Chem. Phys. Lett., 216, 324 (1993). doi: 10.1016/0009-2614(93)90103-8
D. A. Gibson and E. A. Carter, “Time-Reversible Multiple Time Scale ab Initio Molecular Dynamics,” J. Phys. Chem., 97, 13429 (1993). doi: 10.1021/j100153a002
C. J. Wu, I. V. Ionova, and E. A. Carter, “Ab initio H₂ desorption pathways for H/Si(100): the role of SiH_2(a),” Surf. Sci., 295, 64 (1993). doi: 10.1016/0039-6028(93)90185-M
L. E. Carter, P. C. Weakliem, and E. A. Carter, “Temperature and composition dependent structures of Si_xGe_1-x/Si and Si_xGe_1-x/Ge superlattices,” J. Vac. Sci. Tech. A, 11, 2059 (1993). doi: 10.1116/1.578410
T. J. Martinez and E. A. Carter, “Pseudospectral double excitation configuration interaction,” J. Chem. Phys., 98, 7081 (1993). doi: 10.1063/1.464751
S. Khodabandeh and E. A. Carter, “Methyl substitution in carbenes: Lack of steric or hyperconjugative stabilization effects on the CH3CH singlet-triplet splitting,” J. Phys. Chem., 97, 4360 (1993). doi: 10.1021/j100119a018
B. C. Bolding and E. A. Carter, “Two-dimensional Metallic Adlayers: Dispersion Versus Island Formation,” in “On Clusters and Clustering, From Atoms to Fractals,” P. J. Reynolds, ed.; in the series “Random Processes and Materials,” (Elsevier, Amsterdam, 1993), 167. doi: 10.1016/B978-0-444-89022-1.50021-3
I. V. Ionova and E. A. Carter, “Ridge method for finding saddle points on potential energy surfaces,” J. Chem. Phys., 98, 6377 (1993). doi: 10.1063/1.465100
H. Wang and E. A. Carter, “Metal-metal bonding in Engel-Brewer intermetallics: “Anomalous” charge transfer in ZrPt₃,” J. Am. Chem. Soc., 115, 2357 (1993). doi: 10.1021/ja00059a034
P. C. Weakliem and E. A. Carter, “Surface chemical reactions studied via ab initio-derived molecular dynamics simulations: Fluorine etching of Si(100),” J. Chem. Phys., 98, 737 (1993). doi: 10.1063/1.464620
B. Hartke, D. A. Gibson, and E. A. Carter, “Multiple Time Scale Hartree–Fock Molecular Dynamics,” Int. J. Quantum Chem., 45, 59 (1993). doi: 10.1002/qua.560450109
B. C. Bolding and E. A. Carter, “Minimization of Periodic-Boundary-Induced Strain in Interface Simulations,” Molecular Simulation, 9, 269 (1992). doi: 10.1080/08927029208047433
B. Hartke and E. A. Carter, “Ab Initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing,” J. Chem. Phys., 97, 6569 (1992). doi: 10.1063/1.463660
C. J. Wu and E. A. Carter, “Anisotropic diffusion of hydrogen atoms on the Si(100)-2×1 surface,” Phys. Rev. B, 46, 4651 (1992). doi: 10.1103/PhysRevB.46.4651
T. J. Martinez, A. Mehta, and E. A. Carter, “Pseudospectral full configuration interaction,” J. Chem. Phys., 97, 1876 (1992). doi: 10.1063/1.463176; Erratum: 99, 4238 (1993). doi: 10.1063/1.466235
P. C. Weakliem, C. J. Wu, and E. A. Carter, “First-Principles-Derived Dynamics of a Surface Reaction: Fluorine Etching of Si(100),” Phys. Rev. Lett., 69, 200 (1992). doi: 10.1103/PhysRevLett.69.200; Erratum: 69, 1475 (1992). doi: 10.1103/PhysRevLett.69.1475
P. C. Weakliem and E. A. Carter, “Surface and bulk equilibrium structures of silicon-germanium alloys from Monte Carlo simulations,” Phys. Rev. B, 45, 13458 (1992). doi: 10.1103/PhysRevB.45.13458
C. J. Wu and E. A. Carter, “Structures and adsorption energetics of chemisorbed fluorine atoms on Si(100)-2×1,” Phys. Rev. B, 45, 9065 (1992). doi: 10.1103/PhysRevB.45.9065
B. C. Bolding and E. A. Carter, “Effect of strain on thin film growth: deposition of Ni on Ag(100),” Surface Sci., 268, 142 (1992). doi: 10.1016/0039-6028(92)90957-8
P. C. Weakliem and E. A. Carter, “Constant temperature molecular dynamics simulations of Si(100) and Ge(100): Equilibrium structures and short-time behavior,” J. Chem. Phys., 96, 3240 (1992). doi: 10.1063/1.461968
B. Hartke and E. A. Carter, “Spin eigenstate-dependent Hartree—Fock molecular dynamics,” Chem. Phys. Lett., 189, 358 (1992). doi: 10.1016/0009-2614(92)85215-V
H. Wang and E. A. Carter, “Metal-Metal Bonding in Transition-Metal Clusters with Open d Shells: Pt3,”J. Phys. Chem., 96, 1197 (1992). doi: 10.1021/j100182a033
C. J. Wu and E. A. Carter, “Mechanistic Predictions for Fluorine Etching of Si(100),” J. Am. Chem. Soc., 113, 9061 (1991). doi: 10.1021/ja00024a005
C. J. Wu and E. A. Carter, “Adsorption of hydrogen atoms on the Si(100)-2×1 surface: implications for the H₂ desorption mechanism,” Chem. Phys. Lett., 185, 172 (1991). doi: 10.1016/0009-2614(91)80159-U
C. J. Wu and E. A. Carter, “Ab Initio Thermochemistry for Unsaturated C₂ Hydrocarbons,” J. Phys. Chem., 95, 8352 (1991). doi: 10.1021/j100174a058
B. C. Bolding and E. A. Carter, “Coverage and temperature dependence of the morphology of strained metal overlayers: Deposition of Pd on a bcc(110) substrate,” Phys. Rev. B, 44, 3251 (1991). doi: 10.1103/PhysRevB.44.3251
E. A. Carter and J. T. Hynes, “Solvation dynamics for an ion pair in a polar solvent: Time-dependent fluorescence and photochemical charge transfer,” J. Chem. Phys., 94, 5961 (1991). doi: 10.1063/1.460431
G. W. Smith and E. A. Carter, “Interactions of NO and CO with Pd and Pt Atoms,” J. Phys. Chem., 95, 2327 (1991). doi: 10.1021/j100159a040; Erratum: 95, 10828 (1991). doi: 10.1021/j100179a056
B. C. Bolding and E. A. Carter, “Simulation of lattice-strain-driven bcc → fcc phase transitions in Pd thin films,” Phys. Rev. B, 42, 11380 (1990). doi: 10.1103/PhysRevB.42.11380
P. C. Weakliem, G. W. Smith, and E. A. Carter, “Subpicosecond interconversion of buckled and symmetric dimers on Si(100),”Surface Sci. Lett., 232, L219 (1990). doi: 10.1016/0039-6028(90)90112-L
C. J. Wu and E. A. Carter, “Ab Initio Bond Strengths in Ethylene and Acetylene,” J. Am. Chem. Soc., 112, 5893 (1990). doi: 10.1021/ja00171a047
E. A. Carter, “Linking chemical physics and surface science: thermochemistry of adsorbates from purely gas phase data,” Chem. Phys. Lett., 169, 218 (1990). doi: 10.1016/0009-2614(90)85191-E
E. A. Carter and B. E. Koel, “A method for estimating surface reaction energetics: Application to the mechanism of ethylene decomposition on Pt(111),” Surf. Sci., 226, 339 (1990). doi: 10.1016/0039-6028(90)90498-W
J. T. Hynes, E. A. Carter, G. Ciccotti, H. J. Kim, D. A. Zichi, M. Ferrario, and R. Kapral, “Environmental Dynamics and Electron Transfer Reactions,” in Perspectives in Photosynthesis, J. Jortner, and B. Pullman, Eds. (Kluwer, Netherlands, 1990) 133-148. doi: 10.1007/978-94-009-0489-7_12
M. E. Bartram, B. E. Koel, and E. A. Carter, “Electronic effects of surface oxygen on the bonding of NO to Pt(111),” Surf. Sci., 219, 467 (1989). doi: 10.1016/0039-6028(89)90522-0
E. A. Carter, G. Ciccotti, J. T. Hynes, and R. Kapral, “Constrained reaction coordinate dynamics for the simulation of rare events,” Chem. Phys. Lett., 156, 472 (1989). doi: 10.1016/S0009-2614(89)87314-2
E. A. Carter and J. T. Hynes, “Solute-Dependent Solvent Force Constants for Ion Pairs and Neutral Pairs in a Polar Solvent,” J. Phys. Chem., 93, 2184 (1989). doi: 10.1021/j100343a002
E. A. Carter and W. A. Goddard III, “Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction,” Surf. Sci., 209, 243 (1989). doi: 10.1016/0039-6028(89)90071-X
E. A. Carter and W. A. Goddard III, “Relationships between Bond Energies in Coordinatively Unsaturated and Coordinatively Saturated Transition-Metal Complexes: A Quantitative Guide for Single, Double, and Triple Bonds,” J. Phys. Chem., 92, 5679 (1988). doi: 10.1021/j100331a026
E. A. Carter and W. A. Goddard III, “The Surface Atomic Oxyradical Mechanism for Ag-Catalyzed Olefin Epoxidation,” J. Catal., 112, 80 (1988). doi: 10.1016/0021-9517(88)90122-4
E. A. Carter and W. A. Goddard III, “The C=C Double Bond of Tetrafluoroethylene,” J. Am. Chem. Soc., 110, 4077 (1988). doi: 10.1021/ja00220a079
E. A. Carter and W. A. Goddard III, “Early- versus Late-Transition-Metal-Oxo Bonds: The Electronic Structure of VO⁺ and RuO⁺,” J. Phys. Chem., 92, 2109 (1988). doi: 10.1021/j100319a005
E. A. Carter and W. A. Goddard III, “Correlation-consistent configuration interaction: Accurate bond dissociation energies from simple wave functions,” J. Chem. Phys., 88, 3132 (1988). doi: 10.1063/1.453957
E. A. Carter and W. A. Goddard III, “Modeling Fischer–Tropsch Chemistry: The Thermochemistry and Insertion Kinetics of ClRuH(CH₂),” Organometallics, 7, 675 (1988). doi: 10.1021/om00093a017
E. A. Carter and W. A. Goddard III, “Correlation-consistent singlet-triplet gaps in substituted carbenes,” J. Chem. Phys., 88, 1752 (1988). doi: 10.1063/1.454099
E. A. Carter and W. A. Goddard III, “New Predictions for Singlet–Triplet Gaps of Substituted Carbenes,” J. Phys. Chem., 91, 4651 (1987). doi: 10.1021/j100302a003
E. A. Carter and W. A. Goddard III, “Methylidene Migratory Insertion into an Ru-H Bond,” J. Am. Chem. Soc., 109, 579 (1987). doi: 10.1021/ja00236a044
E. A. Carter and W. A. Goddard III, “Electron correlation, basis sets, and the methylene singlet–triplet gap,“ J. Chem. Phys., 86, 862 (1987). doi: 10.1063/1.452287
E. A. Carter and W. A. Goddard III, “Bonding in Transition-Metal Methylene Complexes. III. Comparison of Cr and Ru Carbenes; Prediction of Stable L_nM(CXY) Systems.” J. Am. Chem. Soc., 108, 4746 (1986). doi: 10.1021/ja00276a011
E. A. Carter and W. A. Goddard III, “Bonding in Transition-Metal-Methylene Complexes. II. (RuCH₂)⁺, a Complex Exhibiting Low-Lying Methylidene-like and Carbene-like States.” J. Am. Chem. Soc., 108, 2180 (1986). doi: 10.1021/ja00269a010
E. A. Carter and W. A. Goddard III, “Relation between Singlet–Triplet Gaps and Bond Energies.” J. Phys. Chem., 90, 998 (1986). doi: 10.1021/j100278a006
M. A. Hanratty, E. A. Carter, J. L. Beauchamp, W. A. Goddard III, A. E. Illies, and M. T. Bowers, “Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy,” Chem. Phys. Lett., 123, 239 (1986). doi: 10.1016/0009-2614(86)80064-1
W. A. Goddard III, J. J. Low, B. D. Olafson, A. Redondo, Y. Zeiri, M. L. Steigerwald, E. A. Carter, J. N. Allison, and R. Chang, “The Role of Oxygen and Other Chemisorbed Species on Surface Processes for Metals and Semiconductors; Approaches to Dynamical Studies of Surface Processes,” Proceedings of the Symposium on The Chemistry and Physics of Electrocatalysis, J.D.E. McIntyre, J. Weaver, and E.B. Yeager, Eds. (The Electrochemical Society, Inc., Pennington, New Jersey, 1984) Vol. 84-12, pp. 63-95.
E. A. Carter and W. A. Goddard III, “The Chromium Methylidene Cation: CrCH₂⁺,” J. Phys. Chem., 88, 1485 (1984). doi: 10.1021/j150652a009