Publications

Research papers published by the Carter group are listed in reverse chronological order below. Numerous articles from the group have been featured as journal covers.

339.M. Chen, X. Jiang, H. Zhuang, L. Wang, and E. A. Carter, “Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms,” J. Comp. Theor. Comp., in press (2016). Online Link (doi: 10.1021/acs.jctc.6b00326)

338.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, in press (2016). Online Link (doi: 10.1021/acs.jpcb.6b02092)

337.A. M. Ritzmann, J. M. Dieterich, and E. A. Carter, “Density Functional Theory +U Analysis of the Electronic Structure and Defect Chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3-δ),” Phys. Chem. Chem. Phys., 18, 12260 (2016). Online Link (doi: 10.1039/C6CP01720G)

336.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). Online Link (doi: 10.1149/2.0481607jes)

335.J. Xia and E. A. Carter, “Orbital-Free Density Functional Theory Study of Amorphous Li-Si Alloys and Introduction of a Simple Density Decomposition Formalism,” Modell. Simul. Mater. Sci. Eng., 24, 035014 (2016). Online Link (doi: 10.1088/0965-0393/24/3/035014)

334.T. Tan, X. Yang, Y. Ju, and E. A. Carter, “Ab Initio Reaction Kinetics of CH3OC(=O) and CH2OC(=O)H Radicals,” J. Phys. Chem. B, 120, 1590 (2016). Online Link (doi: 10.1021/acs.jpcb.5b07959)

333.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). Online Link (doi: 110.1021/acsnano.6b00085)

332.L. Zhou, C. Zhang, M. McClain, A. Manjavacas, C. Krauter, S. Tian, F. Berg, H. Everitt, E. A. Carter, P. Nordlander, and N. Halas, “Aluminum Nanocrystal as a Plasmonic Photocatalyst for Hydrogen Dissociation,” Nano Lett., 16, 1478 (2016). Online Link (doi: 10.1021/acs.nanolett.5b05149)

331.K. Yu and E. A. Carter, “Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu2ZnSnS4 Photovoltaics,” Chem. Mater., 28, 864 (2016). Online Link (doi: 10.1021/acs.chemmater.5b04351)

330.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). Online Link (doi: 10.1039/C5CP07282D)

329.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). Online Link (doi: 10.1063/1.4939286)

328.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). Online Link (doi: 10.1088/0029-5515/56/1/016022)

327.M. Chen, T. Abrams, M. 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). Online Link (doi: 10.1088/0029-5515/56/1/016020)

326.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 a III-V semiconductor identifies atomic sites susceptible to nucleophilic attack,” J. Phys. Chem. C, 119, 28917 (2015). Online Link (doi: 10.1021/acs.jpcc.5b08659)

325.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). Online Link (doi: 10.1039/C5CP06004D)

324.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).Online Link (doi: 10.1063/1.4935478)

323.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). Online Link (doi: 10.1021/acs.jctc.5b00762)

322.A. 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, 43, 24315 (2015). Online Link (doi: 10.1021/acs.jpcc.5b08481)

321.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). Online Link (doi: 10.1021/acs.jpca.5b08331)

320.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). Online Link (doi: 10.1021/jacs.5b08639)

319.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). Online Link (doi: 10.1103/PhysRevB.92.117102)

318.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). Online Link (doi: 10.1021/acs.jpcc.5b05361)

317.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, 6, 2841 (2015). Online Link (doi: 10.1002/aic.14795)

316.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). Online Link (doi: 10.1039/C5CP03429A)

315.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). Online Link (doi: 10.1063/1.4922260)

314.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). Online Link (doi: 10.1021/acs.jpca.5b03506)

313.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). Online Link (doi:10.1007/s10853-015-9113-y)

312.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). Online Link

311.C. Riplinger and E. A. Carter, “Cooperative effects in water binding to cuprous oxide surfaces,” J. Phys. Chem. C, 119, 9311 (2015). Online Link (doi: 10.1021/acs.jpcc.5b00383)

310.K. Yu and E. A. Carter, “A Strategy to Stabilize Kesterite CZTS for High-Performance Solar Cells,” Chem. Mater., 27, 2920 (2015). Online Link (doi: 10.1021/acs.chemmater.5b00172)

309.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). Online Link (doi: 10.1021/acs.jpclett.5b00597)

308.V. B. Oyeyemi, J. M. Dieterich, D. B. Krisiloff, T. Tan, 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). Online Link (doi: 10.1021/jp512974k)

307.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). Online Link (doi: 10.1016/j.cpc.2014.12.021)

306.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). Online Link (doi: 10.1021/cs501687n)

305.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). Online Link (doi: 10.1007/s11244-014-0341-1)

304.J. Xia and E. A. Carter, “Single-Point Kinetic Energy Density Functionals Based on a Pointwise Kinetic Energy Density Analysis,” Phys. Rev. B, 91, 045124 (2015). Online Link (doi: 10.1103/PhysRevB.91.045124)

303.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). Online Link (doi: 10.1016/j.proci.2014.05.058)

302.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).Online Link (doi: 10.1016/j.comptc.2014.10.030)

301.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). Online Link (doi: 10.1021/ja508192y)

300.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). Online Link(doi: 10.1021/ar4003174)

299.J. M. Dieterich, D. B. Krisiloff, A. Gaenko, F. Libisch, T. 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). Online Link (doi: 10.1016/j.cpc.2014.08.016)

298.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, L. Vayssieres, “Titanium Incorporation into Hematite Photoelectrodes: Theoretical Considerations and Experimental Observations,” Energy Environ. Sci., 136, 13283 (2014). Online Link (doi: 10.1039/C4EE01066C)

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

296.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., 7, 3100 (2014). Online Link (doi: 10.1021/ja5056214).

295.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). Online Link (doi: 10.1021/jp412727w)

294.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 Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions,” J. Am. Chem. Soc., 136, 8374 (2014). Online Link (doi: 10.1021/ja502629j)

293.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). Online Link (doi: 10.1021/jp500878s)

292.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). Online Link (doi: 10.1021/jp500352h)

291.I. Shin and E. A. Carter, “Simulations of Dislocation Mobility in Magnesium from First Principles,” Int. J. Plasticity,60, 58 (2014). Online Link (doi: 10.1016/j.ijplas.2014.04.002)

290.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).Online Link (doi: 10.1021/jp501636r)

289.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). Online Link (doi: 10.1039/C4TA00801D)

288.I. Shin and E. A. Carter, “Enhanced von Weizsäcker Wang-Govind-Carter Kinetic Energy Density Functional for Semiconductors,” J. Chem. Phys., 140, 18A531 (2014). Online Link (doi: 10.1063/1.4869867)

287.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). Online Link (doi: 10.1103/PhysRevB.89.155112)

286.C. Huang, F. Libisch, Q. Peng, and E. A. Carter, “Time-dependent potential-functional embedding theory,” J. Chem. Phys., 140, 124113 (2014). Online Link (doi: 10.1063/1.4869538)

285.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). Online Link (doi: 10.1063/1.4869718)

284.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). Online Link (doi: 10.1002/celc.201300089)

283.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, C. Di Valentin, S. Botti, and M. Cococcioni, Eds. (Springer, Germany) (2014). Online Link (doi: 10.1007/128_2013_503)

282.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). Online Link (doi: 10.1063/1.4862159)

281.N. Alidoust, M. C. Toroker, J. A. Keith, and E. A. Carter, “Significant Reduction in Nickel(II) Oxide Band Gap Upon Alloying with Lithium Oxide: Applications to Solar Energy Conversion,” ChemSusChem, 7, 195 (2014). Online Link(doi: 10.1002/cssc.201300595)

280.J. Xia and E. A. Carter, “Orbital-Free Density Functional Theory Study of Crystalline Li-Si Alloys,” J. Power Sources,254, 62 (2014). Online Link (doi: 10.1016/j.jpowsour.2013.12.097)

279.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). Online Link (doi: 10.1063/1.4861035)

278.I. Shin and E. A. Carter, “First-Principles Simulations of Plasticity in BCC Magnesium-Lithium Alloys,” Acta Materialia, 64, 198 (2014). Online Link (doi:10.1016/j.actamat.2013.10.030)

277.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). Online Link (doi:10.1021/jp407468t)

276.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). Online Link(doi: 10.1021/jp406454c)

275.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). Online Link (doi: 10.1080/00268976.2013.828379)

274.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). Online Link (doi: 10.1021/jz4021519); Correction: J. Phys. Chem. Lett., 6, 568 (2015). Online Link (doi: 10.1021/acs.jpclett.5b00170)

273.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). Online Link (Special Issue)

272.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). Online Link

271.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). Online Link (doi: 10.1016/j.susc.2013.07.027)

270.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). Online Link

269.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). Online Link (doi: 10.1016/j.susc.2013.07.023)

268.I. Shin and E. A. Carter, “Possible Origin of the Discrepancy in the Peierls Stresses of FCC Metals: First-Principles Simulations of Dislocation Mobility in Aluminum,” Phys. Rev. B, 88, 064106 (2013). Online PDF

267.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). Online PDF

266.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 La1-xSrxFeO3-δ (x=0, 0.25, 0.50),” Chem. Mater., 25, 3011 (2013). Online PDF

265.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). Online Link

264.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, 32, 9246 (2013). Online Link

263.E. E. Benson, M. D. Sampson, K. A. Grice, J. M. Smieja, J. D. Froehlich, D. Friebel, J. A. Kieth, 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). Online Link

262.A. B. Muñoz-García, M. Pavone, A. M. Ritzmann, and E. A. Carter, “Oxide Ion Transport in Sr2Fe1.5M0.5O6-δ, a Mixed Ion-Electron Conductor: New Insights from First Principles Modeling,” Phys. Chem. Chem. Phys., 15, 6250 (2013). Online Link

261.J. A. Keith and E. A. Carter, “Electrochemical Reactivities of Pyridinium in Solution: Consequences for CO2Reduction Mechanisms,” Chem. Sci., 4, 1490 (2013). Online Link

260.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). Online Link

259.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). Online PDF

258.M. C. Toroker and E. A. Carter, “Transition Metal Oxide Alloys as Potential Solar Energy Conversion Materials,” J. Mater. Chem. A1, 2474 (2013). Online Link

257.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 Letters13, 240 (2013). Online PDF

256.J. Xia and E. A. Carter, “Density-Decomposed Orbital-Free Density Functional Theory for Covalently Bonded Molecules and Materials,” Phys. Rev. B86, 235109 (2012). Online PDF

255.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). Online PDF

254.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. Comput., 8, 3187 (2012). Online Link

253.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). Online Link

252.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). Online Link; Correction: J. Phys. Chem. A, 119, 2186 (2015). Online Link

251.M. C. Toroker and E. A. Carter, “Hole Transport in Non-Stoichiometric and Doped Wüstite,” J. Phys. Chem. C, 116, 17403 (2012). Online Link

250.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 Photocatalysis,” J. Am. Chem. Soc., 134, 13296 (2012). Online PDF

249.P. Liao and E. A. Carter, “Hole Transport in Pure and Doped Hematite,” J. Appl. Phys., 112, 013701 (2012). Online Link

248.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). Online PDF

247.J. A. Keith and E. A. Carter, “Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2,” J. Am. Chem. Soc., 134, 7580 (2012). Online PDF; ; Erratum: J. Am. Chem. Soc., 135, 7386 (2013). Online Link (doi: 10.1021/ja402838u)

246.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). Online Link (doi: 10.1021/jp300590d)

245.D. B. Krisiloff and E. A. Carter, “Approximately Size Extensive Local Multireference Singles and Doubles Configuration Interaction,” Phys. Chem. Chem. Phys., 14, 7710 (2012). Online Link

244.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 Sr2Fe1.5M0.5O6-δ , an Electrode Material for Symmetric Solid Oxide Fuel Cells,” J. Am. Chem. Soc., 134, 6826 (2012). Online PDF

243.J. Xia, C. Huang, I. Shin, and E. A. Carter, “Can Orbital-Free Density Functional Theory Simulate Molecules?,” J. Chem. Phys., 136, 084102 (2012). Online PDF (Reproduced from J. Chem. Phys. 136, 084102, Copyright 2012, American Institute of Physics.)

242.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). Online PDF

241.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). Online PDF

240.V. Oyeyemi, J. A. Keith, M. Pavone and E. A. Carter, “Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bend Alkynyl Radical Structures,” J. Phys. Chem. Lett., 3, 289 (2012). Online Link (doi: 10.1021/jz201564g)

239.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). Online Link (doi:10.1016/j.cplett.2011.11.003)

238.I. Shin and E. A. Carter, “Orbital-Free Density Functional Theory Simulations of Dislocations in Magnesium,”Modell. Simul. Mater. Sci. Eng., 20, 015006 (2012). Online Link

237.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,” Chem. Phys. Chem., 12, 3354 (2011).Online Link

236.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). Online Link

235.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). Online Link

234.C. Huang and E. A. Carter, “Direct Minimization of the Optimized Effective Problem Based on Efficient Finite Differences,” Phys. Rev. B, 84, 165122 (2011). Online PDF

233.C. Huang and E. A. Carter, “Potential-Functional Embedding Theory for Molecules and Materials,” J. Chem. Phys.,135, 194104 (2011). Online PDF (Reproduced from J. Chem. Phys. 84, 165122, Copyright 2011, American Institute of Physics.)

232.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). Online PDF

231.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). Online PDF

230.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). Online PDF

229.L. Hung and E. A. Carter, “Ductile processes at aluminum crack tips: comparison of orbital-free density functional theory with classical potential predictions,” Modell. Simul. Mater. Sci. Eng., 19, 045002 (2011). Online Link

228.C. Huang, M. Pavone, and E. A. Carter, “Quantum mechanical embedding theory based on a unique embedding potential,” J. Chem. Phys., 134, 154110 (2011). Online Link (Reproduced from J. Chem. Phys. 134, 154110, Copyright 2011, American Institute of Physics.)

227.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). Online Link

226.P. Liao, M. Caspary Toroker, and E. A. Carter, “Electron Transport in Pure and Doped Hematite,” Nano Letters, 11, 1775 (2011). Online PDF

225.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). Online Link

224.I. Milas, B. Hinnemann, and E. A. Carter, “Diffusion of Al, O, Pt, Hf, and Y atoms α-Al2O3(0001): Implications for the role of alloying elements in thermal barrier coatings,” J. Mater. Chem., 21, 1447 (2011). Online Link

223.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). Online Link

222.T. S. Chwee and E. A. Carter, “Density Fitting of Two-Electron Intergrals in Local Multireference Single and Double Excitation Configuration Interaction Calculations,” Molecular Physics, 108, 2519 (2010). Online PDF

221.L. Hung, C. Huang, I.Shin, G. Ho, V. L. Ligneres, and E. A. Carter, “Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations,” Comput. Phys. Comm., 181, 2208 (2010). Online Link (doi: 10.1016/j.cpc.2010.09.001)

220.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). Online Link (doi: 10.1016/j.actamat.2010.07.007)

219.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). Online Link

218.P. Liao and E. A. Carter, “Ab initio DFT+U predictions of tensile properties of iron oxides,” J. Mater. Chem., 20, 6703 (2010). Online Link

217.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). Online Link (doi: 10.1016/j.intermet.2010.03.044)

216.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). Online Link

215.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). Online Link (doi: 10.1016/j.actamat.2010.01.008)

214.T. S. Chwee and E. A. Carter, “Cholesky decomposition within local multireference singles and doubles configuration interaction,” J. Chem. Phys., 132, 074104 (2010). Online PDF (Reproduced from J. Chem. Phys. 132, 074104, Copyright 2010, American Institute of Physics.)

213.D. F. Johnson and E. A. Carter, “Hydrogen in Tungsten: Absorption, Diffusion, Vacancy Trapping, and Decohesion,” J. Mater. Res., 25, 315 (2010). Online PDF

212.C. Huang and E. A. Carter, “Nonlocal orbital-free kinetic energy density functional for semiconductors,” Phys. Rev. B, 81, 045206 (2010). Online PDF

211.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). Online Link (doi: 10.1016/j.actamat.2009.09.042)

210.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). Online PDF

209.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). Online Link

208.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). Online Link (doi: 10.1016/j.cplett.2009.04.059)

207.J. Chai, V. L. Ligneres, 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).Online Link (doi: 10.1016/j.cplett.2009.03.064)

206.G. Ho and E. A. Carter, “Mechanical Response of Aluminum Nanowires via Orbital-Free Density Functional Theory,”J. Comput. Theor. Nanos., 6, 1236 (2009). Online Link

205.N. J. Mosey and E. A. Carter, “Shear Strength of Chromia across Multiple Length Scales from First Principles,”Acta Materialia, 57, 2933 (2009). Online Link (doi: 10.1016/j.actamat.2009.03.001)

204.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). Online PDF Phys. Rev. B, 81, 099902(E) (2010). Erratum

203.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). Online Link (doi: 10.1016/j.susc.2009.03.018)

202.D. F. Johnson and E. A. Carter, “Bonding and Adhesion at the SiC/Fe Interface,” J. Phys. Chem. A, 113, 4367 (2009). Online Link

201.I. Milas and E. A. Carter, “Effect of Dopants on Alumina Grain Boundary Sliding: Implications for Creep Inhibition,”J. Mater. Sci., 44, 1741 (2009). Online Link (doi: 10.1007/s10853-008-3191-z)

200.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). Online Link (doi: 10.1016/j.cplett.2009.01.072)

199.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). Online Link (doi: 10.1002/cphc.200800528) Corrigendum

198.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). Online Link (doi: 10.1016/j.jmps.2008.10.009)

197.C. Huang and E. A. Carter, “Transferable local pseudopotentials for magnesium, aluminum and silicon,” Phys. Chem. Chem. Phys., 10, 7109 (2008). Online PDF

196.K. A. Marino and E. A. Carter, “First-Principles Characterization of Ni Diffusion Kinetics in β-NiAl,” Phys. Rev. B, 78, 184105 (2008). Online PDF Erratum

195.G. Ho, V. L. Ligneres, and E. A. Carter, “Introducing PROFESS: A new program for orbital-free density functional theory calculations,” Comput. Phys. Commun., 179, 839 (2008). Online Link (doi: 10.1016/j.cpc.2008.07.002)

194.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). Online PDF

193.G. Ho, C. Huang, and E. A. Carter, “Describing Metal Surfaces and Nanostructures with Orbital-Free Density Functional Theory,” Curr. Opin. Solid State Mater. Sci., 11, 57 (2008). Online Link (doi: 10.1016/j.cossms.2008.06.005)

192.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). Online PDF

191.E. A. Carter, “Challenges in Modeling Materials Properties without Experimental Input,” Science, 321, 800 (2008).Abstract Full Text

190.K. A. Marino and E. A. Carter, “The effect of platinum on defect formation energies in β-NiAl,” Acta Materialia, 56, 3502 (2008). Online Link

189.G. Ho, V. L. Ligneres, 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). Online PDF

188.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). Online PDF (Reproduced from J. Chem. Phys. 129(1), 014103-014115, Copyright 2008, American Institute of Physics.)

187.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). Online PDF (Reproduced from J. Chem. Phys.128(2), 224106-224114, Copyright 2008, American Institute of Physics.)

186.I. Milas, B. Hinnemann, and E. A. Carter, “Structure of and Ion Segregation to an Alumina Grain Boundary: Implications for Growth and Creep,” J. Mater. Res., 23, 1494 (2008). Online PDF

185.P. Huang and E. A. Carter, “Ab initio explanation of tunneling line shapes for the Kondo impurity state,” Nano Letters, 8, 1265 (2008). Online PDF

184.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). Online PDF

183.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). Online PDF Erratum

182.P. Huang and E. A. Carter, “Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures,” Ann. Rev. Phys. Chem., 59, 261 (2008). Online Link

181.D. F. Johnson and E. A. Carter, “Nonadiabaticity in the iron bcc to hcp phase transformation,” J. Chem. Phys., 128, 104703 (2008). Online PDF (Reproduced from J. Chem. Phys. 128(10), 104703-104709, Copyright 2008, American Institute of Physics.)

180.A. Ramasubramaniam and E. A. Carter, “Coupled quantum-atomistic and quantum-continuum mechanics methods in materials research,” Materials Research Society Bulletin, 32, 913 (2007). Online PDF

179.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). Online PDF

178.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 Functional Theory,” PhysChemChemPhys, 9, 4951 (2007). (Cover Article) Online PDF

177.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) Online PDF

176.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). Online PDF

175.K. Niedfeldt, P. Nordlander, and E. A. Carter, “Prediction of structure-dependent charge transfer rates for a Li atom outside of a Si(001) surface,” Surf. Sci. Letters, 601, L29 (2007). Online PDF

174.Donald 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). Online PDF

173.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). Online PDF

172.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). Online PDF

171.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). Online PDF (Reproduced from J. Chem. Phys. 125(8), 084102-084115, Copyright 2006, American Institute of Physics.)

170.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). Online PDF

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

168.R. L. Hayes, G.S. Ho, M. Ortiz, and E. A. Carter, “Prediction of dislocation nucleation during nanoindentation of Al3Mg by the orbital-free density functional theory local quasicontinuum method,” Phil. Mag., 86, 2343 (2006).Online PDF

167.K. M. Carling, W. Glover, H. Gunaydin, T. Mitchell and E. A. Carter, “Comparison of S, Pt, and Hf Adsorption on NiA1(110),” Surf. Sci., 600, 2079 (2006). Online PDF

166.E. A. A. Jarvis and E. A. Carter, “A Nanoscale Mechanism of Fatigue in Ionic Solids,” Nano Letters, 6, 505 (2006).Online PDF

165.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). Online PDF

164.A. Andersen and E. A. Carter, “Insight into Selected Reactions in Low-Temperature Dimethy Ether Combustion from Børn-Oppenheimer Molecular Dynamics,” J. Phys. Chem. A, 110, 1393 (2006). Online PDF

163.E.A. Carter and P. J. Rossky, “Editorial on Theoretical Chemistry,” Acc. Chem. Res., 39, 71 (2006). Online PDF

162.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). Online PDF (Reproduced from J. Chem. Phys. 123(24), 244704-244708, Copyright 2005, American Institute of Physics.)

161.V. Cocula, C. J. Pickard, and E. A. Carter, “Ultrasoft Spin-Dependent Pseudopotentials,” J. Chem. Phys., 123, 214101 (2005). Online PDF (Reproduced from J. Chem. Phys. 123(21), 214101-214111, Copyright 2005, American Institute of Physics.)

160.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). Online PDF

159.D. E. Jiang and E. A. Carter, “First-Principles Study of the Interfacial Adhesion between SiO2 and MoSi2,” Phys. Rev. B, 72, 165410 (2005). Online PDF

158.D. E. Jiang and E. A. Carter, “Prediction of Strong Adhesion at the MoSi2/Fe Interface,” Acta Materialia, 53, 4489 (2005). Online PDF

157.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). Online PDF (Reproduced from J. Chem. Phys. 122(18), 184108, Copyright 2005, American Institute of Physics.)

156.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 Quasicontinuum Method,” Multiscale Modeling and Simulation, 4,359(2005). Online PDF Erratum

155.V. Lignères and E. A. Carter, “An Introduction to Orbital-Free Density Functional Theory,” in Handbook of Materials Modeling, S.Yip (Ed.), p.137-148, (2005). Online PDF

154.D. E. Jiang and E. A. Carter, “First principles study of H2S adsorption and dissociation on Fe(110),” Surf. Sci., 583, 60 (2005). Online PDF

153.K. J. Caspersen and E. A. Carter, “Finding Transition States for Crystalline Solid-Solid Phase Transformations,”Proc. Natl. Acad. Sci., 102, 6738 (2005). Online PDF

152.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). Online PDF

151.B. Zhou, V. Ligneres, and E. A. Carter, “Improving the Orbital-Free Density Functional Theory Description of Covalent Materials,” J. Chem. Phys. 122, 044103 (2005). Online PDF (Reproduced from J. Chem. Phys. 122(4), 044103-044112, Copyright 2005, American Institute of Physics.)

150.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). Online PDF

149.S. Serebrinsky, E. A. Carter, and M. Ortiz, “A quantum-mechanically informed continuum model of hydrogen embrittlement,” J. Mech. Phys. Sol., 52, 2403 (2004). Online PDF

148.D. E. Jiang and E. A. Carter, “Adsorption and Dissociation of CO on Fe(110) from First Principles,” Surf. Sci., 570, 167-177 (2004). Online PDF

147.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). Online PDF

146.K. J. Caspersen, A. Lew, M. Ortiz, E. A. Carter, “Importance of Shear in the bcc-to-hcp Transformation in Iron,”Phys. Rev. Lett., 93,115501 (2004). Online PDF

145.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). Online PDF

144.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). Online PDF

143.K. Niedfeldt, E. A. Carter, 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). Online PDF(Reproduction from J. Chem. Phys. 121(8), 3751-3755, Copyright 2004, American Institute of Physics.)

142.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). Online PDF

141.M. Bendikov, H. M. Duong, K. Starkey, K. N. Houk, E. A. Carter, and F. Wudl, “Oligoacenes: Theoretical Prediction of an Open-Shell Diradical Singlet Ground States,” J. Am. Chem. Soc., 126, 7416 (2004). Erratum: J. Am. Chem Soc.., 126, 10493 (2004). Online PDF PDF2

140.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). Online PDF

139.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). Online PDF

138.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). Online PDF

137.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. DOI: 10.1002/0470845015.cu0024 Article online posting date: (15th April 2004). Online PDF

136.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). Online PDF

135.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). Online PDF

134.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). Online PDF (Reproduction from J. Chem. Phys. 120(4), 1693-1704, Copyright 2004, American Institute of Physics.)

133.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). Online PDF

132.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). Online PDF

131.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).Online PDF (Reproduction from J. Chem. Phys. 119(15), 7659-7671, Copyright 2003, American Institute of Physics.)

130.D. E. Jiang and E. A. Carter, “Carbon Dissolution and Diffusion in Ferrite and Austenite from First Principles,” Phys. Rev. B, 67, 214103 (2003). Online PDF

129.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). Online PDF

128.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). Erratum: J. Chem. Phys. 120, 1142 (2004). Online PDF (Reproduction from J. Chem. Phys. 120(19), 8982-8996, Copyright 2003, American Institute of Physics.)

127.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). Online PDF (Reproduction from J. Chem. Phys. 118(18), 8127-8139, Copyright 2003, American Institute of Physics.)

126.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). Online PDF

125.W. C. Chiou, Jr., and E. A. Carter, “Structure and stability of Fe3C-cementite surfaces from first principles,” Surf. Sci., 530, 87 (2003). Online PDF

124.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). Online PDF

123.A. Andersen and E. A. Carter, “First-Principles Dynamics along the Reaction Path of CH3CH+ O→ H2C=CH+ HOO: Evidence for Vibronic State Mixing and Neutral Hydrogen Transfer,” J. Phys. Chem. A., 106, 9672 (2002).Online PDF

122.E. A. A. Jarvis and E. A. Carter, “An Atomic Perspective of a Doped Metal-Oxide Interface,” J. Phys. Chem. B, 106, 7995 (2002). Online PDF

121.E. A. Jarvis and E. A. Carter, “Importance of Open-Shell Effects in Adhesion at Metal-Ceramic Interfaces,” Phys. Rev. B, 66, 100103 (2002). Online PDF

120.D. Walter, A. Szilva, K. Niedfeldt, and E. A. Carter, “Local Weak-Pairs Pseudospectral Multireference Configuration Interaction,” J. Chem. Phys., 117, 1982 (2002). Online PDF (Reproduction from J. Chem. Phys. 117(5), 1982-1993, Copyright 2002, American Institute of Physics.)

119.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). Online PDF

118.F. Starrost and E. A. Carter, “Modeling the Full Monty: Baring the Nature of Surfaces Across Time and Space,”Surf. Sci. Millenium Issue, 500, 323 (2002). Online PDF

117.E. A. Jarvis and E. A. Carter, “The Role of Reactive Elements in Thermal Barrier Coatings,” Comp. Sci. Eng., 4, 33 (2002). Online PDF

116.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). Online PDF (Reproduction from J. Chem. Phys. 116(1), 42-54, Copyright 2002, American Institute of Physics.)

115.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). Online PDF

114.D. Walter and E. A. Carter, “Multi-reference Weak Pairs Local Configuration Interaction: Efficient Calculations of Bond Breaking,” Chem.Phys. Lett., 346, 177 (2001). Online PDF

113.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).Online PDF

112.E. A. A. Jarvis, A. Christensen, and E. A. Carter, “Weak Bonding of Alumina Coatings on Ni(111),” Surf. Sci., 487, 55 (2001). Online PDF

111.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). Online PDF

110.E. A. A. Jarvis and E. A. Carter, “Metallic Character of the Al2O3(0001)-(√31 x √31)R ± 9o Surface Reconstruction,”J. Phys. Chem. B, 105, 4045 (2001). Online PDF

109.A. Christensen and E. A. Carter, “Adhesion of Ultrathin ZrO2(111) Films on Ni(111) from First Principles,” J. Chem. Phys, 114, 5816 (2001). Online PDF (Reproduction of J. Chem. Phys. 114(13), 5816-5831, Copyright 2001, American Institute of Physics.)

108.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. Online PDF

107.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). Online PDF

106.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). Online PDF

105.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). Online PDF

104.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, 117-84 (2000). Online PDF

103.S. C. Watson and E. A. Carter, “Linear Scaling Parallel Algorithms for the First Principles Treatment of Metals,”Comp. Phys. Comm., 128, 67 (2000). Online PDF

102.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). Online PDF

101.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 ) Online PDF

100.E. A. Carter and E. B. Stechel, “Tribute to William Andrew Goddard III,” J. Phys. Chem. A, 104, 2145 (2000). Online PDF

99.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). Erratum: Phys. Rev. B, 64, 089903-1 (2001). Online PDFerratum

98.Y. A. Wang and E. A. Carter, “Improved Lower Bounds for Uncertainty-like Relationships in Many-Body Systems,”Phys. Rev. A, 60, 4153 (1999). Online PDF

97.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). Online PDF

96.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). Online PDF (Reproduction of J. Chem. Phys. 110(16), 7677-7688, Copyright 1999, American Institute of Physics.)

95.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). Online PDF (Reproduction of J. Chem. Phys. 110(9), 4152-4164, Copyright 1999, American Institute of Physics.)

94.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). Online PDF (Reproduction of J. Chem. Phys. 109(19), 8241-8248, Copyright 1998, American Institute of Physics.)

93.S. C. Watson and E. A. Carter, “Spin-Dependent Pseudopotentials,” Phys. Rev. B, 58, R13309 (1998). Online PDF

92.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). Erratum: Phys. Rev. B, 64, 129901-1 (2001). Online PDF erratum

91.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). Online PDF

90.A. Christensen and E. A. Carter, “First Principles Study of the Surfaces of Zirconia,” Phys. Rev. B, 58, 8050 (1998).Online PDF

89.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). Online PDF

88.B. E. Koel, D. A. Blank, and E. A. Carter, “Thermpochemistry of the Selective Dehydrogenation of Cyclohexane to Benzene on Pt Surfaces,” J. Mol. Catal A: Chemical., 131, 39 (1998). Online PDF

87.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). Online PDF

86.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). Online PDF

85.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)-2×1,” J. Phys. Chem. B, 101, 8658 (1997). Online PDF

84.M. R. Radeke and E. A. Carter, “Ab Initio Dynamics of Surface Chemistry,” Ann. Rev. Phys. Chem., 48, 243 (1997).Online PDF

83.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).Online PDF

82.D. A. Gibson and E. A. Carter, “Ab Initio Molecular Dynamics of Pseudorotating Li5,” Chem. Phys. Lett., 271, 266 (1997). Online PDF

81.A. J. R. da Silva, M. R. Radeke, and E. A. Carter, “Ab Initio Molecular Dynamics of H2 Desorption from Si(100)-2×1,”Surf. Sci. Lett., 381, L628 (1997). Online PDF

80.G. Reynolds and E. A. Carter, “Removal of the Bottleneck in Local Correlation Methods,” Chem. Phys. Lett., 265, 660 (1997). Online PDF

79.M. R. Radeke and E. A. Carter, “An Ab Initio-Derived Kinetic Monte Carlo Model of H2 Desorption from Si(100)-2×1,” Phys. Rev. B, 55, 4649 (1997). Online PDF

78.D. A. Gibson and E. A. Carter, “Generalized Valence Bond Molecular Dynamics at Constant Temperature,” Mol. Phys., 89, 1265 (1996). Online PDF

77.I. V. Ionova and E. A. Carter, “Error Vector Choice in the Direct Inversion in the Iterative Subspace Method,” J. Comp. Chem., 17, 1836 (1996). Online PDF

76.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). Online PDF (Reproduction from J. Chem. Phys. 105(15), 6455-6470, Copyright 1996, American Institute of Physics.)

75.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). Online PDF

74.L. E. Carter and E. A. Carter, ” Simulated Reaction Dynamics of F Atoms on Partially Fluorinated Si(100) Surfaces,”Surf. Sci., 360, 200 (1996). Online PDF

73.M. R. Radeke and E. A. Carter, “Ab Initio Explanation of the Apparent Violation of Detailed Balance for H2Adsorption/Desorption from Si(100),” Surf. Sci., 355, L289 (1996). Online PDF

72.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. Phys. Chem., 100, 873 (1996). Online PDF

71.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). Online PDF

70.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). Online PDF (Reproduction from J. Chem. Phys. 103(13), 5437-5441, Copyright 1995, American Institute of Physics.)

69.T. J. Martinez and E. A. Carter, “Pseudospectral Correlation Methods on Distributed Memory Parallel Architectures,” Chem. Phys. Lett., 241, 490 (1995). Online PDF

68.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). Online PDF

67.T. J. Martinez and E. A. Carter, “Pseudospectral Multi-Reference Single and Double Excitation Configuration Interaction,” J. Chem. Phys., 102, 7564 (1995). Online PDF (Reproduction of J. Chem. Phys. 102(19), 7564-7572, Copyright 1995, American Institute of Physics.)

66.T.-M. Chang and E. A. Carter, “Structures and Growth Mechanisms for Heteroepitaxial Fcc(111) Thin Metal Films,”J. Phys. Chem., 99, 7637 (1995). Online PDF

65.Z. Liu, L. E. Carter, and E. A. Carter, “Full Configuration Interaction Molecular Dynamics of Na2 and Na3,” J. Phys. Chem., 99, 4355 (1995). Online PDF

64.M. R. Radeke and E. A. Carter, “Interfacial Strain-Enhanced Reconstruction of Au Multilayer Films on Rh(100),”Phys. Rev. B, 51, 4388 (1995). Online PDF

63.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). Online PDF (Reproduction from J. Chem. Phys. 102(3), 1251-1256, Copyright 1995, American Institute of Physics.)

62.L. E. Carter and E. A. Carter, “F2 Reaction Dynamics with Defective Si(100): Defect-Insensitive Surface Chemistry,”Surf. Sci., 323, 39 (1995). Online PDF

61.T.-M. Chang and E. A. Carter, “Mean Field Theory of Heteroepitaxial Thin Metal Film Morphologies,” Surf. Sci., 318, 187 (1994). Online PDF

60.G. G. Reynolds and E. A. Carter, “Bimetallic Thermochemistry: Perturbations in M-H and M-C Bond Strengths Due to the Presence of M’,” J. Phys. Chem., 98, 8144 (1994). Online PDF

59.L. E. Carter and E. A. Carter, “The Influence of Single Atomic Height Steps on F2 Reactions with Si(100)-2×1,” J. Vac. Sci. Tech. A, 12, 2235 (1994). Online PDF

58.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). Online PDF

57.I. V. Ionova and E. A. Carter, “O(N3) Scaling of Two-Electron Integrals During Molecular Geometry Optimization,” J. Chem. Phys., 100, 6562 (1994). Online PDF (Reproduction from J. Chem. Phys. 100(9), 6562-6569, Copyright 1994, American Institute of Physics.)

56.T. J. Martinez and E. A. Carter, “Pseudospectral Møller-Plesset Perturbation Theory Through Third Order,” J. Chem. Phys., 100, 3631 (1994). Online PDF (Reproduction from J. Chem. Phys. 100(5), 3631-3638, Copyright 1994, American Institute of Physics.)

55.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). Online PDF (Reproduction from J. Chem. Phys. 100(3), 2277-2288, Copyright 1994, American Institute of Physics.)

54.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). Online PDF

53.D. A. Gibson and E. A. Carter, “Time-Reversible Multiple Time Scale Ab Initio Molecular Dynamics,” J. Phys. Chem., 97, 13429 (1993). Online PDF

52.C. J. Wu, I. V. Ionova, and E. A. Carter, “Ab Initio H2 Desorption Pathways for H/Si(100): The Role of SiH2(a),” Surf. Sci., 295, 64 (1993). Online PDF

51.L. E. Carter, P. C. Weakliem, and E. A. Carter, “Temperature and Composition Dependent Structures of SixGe1-x/Si and SixGe1-x/Ge Superlattices,” J. Vac. Sci. Tech. A, 11, 2059 (1993). Online PDF

50.T. J. Martinez and E. A. Carter, “Pseudospectral Double Excitation Configuration Interaction,” J. Chem. Phys., 98, 7081 (1993). Online PDF (Reproduction from J. Chem. Phys. 98(9), 7081-7085, Copyright 1993, American Institute of Physics.)

49.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). Online PDF

48.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. Online PDF

47.I. V. Ionova and E. A. Carter, “Ridge Method for Finding Saddle Points on Potential Energy Surfaces,” J. Chem. Phys., 98, 6377 (1993). Online PDF (Reproduction from J. Chem. Phys. 98(8), 6377-6386, Copyright 1993, American Institute of Physics.)

46.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). Online PDF

45.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). Online PDF (Reproduction from J. Chem. Phys. 98(1), 737-745, Copyright 1993, American Institute of Physics.)

44.B. Hartke, D. A. Gibson, and E. A. Carter, “Multiple Time Scale Hartree-Fock Molecular Dynamics,” Int. J. Quantum Chem., 45, 59 (1993). Online PDF

43.B. C. Bolding and E. A. Carter, “Minimization of Periodic Boundary-Induced Strain in Interface Simulations,”Molecular Simulation, 9, 269 (1992). Online PDF

42.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). Online PDF(Reproduction from J. Chem. Phys. 97(9), 6569-6578, Copyright 1992, American Institute of Physics.)

41.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). Online PDF

40.T. J. Martinez, A. Mehta, and E. A. Carter, “Pseudospectral Full Configuration Interaction,” J. Chem. Phys., 97, 1876 (1992). (Erratum: 99, 4238 (1993). Online PDF (Reproduction from J. Chem. Phys. 97(3), 1876-1880, Copyright 1992, American Institute of Physics.)

39.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). (4 Erratum: 69, 1475 (1992). Online PDF

38.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). Online PDF

37.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). Online PDF

36.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). Online PDF

35.P. C. Weakliem and E. A. Carter, “Constant Temperature Molecular Dynamics Simulations of Si(100) and Ge(100): Equilibrium Structures and Short-Time Behaviour,” J. Chem. Phys., 96, 3240 (1992). Online PDF (Reproduction from J. Chem. Phys. 96(4), 3240-3250, Copyright 1992, American Institute of Physics.)

34.B. Hartke and E. A. Carter, “Spin Eigenstate-Dependent Hartree-Fock Molecular Dynamics,” Chem. Phys. Lett.,189, 358 (1992). Online PDF

33.H. Wang and E. A. Carter, “Metal-Metal Bonding in Transition-Metal-Clusters with Open d-Shells: Pt3,”J. Phys. Chem., 96, 1197 (1992). Online PDF

32.C. J. Wu and E. A. Carter, “Mechanistic Predictions for Fluorine Etching of Si(100),” J. Am. Chem. Soc., 113, 9061 (1991). Online PDF

31.C. J. Wu and E. A. Carter, “Adsorption of Hydrogen Atoms on the Si(100)-2×1 Surface: Implications for the H2Desorption Mechanism,” Chem. Phys. Lett., 185, 172 (1991). Online PDF

30.C. J. Wu and E. A. Carter,”Ab Initio Thermochemistry for Unsaturated C2 Hydrocarbons,” J. Phys. Chem., 95, 8352 (1991). Online PDF

29.B. C. Bolding and E. A. Carter, “Coverage and Temperature Dependence of the Morphology of Strained Overlayers: Deposition of Pd on a bcc(110) Substrate,” Phys. Rev. B, 44, 3251 (1991). Online PDF

28.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). Online PDF (Reproduction from J. Chem. Phys. 94(9), 5961-5979, Copyright 1991, American Institute of Physics.)

27.G. W. Smith and E. A. Carter, “Interactions of NO and CO with Pd and Pt Atoms,” J. Phys. Chem., 95, 2327 (1991). Erratum: 95, 10828 (1991). Online PDF

26.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). Online PDF

25.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). Online PDF

24.C. J. Wu and E. A. Carter, “Ab Initio Bond Strengths in Ethylene and Acetylene,” J. Am. Chem. Soc., 112, 5893 (1990). Online PDF

23.E. A. Carter, “Linking Chemical Physics and Surface Science: Thermochemistry of Adsorbates from Purely Gas Phase Data,” Chem. Phys. Lett., 169, 218 (1990). Online PDF

22.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). Online PDF

21.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. Online PDF

20.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). Online PDF

19.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). Online PDF

18.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). Online PDF

17.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). Online PDF

16.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). Online PDF

15.E. A. Carter and W. A. Goddard III, “The Surface Atomic Oxyradical Mechanism for Ag-Catalyzed Olefin Epoxidation,” J. Catal., 112, 80 (1988). Online PDF

14.E. A. Carter and W. A. Goddard III, “The C=C Double Bond of Tetrafluoroethylene,” J. Am. Chem. Soc., 110, 4077 (1988). Online PDF

13.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). Online PDF

12.E. A. Carter and W. A. Goddard III, “Correlation-Consistent Configuration Interaction: Accurate Bond Dissociation Energies from Simple Wavefunctions,” J. Chem. Phys., 88, 3132 (1988). Online PDF (Reproduction from J. Chem. Phys. 88(5), 3132-3140, Copyright 1988, American Institute of Physics.)

11.E. A. Carter and W. A. Goddard III, “Modeling Fischer-Tropsch Chemistry: the Thermochemistry and Insertion Kinetics of ClRuH(CH2),” Organometallics, 7, 675 (1988). Online PDF

10.E. A. Carter and W. A. Goddard III, “Correlation-Consistent Singlet-Triplet Gaps in Substituted Carbenes,” J. Chem. Phys., 88, 1752 (1988). Online PDF (Reproduction from J. Chem. Phys. 88(3), 1752-1763, Copyright 1988, American Institute of Physics.)

9.E. A. Carter and W. A. Goddard III, “New Predictions for Singlet-Triplet Gaps of Substituted Carbenes,” J. Phys. Chem., 91, 4651 (1987). Online PDF

8.E. A. Carter and W. A. Goddard III, “Methylidene Migratory Insertion into an Ru-H Bond,” J. Am. Chem. Soc., 109, 579 (1987). Online PDF

7.E. A. Carter and W. A. Goddard III, “Electron Correlation, Basis Sets, and the Methylene Singlet-Triplet Gap, ” J. Chem. Phys., 86, 862 (1987). Online PDF (Reproduction from J. Chem. Phys. 86(2), 862-865, Copyright 1987, American Institute of Physics.)

6.E. A. Carter and W. A. Goddard III, “Bonding in Transition Metal Methylene Complexes. III. Comparison of Cr and Ru Carbenes; Prediction of Stable LnM(CXY) Systems.” J. Am. Chem. Soc., 108, 4746 (1986). Online PDF

5.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). Online PDF

4.E. A. Carter and W. A. Goddard III, “Relation between Singlet-Triplet Gaps and Bond Energies.” J. Phys. Chem., 90,998 (1986). Online PDF

3.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). Online PDF

2.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. Online PDF

1.E. A. Carter and W. A. Goddard III, “The Cr Methylidene Cation: CrCH2+,” J. Phys. Chem., 88, 1485 (1984). Online PDF