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Emily Carter

Selected Publications

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  1. “Self-Consistent Embedding Theory for Locally Correlated Configuration Interaction Wave Functions in Condensed Matter.” J. Chem. Phys., 125, 084102, 2006 [with P. Huang]..
  2. “Mechanism of Enhanced Broadening of the Ionization Level of Li Outside Ttransition Metal Surfaces.” Phys. Rev. B., 74, 115109, 2006 [with K. Niedfeldt and P. Nordlander,].
  3. “Local Electronic Structure Around a Single Kondo Impurity.” Nano Letters, 6, 1146, 2006 [with P. Huang].
  4. “Prediction of Dislocation Nucleation During Nanoindentation of AlʒMg by the Orbital-free Density Functional Theory Local Guasicontinuum Method.” Phil. Mag., 86, 2343, 2006 [with R. L. Hayes, G. S. Ho, and M. Ortiz].
  5. “Comparison of S, Pt, and Hf Adsorption on NiAl(110).” Surf. Sci., 600, 2079, 2006 [with K. M. Carling, W. Glover, H. Gunaydin, and T. Mitchell].
  6. “A Nanoscale Mechanism of Fatigue in Ionic Solids.” Nano Letters, 6, 505, 2006 [with E. A. A. Jarvis].
  7. “Quantum Mechanics Based Multiscale Modeling of Stress-Induced Phase Transformations in Iron.” J. Mech. Phys. Solids, 54, 1276, 2006 [with A. Lew, K. Caspersen, and M. Ortiz].
  8. “Insight into Selected Reactions in Low-Temperature Dimethy Ether Combustion from Børn-Oppenheimer Molecular Dynamics.” J. Phys. Chem., 110, 1393, 2006 [with A. Andersen].
  9. “Editorial on Theoretical Chemistry.” Acc. Chem. Res., 39, 71, 2006 [with P. J. Rossky].
  10. “Atomic Origin of Hysteresis During Cyclic Loading of Si Due to Bond Rearrangements at the Crack Surfaces.” J. Chem. Phys., 123, 244704, 2005 [with R.L. Hayes].
  11. “Ultrasoft Spin-Dependent Pseudopotentials.” J. Chem. Phys., 123, 214101, 2005 [with V. Cocula and C. J. Pickard].
  12. “Effects of Alloying on the Chemistry of CO and H₂S on Fe Surfaces.” J. Phys. Chem. B, 109, 20469-20478, 2005 [with D. E. Jiang].
  13. “First Principles Study of the Interfacial Adhesion between SiO2 and MoSi2.” Phys. Rev. B, 72, 165410, 2005 [with D. E. Jiang].
  14. “Prediction of Strong Adhesion at the MoSi2/Fe Interface.” Acta Materialia, 53, 4489, 2005 [with D. E. Jiang]..
  15. “First Principles Local Pseudopotential for Silver: Towards Orbital-Free Density Functional Theory for Transition Metals.” J. Chem. Phys., 122, 184108, 2005 [with B. Zhou].
  16. “Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasicontinuum Method.” Multiscale Modeling and Simulation, 4, 359, 2005 [with R. L. Hayes, M. Fago, and M. Ortiz].
  17. “Introduction to Orbital-Free Density Functional Theory.” In Handbook of Materials Modeling, S.Yip (Ed.), 137-148, 2005 [with V. Lignères].
  18. “First principles study of H2S adsorption and dissociation on Fe(110).” Surf. Sci., 583, 60, 2005 [with D. E. Jiang].
  19. “Finding Transition States for Crystalline Solid-Solid Phase Transformations.” Proc. Natl. Acad. Sci., 102, 6738, 2005 [with K. J. Caspersen].
  20. “Improving the Orbital-Free Density Functional Theory Description of Covalent Materials.” J. Chem. Phy., 122, 044103, 2005 [with B.J. Zhou and V.L. Ligneres].
  21. “Carbon Atom Adsorption on and Diffusion into Fe(110) and Fe(100) from First Principles.” Phys. Rev. B, 71, 045402, 2005 [with D.E. Jiang].
  22. “Transferable Local Pseudopotentials Derived Via Inversion of the Kohn-Sham Equations in a Bulk Environment.” Phys. Rev. B, 69, 125109, 2004 [with B.J. Zhou and Y.A. Wang].
  23. “Size Extensive Modification of Local Multireference Configuration Interaction.” J. Chem. Phys., 120, 1693, 2004 [with A. Venkatnathan, A.B. Szilva, D. Walter, and R.J. Gdanitz].
  24. “A Quantum-Mechanically Informed Continuum Model of Hydrogen Embrittlement.” J. Mech. Phys. Sol., 52, 2403, 2004 [with S. Serebrinsky and M. Ortiz].
  25. “First-Principles Exploration of Alternative Gate Dielectrics: Electronic Structure of Zro2/Si and Zrsio4/Si Interfaces.” Phys. Rev. B, 69, 155329, 2004 [with R. Puthenkovilakam and J.P. Chang].
  26. “First Principles Resonance Widths for Li near an Al(001) Surface: Predictions of Scattered Ion Neutralization Probabilities.” J. Chem. Phys., 121, 3751, 2004 [with K. Niedfeldt and P. Nordlander].
  27. “Diffusion of Interstitial Hydrogen into and through bcc Fe from First Principles.” Phys. Rev. B, 70, 064102, 2004 [with D.E. Jiang].
  28. “First Principles Assessment of Ideal Fracture Energies of Materials with Mobile Impurities: Implications for Hydrogen Embrittlement of Metals.” Acta Materialia, 52, 4801, 2004 [with D.E. Jiang].
  29. “Adsorption and Dissociation of CO on Fe(110) from First Principles.” Surf. Sci., 570, 167, 2004 [with D.E. Jiang].
  30. “Adsorption, Diffusion, and Dissociation of H2S on Fe(100) from First Principles.” J. Phys. Chem. B, 108, 19140, 2004 [with D.E. Jiang].
  31. “Universal Binding-Energy Relation for Crystals That Accounts for Surface Relaxation.” Phys. Rev. B, 69, 172104, 2004 [with R.L. Hayes and M. Ortiz].
  32. “Density-Functional-Theory-Based Local Quasicontinuum Method: Prediction of Dislocation Nucleation.” Phys. Rev. B, 70, 064102, 2004 [with M. Fago, R.L. Hayes, and M. Ortiz].
  33. “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 [with V. Cocula].
  34. “Importance of Shear in the bcc-to-hcp Transformation in Iron.” Phys. Rev. Lett., 93, 115501, 2004 [with K.J. Caspersen, A. Lew, and M. Ortiz].
  35. “Oligoacenes: Theoretical Prediction of Open-Shell Singlet Ground State and a Constant, Semiconductor Type HOMO-LUMO Gap.” J. Amer. Chem. Soc., 126, 7416, 2004 [with M. Bendikov, H.M. Duong, K. Starkey, K.N. Houk, and F. Wudl].
  36. “Structure, Bonding, and Adhesion at the TiC(100)/Fe(110) Interface from First Principles (118, 8982, 2003).” J. Chem. Phys., 120, 1142, 2004 [with A. Arya].
  37. “Structure, Bonding, and Adhesion at the ZrC(100)/Fe(110) Interface from First Principles.” Surf. Sci., 560, 103, 2004 [with A. Arya].
  38. “On the Separability between Valence and Conduction Bands in Transition Metal Clusters.” Inter. J. Quantum Chem., 100, 277, 2004 [with E. Apra and A. Fortunelli].
  39. “Reduced Scaling Electron Correlation Methods.” In Encyclopedia of Computational Chemistry (online edition), P. von Rague Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, and H.F. Schaefer III, eds., John Wiley & Sons, Ltd., DOI: 10.1002/0470845015.cu0024, 2004 [with D. Walter].
  40. “Chemistry of Gun Tub Erosion from First Principles.” MHPCC Application Briefs, 16, 2004 [with D.E. Jiang].
  41. “Improving Interface Adhesion of Jet Engine Thermal Bamer Coatings.” MHPCC Application Briefs, 14, 2004 [with K.M. Carling].
  42. “Carbon Dissolution and Diffusion in Ferrite and Austenite from First Principles.” Phys. Rev. B, 67, 214103, 2003 [with D.E. Jiang].
  43. “Local Correlation in the Virtual Space in Multireference Singles and Doubles Configuration Interaction.” J. Chem. Phys., 118, 8127, 2003 [with D. Walter and A. Venkatnathan].
  44. “Adsorption and Diffusion Energetics of Hydrogen Atoms on Fe(110) from First Principles.” Surf. Sci., 547, 85, 2003 [with D.E. Jiang].
  45. “Exploiting Covalency to Enhance Metal-Oxide and Oxide-Oxide Adhesion at Heterogeneous Interfaces.” J. Amer. Cer. Soc., 86, 373, 2003 [with E.A.A. Jarvis].
  46. “Spin-Dependent Pseudopotentials in the Solid-State Environment: Applications to Ferromagnetic and Antiferromagnetic Metals.” J. Chem. Phys., 119, 7659, 2003 [with V. Cocula, F. Starrost, and S.C. Watson].
  47. “Structure and Stability of Fe3c-Cementite Surfaces from First Principles.” Surf. Sci., 530, 87, 2003 [with W.C. Chiou].
  48. “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 [with K.M. Carling].
  49. “Structure, Bonding, and Adhesion at the TiC(100)/Fe(110) Interface from First Principles.” J. Chem. Phys., 118, 8982, 2003 [with A. Arya].
  50. “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 [with A. Andersen].
  51. “How Quantum Mechanics Can Impact Jet Engines: Improving Aircraft Design at the Nanoscale.” High Performance Computing Contributions to DoD Mission Success: 2002, March 2003 [with E.A.A. Jarvis].
  52. “Local Weak-Pairs Pseudospectral Multi-reference Configuration Interaction.” J. Chem. Phys., 117, 1982, 2002 [with D. Walter, A.B. Szilva, and K. Niedfeldt].
  53. “Modeling the Full Monty: Baring the Nature of Surfaces Across Time and Space.” Surf. Sci. Millenium Issue, 500, 323, 2002 [with F. Starrost].
  54. “Reply to 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 [with T. Klüner, N. Govind, and Y.A. Wang].
  55. “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 [with T. Kluner, N. Govind, and Y.A. Wang].
  56. “The Role of Reactive Elements in the Bond Coat for Thermal Barrier Coatings” Comp. Sci. & Eng., 4, 33, 2002 [with E.A.A. Jarvis].
  57. “An Atomic Perspective of a Doped Metal-Oxide Interface.” J. Phys. Chem. B, 106, 7995, 2002 [with E.A.A. Jarvis].
  58. “Importance of Open-Shell Effects in Adhesion at Metal-Ceramic Interfaces.” Phys. Rev. B, 66, 100103, 2002 [with E.A.A. Jarvis].
  59. “First-Principles Dynamics Along the Reaction Path of C2H5+O2→C2H4 +HO2: Evidence for Vibronic State Mixing and Neutral Hydrogen Transfer.” J. Phys. Chem A, 106, 9672, 2002 [with A. Andersen].
  60. “Use of Covalently-bonded Ceramics in Jet Engine Thermal Barrier Coatings.” MHPCC Application Briefs, 4, 2002 [with E.A.A. Jarvis].
  61. “A Hybrid Density Functional Theory Study of the Low-Temperature Dimethyl Ether Combustion Pathways. I: Chain-Propagation.” Israel J. Chem., 42, 245, 2002 [with A. Andersen].
  62. “Multi-Reference Weak Pairs Local Configuration Interaction: Efficient Calculations of Bond Breaking.” Chem. Phys. Lett., 346, 177, 2001 [with D. Walter].
  63. “Density-Functional Theory Modeling of Bulk Magnetism with Spin-Dependent Pseudopotentials.” Phys. Rev. B, 64, 2001 [with F. Starrost, K. Kim, S.C. Watson, and E. Kaxiras].
  64. “Quantum Structural Methods for the Solid State and Surfaces.” In Encyclopedia of Chemical Physics and Physical Chemistry, Institute of Physics, 2001 [with F. Starros].
  65. “Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles.” Phys. Rev. Lett., 86, 5954, 2001 [with T. Kluner, N. Govind and Y.A. Wang].
  66. “Effects of Oxidation on the Nanoscale Mechanisms of Crack Formation in Aluminum.” ChemPhysChem, 2, 55, 2001 [with E.A.A. Jarvis and R.L. Hayes].
  67. “Weak Bonding of Alumina Coatings on Ni(111).” Surf. Sci., 487, 55, 2001 [with E.A.A. Jarvis and A. Christensen].
  68. “Metallic Character of the AI2O3(0001)-(√31x√31)R±9º Surface Reconstruction.” J. Phys. Chem. B, 105, 4045, 2001 [with E.A.A. Jarvis].
  69. “Long Live Vinylidene! A New View of the H2C=C:→HCCH Rearrangement from Ab Initio Molecular Dynamics.” J. Amer. Chem. Soc., 123, 641, 2001 [with R.L. Hayes, E. Fattal, and N. Govind].
  70. “Atomic-Level Properties of Thermal Barrier Coatings: Characterization of Metal-Ceramic Interfaces.” In Chemical Dynamics in Extreme Environments, R.A. Dressler and C.Y. Ng, eds., Advanced Series in Physical Chemistry series, World Scientific, 2001 [with A. Christensen and E.A.A. Jarvis].
  71. “Adhesion of Ultrathin ZrO2(111) Films on Ni(111) from First Principles.” J. Chem. Phys., 114, 5816, 2001 [with A. Christensen].
  72. “Improving Jet Engine Turbine Thermal Barrier coatings via Reactive Element Addition to the Bond Coat Alloy.” MHPCC Application Briefs, 2, 2001 [with E.A.A. Jarvis].
  73. “Linear-Scaling Parallel Algorithms for the First Principles Treatment of Metals.” Comput. Phys. Commun., 128, 67, 2000 [with S.C. Watson].
  74. “Characterization of Photoionization Intermediates Via Ab Initio Molecular Dynamics.” J. Phys. Chem. A, 104, 2333, 2000 [with E.A.A. Jarvis, E. Fattal, and A.J.R. da Silva].
  75. “Ab Initio Reaction Energetics of Phosgene Decomposition by Zn2+ and Ni Atoms: Implications for Gas Mask Filters.” J. Phys. Chem. A, 104, 2248, 2000 [with E. Fattal].
  76. “First-Principles Characterization of a Heteroceramic Interface: ZrO2(001) Deposited on an α-AI2O3(1102) Substrate.” Phys. Rev. B, 62, 16968, 2000 [with A. Christensen].
  77. “Tribute to William Andrew Goddard III.” J. Phys. Chem. A, 104, 2145, 2000 [with E.B. Stechel].
  78. “Orbital-Free Density Functional Theory Dynamics: Evolution of Thousands of Atoms with Quantum Forces.” In Advances in Computational Engineering and Sciences, S.N. Atluri and F.W. Brust, eds., Tech Science Press, p. 1967, 2000.
  79. “Jet Engine Turbine Thermal Barrier Coating Analysis.” MHPCC Application Briefs, 8, 2000 [with E.A.A. Jarvis].
  80. “Orbital-Free Kinetic Energy Density Functional Theory.” In Theoretical Methods in Condensed Phase Chemistry, S.D. Schwartz, ed., in Progress in Theoretical Chemistry and Physics series, Kluwer, p. 117, 2000 [with Y.A. Wang].