1. Compositional phase stability of strongly correlated electron materials within DFT+U

    E.B. Isaacs and C.A. Marianetti

    Phys. Rev. B 95, 045141 (2017)


  2. Electronic correlations in monolayer VS2

    E.B. Isaacs and C.A. Marianetti

    Phys. Rev. B 94, 035120 (2016)


  3. Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO3 superlattices: a DFT+DMFT study

    H. Park, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 93, 235109 (2016)


  4. Pressure-resistant intermediate valence in Kondo insulator SmB6

    N.P. Butch, J. Paglione, P. Chow, Y. Xiao, C.A. Marianetti, C.H. Booth, J.R. Jeffries

    Phys. Rev. Lett. 116, 156401 (2016)


  5. New class of planar ferroelectric Mott insulators via first principles design

    C. Kim, H. Park, and C.A. Marianetti

    Phys. Rev. B 92, 235122 (2015)


  6. Density functional versus spin-density functional and the choice of correlated subspace in multi-variable effective action theories of electronic structure

    H. Park, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 92, 035146 (2015)


  7. Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)2(NCS)2

    J. Chen, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 91, 241111 (2015)


  8. Origin of Spinel Nanocheckerboards via First Principles

    M. Kornbluth and C.A. Marianetti

    Phys. Rev. Lett. 114, 226102 (2015)


  9. Charge transfer across transition metal oxide interfaces: emergent conductance and new electronic structure

    H. Chen, H. Park, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 90, 245138 (2014)


  10. Computing total energies in complex materials using charge self-consistent DFT+DMFT

    H. Park, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 90, 235103 (2014)


  11. Selectively Localized Wannier Functions

    R. Wang, E.A. Lazar, H. Park, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 90, 165125 (2014)


  12. Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides

    H.T. Dang, X. Ai, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 90, 125114 (2014)


  13. First-principles approach to nonlinear lattice dynamics: Anomalous spectra in PbTe

    Y. Chen, X. Ai, and C.A. Marianetti

    Phys. Rev. Lett. 113, 105501 (2014)


  14. A slave mode expansion for obtaining ab-initio interatomic potentials

    X. Ai, Y. Chen, and C.A. Marianetti

    Phys. Rev. B 90, 014308 (2014)


  15. Three-dimensional metallic and two-dimensional insulating behavior in octahedral tantalum dichalcogenides

    P. Darancet, A.J. Millis, C.A. Marianetti

    Phys. Rev. B 90, 045134 (2014)


  16. Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates

    H. Park, A.J. Millis, C.A. Marianetti

    Phys. Rev. B 89, 245133 (2014)


  17. Ideal strength and phonon instability of strained monolayer materials

    E.B. Isaacs and C.A. Marianetti

    Phys. Rev. B 89, 184111 (2014)


  18. The failure of DFT computations for a stepped-substrate-supported monatomic highly-correlated wire system

    N. Zaki, H. Park, R.M. Osgood, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 89, 205427 (2014)


  19. Covalency and the metal-insulator transition in titanate and vanadate perovskites

    H.T. Dang, A.J. Millis, and C.A. Marianetti

    Phys. Rev. B 89, 161113 (2014)


  20. Physical adsorption and Charge Transfer of molecular Br2 on Graphene

    Z. Chen, P. Darancet, L. Wang, A.C. Crowther, C.R. Dean, T. Taniguchi, K. Watanabe, J. Hone, C.A. Marianetti, and L.E. Brus

    ACS Nano 8 , 2943 (2014)


  21. Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches

    W. Xie, W. Xiong, C.A. Marianetti, and D.D. Morgan

    Phys. Rev. B 88, 235128 (2013)


  22. Engineering Correlation Effects via Artificially Designed Oxide Superlattices

    H. Chen, A.J. Millis, and C.A. Marianetti

    Phys. Rev. Lett. 111, 116403 (2013)


  23. Investigation of Non-linear Elastic Behavior of Two-Dimensional Molybdenum Disulfide

    R.C. Cooper, C. Lee, C.A. Marianetti, X. Wei, J. Hone, and J.W. Kysar

    Phys. Rev. B 87, 035423 (2013)


  24. Spin-exchange-induced dimerization of an atomic 1-D system

    N. Zaki, C.A. Marianetti, D.P. Acharya, P. Zahl, P. Sutter, J. Okamoto, P.D. Johnson, A.J. Millis, R.M. Osgood

    Phys. Rev. B 87, 161406(R) (2013)


  25. Site-selective Mott transition in rare earth nickelates

    H. Park, A.J. Millis, C.A. Marianetti

    Phys. Rev. Lett. 109, 156402 (2012)


  26. Measurement of the phonon density of states of PuO2(+2% Ga): A critical test of theory

    M.E. Manley, J.R. Jeffries, A.H. Said, C.A. Marianetti, H. Cynn, B.M. Leu, and M.A. Wall

    Phys. Rev. B 85, 132301 (2012)


  27. Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides

    X. Wang, M.J. Han, L. deMedici, H. Park, C.A. Marianetti, A.J. Millis

    Phys. Rev. B 86, 195136 (2012)


  28. Dynamical Mean Field Theory of Nickelate Superlattices

    M.J. Han, X. Wang, C.A. Marianetti, and A.J. Millis

    Phys. Rev. Lett. 107, 206804 (2011)


  29. Dynamical Mean-Field Theory for Quantum Chemistry

    N. Lin, C.A. Marianetti, A.J. Millis, and D.R. Reichman

    Phys. Rev. Lett. 106, 096402 (2011)


  30. Failure mechanisms of graphene under tension

    C.A. Marianetti and H.G. Yevick

    Phys. Rev. Lett. 105, 245502 (2010)


  31. Chemical Control of Orbital Polarization in Artificially Structured Transition Metal Oxide Materials: the case of La2NiXO6

    M.J. Han, C.A. Marianetti and A.J. Millis

    Phys. Rev. B 82, 134408 (2010)


  32. Nonlinear elastic behavior of graphene: Ab initio calculations to continuum description

    X. Wei, B. Fragneaud, C.A. Marianetti, and J.W. Kysar

    Phys. Rev. B 80, 205407 (2009)


  33. Electronic coherence in delta-Pu: A DMFT study.

    C.A. Marianetti, K. Haule, G. Kotliar, and M.J. Fluss

    Phys. Rev. Lett. 101, 056403 (2008)


  34. A dynamical mean-field theory study of Nagaoka ferromagnetism.

    H. Park, K. Haule, C.A. Marianetti, and G. Kotliar

    Phys. Rev. B 77, 035107 (2008)


  35. One-electron physics of the actinides

    A. Toropova, C.A. Marianetti, K. Haule, and G. Kotliar

    Phys. Rev. B 76, 155126 (2007)


  36. Quasiparticle dispersion and heat capacity of Na0.3CoO2: A DMFT study

    C.A. Marianetti, O. Parcollet, and K. Haule

    Phys. Rev. Lett. 99, 246404 (2007)


  37. Na induced correlations in the cobaltates.

    C.A. Marianetti and G. Kotliar

    Phys. Rev. Lett. 98, 176405 (2007)


  38. Electronic structure calculations with dynamical mean-field theory.

    G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, C.A. Marianetti

    Rev. Mod. Phys. 78, 865 (2006)


  39. A first-order Mott transition in LixCoO2.

    C.A. Marianetti, G. Kotliar, G. Ceder

    Nature Materials Vol. 3, Page 627 (2004)


  40. Role of hybridization in NaxCoO2 and the effect of hydration.

    C.A. Marianetti, G. Kotliar, G. Ceder

    Phys. Rev. Lett. 92, 196405 (2004)


  41. Phase separation in LixFePO4 induced by correlation effects.

    F. Zhou, C. A. Marianetti, M. Cococcioni, D. Morgan, G. Ceder

    Phys. Rev. B 69, 201101R (2004)


  42. First-principles prediction of redox potentials in transition metal compounds with LDA+U.

    Fei Zhou, Matteo Cococcioni, C. A. Marianetti, Dane Morgan, G. Ceder

    Phys. Rev. B 70, 235121 (2004)


  43. S = 1/2 chains and spin-Peierls transition in TiOCl.

    A. Seidel, C. A. Marianetti, F. C. Chou, G. Ceder, and P. A. Lee

    Phys. Rev. B 67, 020405(R) (2003)


  44. First-Principles study of the stability and electronic structure of metal hydrides.

    H. Smithson, C. A. Marianetti, D. Morgan, A. Van der Ven, A Predith and G. Ceder

    Phys. Rev. B 66,144107 (2002)


  45. First-Principles investigation of the cooperative Jahn-Teller Effect for octahedrally coordinated transition-metal oxides.

    C.A. Marianetti, D. Morgan, G. Ceder

    Phys. Rev. B 63, 224304 (2001)


  46. Jahn-Teller mediated ordering in layered LixMO2 compounds.

    M. E. Arroyo y de Dompablo, C. Marianetti, A. Van der Ven, and G. Ceder

    Phys. Rev. B 63, 144107 (2001)


  47. Phase transformations and volume changes in spinel LixMn2O4.

    Van der Ven A, Marianetti C, Morgan D, Ceder G

    Solid State Ionics 135 (1-4): 21-32 Sp. Iss. SI NOV 2000


  48. First-principles alloy theory in oxides.

    Ceder G, Van der Ven A, Marianetti C, Morgan D

    Modelling and Simulation in Mat. Sci. and Eng. 8 (3): 311-321 MAY 2000