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    22833 Publications
    3073 Total Profiles
    24 Edited Profiles

    Neaton, Jeffrey

    TitleMaterials Sr Faculty Sci/Engr
    SchoolLawrence Berkeley National Lab
    DepartmentMaterials Sciences
    Address1 Cyclotron Road
    Berkeley CA 94720
    Phone510/486-4527

       Bibliographic 
       Publications
      Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can sign in to make corrections and additions, or contact us for help.
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      1. Neaton JB. Multidisciplinary Science at the Molecular Foundry. Adv Mater. 2015 Oct; 27(38):5634-6.
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      2. Drisdell WS, Poloni R, McDonald TM, Pascal TA, Wan LF, Pemmaraju CD, Vlaisavljevich B, Odoh SO, Neaton JB, Long JR, Prendergast D, Kortright JB. Probing the mechanism of CO2 capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy. Phys Chem Chem Phys. 2015 Aug 12; 17(33):21448-57.
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      3. Bruneval F, Hamed SM, Neaton JB. A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules. J Chem Phys. 2015 Jun 28; 142(24):244101.
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      4. Kotiuga M, Darancet P, Arroyo CR, Venkataraman L, Neaton JB. Adsorption-Induced Solvent-Based Electrostatic Gating of Charge Transport through Molecular Junctions. Nano Lett. 2015 Jul 8; 15(7):4498-503.
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      5. Bernardi M, Mustafa J, Neaton JB, Louie SG. Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals. Nat Commun. 2015; 6:7044.
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      6. Lee JS, Vlaisavljevich B, Britt DK, Brown CM, Haranczyk M, Neaton JB, Smit B, Long JR, Queen WL. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory. Adv Mater. 2015 Oct; 27(38):5785-96.
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      7. Capozzi B, Xia J, Adak O, Dell EJ, Liu ZF, Taylor JC, Neaton JB, Campos LM, Venkataraman L. Single-molecule diodes with high rectification ratios through environmental control. Nat Nanotechnol. 2015 Jun; 10(6):522-7.
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      8. Witte J, Goldey M, Neaton JB, Head-Gordon M. Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches. J Chem Theory Comput. 2015 Apr 14; 11(4):1481-92.
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      9. Bernardi M, Vigil-Fowler D, Ong CS, Neaton JB, Louie SG. Ab initio study of hot electrons in GaAs. Proc Natl Acad Sci U S A. 2015 Apr 28; 112(17):5291-6.
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      10. McDonald TM, Mason JA, Kong X, Bloch ED, Gygi D, Dani A, Crocellà V, Giordanino F, Odoh SO, Drisdell WS, Vlaisavljevich B, Dzubak AL, Poloni R, Schnell SK, Planas N, Lee K, Pascal T, Wan LF, Prendergast D, Neaton JB, Smit B, Kortright JB, Gagliardi L, Bordiga S, Reimer JA, Long JR. Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 2015 Mar 19; 519(7543):303-8.
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      11. Egger DA, Liu ZF, Neaton JB, Kronik L. Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory. Nano Lett. 2015 Apr 8; 15(4):2448-55.
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      12. Yu J, Yan Q, Chen W, Jain A, Neaton JB, Persson KA. First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst. Chem Commun (Camb). 2015 Feb 3; 51(14):2867-70.
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      13. Coto PB, Sharifzadeh S, Neaton JB, Thoss M. Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission. J Chem Theory Comput. 2015 Jan 13; 11(1):147-56.
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      14. Neaton JB. Single-molecule junctions: Thermoelectricity at the gate. Nat Nanotechnol. 2014 Nov 5; 9(11):876-7.
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      15. Liu ZF, Neaton JB. Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach. J Chem Phys. 2014 Oct 7; 141(13):131104.
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      16. Lynch J, Kotiuga M, Doan-Nguyen VV, Queen WL, Forster JD, Schlitz RA, Murray CB, Neaton JB, Chabinyc ML, Urban JJ. Ligand coupling symmetry correlates with thermopower enhancement in small-molecule/nanocrystal hybrid materials. ACS Nano. 2014 Oct 28; 8(10):10528-36.
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      17. Cedeno D, Krawicz A, Doak P, Yu M, Neaton JB, Moore GF. Using Molecular Design to Control the Performance of Hydrogen-Producing Polymer-Brush-Modified Photocathodes. J Phys Chem Lett. 2014 Sep 18; 5(18):3222-6.
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      18. Liu K, Yan Q, Chen M, Fan W, Sun Y, Suh J, Fu D, Lee S, Zhou J, Tongay S, Ji J, Neaton JB, Wu J. Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures. Nano Lett. 2014 Sep 10; 14(9):5097-103.
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      19. Liu ZF, Wei S, Yoon H, Adak O, Ponce I, Jiang Y, Jang WD, Campos LM, Venkataraman L, Neaton JB. Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center. Nano Lett. 2014 Sep 10; 14(9):5365-70.
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      20. Tamblyn I, Refaely-Abramson S, Neaton JB, Kronik L. Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional. J Phys Chem Lett. 2014 Aug 7; 5(15):2734-41.
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      21. Bloch ED, Hudson MR, Mason JA, Chavan S, Crocellà V, Howe JD, Lee K, Dzubak AL, Queen WL, Zadrozny JM, Geier SJ, Lin LC, Gagliardi L, Smit B, Neaton JB, Bordiga S, Brown CM, Long JR. Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations. J Am Chem Soc. 2014 Jul 30; 136(30):10752-61.
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      22. Kim T, Liu ZF, Lee C, Neaton JB, Venkataraman L. Charge transport and rectification in molecular junctions formed with carbon-based electrodes. Proc Natl Acad Sci U S A. 2014 Jul 29; 111(30):10928-32.
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      23. Rivest JB, Li G, Sharp ID, Neaton JB, Milliron DJ. Phosphonic Acid Adsorbates Tune the Surface Potential of TiO2 in Gas and Liquid Environments. J Phys Chem Lett. 2014 Jul 17; 5(14):2450-4.
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      24. Bernardi M, Vigil-Fowler D, Lischner J, Neaton JB, Louie SG. Ab Initio. Phys Rev Lett. 2014 Jun 27; 112(25):257402.
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      25. Witte J, Neaton JB, Head-Gordon M. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex. J Chem Phys. 2014 Mar 14; 140(10):104707.
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      26. Lin LC, Lee K, Gagliardi L, Neaton JB, Smit B. Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks. J Chem Theory Comput. 2014 Apr 8; 10(4):1477-88.
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      27. Poloni R, Lee K, Berger RF, Smit B, Neaton JB. Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites. J Phys Chem Lett. 2014 Mar 6; 5(5):861-5.
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      28. Capozzi B, Chen Q, Darancet P, Kotiuga M, Buzzeo M, Neaton JB, Nuckolls C, Venkataraman L. Tunable Charge Transport in Single-Molecule Junctions via Electrolytic Gating. Nano Lett. 2014 Mar 12; 14(3):1400-4.
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      29. Kim T, Darancet P, Widawsky JR, Kotiuga M, Quek SY, Neaton JB, Venkataraman L. Determination of energy level alignment and coupling strength in 4,4'-bipyridine single-molecule junctions. Nano Lett. 2014 Feb 12; 14(2):794-8.
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      30. Li Y, Doak P, Kronik L, Neaton JB, Natelson D. Voltage tuning of vibrational mode energies in single-molecule junctions. Proc Natl Acad Sci U S A. 2014 Jan 28; 111(4):1282-7.
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      31. Lee K, Isley WC, Dzubak AL, Verma P, Stoneburner SJ, Lin LC, Howe JD, Bloch ED, Reed DA, Hudson MR, Brown CM, Long JR, Neaton JB, Smit B, Cramer CJ, Truhlar DG, Gagliardi L. Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4. J Am Chem Soc. 2014 Jan 15; 136(2):698-704.
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      32. Haxton TK, Zhou H, Tamblyn I, Eom D, Hu Z, Neaton JB, Heinz TF, Whitelam S. Competing thermodynamic and dynamic factors select molecular assemblies on a gold surface. Phys Rev Lett. 2013 Dec 27; 111(26):265701.
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      33. Batra A, Darancet P, Chen Q, Meisner JS, Widawsky JR, Neaton JB, Nuckolls C, Venkataraman L. Tuning rectification in single-molecular diodes. Nano Lett. 2013 Dec 11; 13(12):6233-7.
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      34. Drisdell WS, Poloni R, McDonald TM, Long JR, Smit B, Neaton JB, Prendergast D, Kortright JB. Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy. J Am Chem Soc. 2013 Dec 4; 135(48):18183-90.
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      35. Haranczyk M, Lin LC, Lee K, Martin RL, Neaton JB, Smit B. Methane storage capabilities of diamond analogues. Phys Chem Chem Phys. 2013 Nov 20; 15(48):20937-42.
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      36. Goldstein AP, Andrews SC, Berger RF, Radmilovic VR, Neaton JB, Yang P. Zigzag inversion domain boundaries in indium zinc oxide-based nanowires: structure and formation. ACS Nano. 2013 Dec 23; 7(12):10747-51.
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      37. Yu M, Doak P, Tamblyn I, Neaton JB. Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces. J Phys Chem Lett. 2013 May 16; 4(10):1701-6.
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      38. Planas N, Dzubak AL, Poloni R, Lin LC, McManus A, McDonald TM, Neaton JB, Long JR, Smit B, Gagliardi L. The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework. J Am Chem Soc. 2013 May 22; 135(20):7402-5.
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      39. Refaely-Abramson S, Sharifzadeh S, Govind N, Autschbach J, Neaton JB, Baer R, Kronik L. Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. Phys Rev Lett. 2012 Nov 30; 109(22):226405.
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      40. Darancet P, Widawsky JR, Choi HJ, Venkataraman L, Neaton JB. Quantitative current-voltage characteristics in molecular junctions from first principles. Nano Lett. 2012 Dec 12; 12(12):6250-4.
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      41. Grünwald M, Zayak A, Neaton JB, Geissler PL, Rabani E. Transferable pair potentials for CdS and ZnS crystals. J Chem Phys. 2012 Jun 21; 136(23):234111.
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      42. Poloni R, Smit B, Neaton JB. CO2 capture by metal-organic frameworks with van der Waals density functionals. J Phys Chem A. 2012 May 24; 116(20):4957-64.
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      43. Zayak AT, Choo H, Hu YS, Gargas DJ, Cabrini S, Bokor J, Schuck PJ, Neaton JB. Harnessing Chemical Raman Enhancement for Understanding Organic Adsorbate Binding on Metal Surfaces. J Phys Chem Lett. 2012 May 17; 3(10):1357-62.
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      44. Poloni R, Smit B, Neaton JB. Ligand-assisted enhancement of CO2 capture in metal-organic frameworks. J Am Chem Soc. 2012 Apr 18; 134(15):6714-9.
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      45. Yang S, Prendergast D, Neaton JB. Tuning semiconductor band edge energies for solar photocatalysis via surface ligand passivation. Nano Lett. 2012 Jan 11; 12(1):383-8.
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      46. Widawsky JR, Darancet P, Neaton JB, Venkataraman L. Simultaneous determination of conductance and thermopower of single molecule junctions. Nano Lett. 2012 Jan 11; 12(1):354-8.
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      47. Yee SK, Sun J, Darancet P, Tilley TD, Majumdar A, Neaton JB, Segalman RA. Inverse rectification in donor-acceptor molecular heterojunctions. ACS Nano. 2011 Nov 22; 5(11):9256-63.
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      48. Biller A, Tamblyn I, Neaton JB, Kronik L. Electronic level alignment at a metal-molecule interface from a short-range hybrid functional. J Chem Phys. 2011 Oct 28; 135(16):164706.
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      49. Berger RF, Fennie CJ, Neaton JB. Band gap and edge engineering via ferroic distortion and anisotropic strain: the case of SrTiO(3). Phys Rev Lett. 2011 Sep 30; 107(14):146804.
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      50. Fatemi V, Kamenetska M, Neaton JB, Venkataraman L. Environmental control of single-molecule junction transport. Nano Lett. 2011 May 11; 11(5):1988-92.
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      51. Zayak AT, Hu YS, Choo H, Bokor J, Cabrini S, Schuck PJ, Neaton JB. Chemical Raman enhancement of organic adsorbates on metal surfaces. Phys Rev Lett. 2011 Feb 25; 106(8):083003.
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      52. McLeod A, Weber-Bargioni A, Zhang Z, Dhuey S, Harteneck B, Neaton JB, Cabrini S, Schuck PJ. Nonperturbative visualization of nanoscale plasmonic field distributions via photon localization microscopy. Phys Rev Lett. 2011 Jan 21; 106(3):037402.
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      53. Quek SY, Choi HJ, Louie SG, Neaton JB. Thermopower of amine-gold-linked aromatic molecular junctions from first principles. ACS Nano. 2011 Jan 25; 5(1):551-7.
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      54. Yang S, Prendergast D, Neaton JB. Strain-induced band gap modification in coherent core/shell nanostructures. Nano Lett. 2010 Aug 11; 10(8):3156-62.
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      55. Dell'Angela M, Kladnik G, Cossaro A, Verdini A, Kamenetska M, Tamblyn I, Quek SY, Neaton JB, Cvetko D, Morgante A, Venkataraman L. Relating energy level alignment and amine-linked single molecule junction conductance. Nano Lett. 2010 Jul 14; 10(7):2470-4.
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      56. Kamenetska M, Quek SY, Whalley AC, Steigerwald ML, Choi HJ, Louie SG, Nuckolls C, Hybertsen MS, Neaton JB, Venkataraman L. Conductance and geometry of pyridine-linked single-molecule junctions. J Am Chem Soc. 2010 May 19; 132(19):6817-21.
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      57. Quek SY, Choi HJ, Louie SG, Neaton JB. Length dependence of conductance in aromatic single-molecule junctions. Nano Lett. 2009 Nov; 9(11):3949-53.
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      58. Phoa K, Neaton JB, Subramanian V. First-principles studies of the dynamics of [2]rotaxane molecular switches. Nano Lett. 2009 Sep; 9(9):3225-9.
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      59. Wu Z, Neaton JB, Grossman JC. Charge separation via strain in silicon nanowires. Nano Lett. 2009 Jun; 9(6):2418-22.
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      60. Chandra B, Bhattacharjee J, Purewal M, Son YW, Wu Y, Huang M, Yan H, Heinz TF, Kim P, Neaton JB, Hone J. Molecular-scale quantum dots from carbon nanotube heterojunctions. Nano Lett. 2009 Apr; 9(4):1544-8.
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      61. Quek SY, Kamenetska M, Steigerwald ML, Choi HJ, Louie SG, Hybertsen MS, Neaton JB, Venkataraman L. Mechanically controlled binary conductance switching of a single-molecule junction. Nat Nanotechnol. 2009 Apr; 4(4):230-4.
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      62. Jasti R, Bhattacharjee J, Neaton JB, Bertozzi CR. Synthesis, characterization, and theory of [9]-, [12]-, and [18]cycloparaphenylene: carbon nanohoop structures. J Am Chem Soc. 2008 Dec 31; 130(52):17646-7.
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      63. Khoo KH, Neaton JB, Son YW, Cohen ML, Louie SG. Negative differential resistance in carbon atomic wire-carbon nanotube junctions. Nano Lett. 2008 Sep; 8(9):2900-5.
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      64. Sau JD, Neaton JB, Choi HJ, Louie SG, Cohen ML. Electronic energy levels of weakly coupled nanostructures: C60-metal interfaces. Phys Rev Lett. 2008 Jul 11; 101(2):026804.
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      65. Wu Z, Neaton JB, Grossman JC. Quantum confinement and electronic properties of tapered silicon nanowires. Phys Rev Lett. 2008 Jun 20; 100(24):246804.
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      66. Qi Y, Ratera I, Park JY, Ashby PD, Quek SY, Neaton JB, Salmeron M. Mechanical and charge transport properties of alkanethiol self-assembled monolayers on a au(111) surface: the role of molecular tilt. Langmuir. 2008 Mar 4; 24(5):2219-23.
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      67. Quek SY, Venkataraman L, Choi HJ, Louie SG, Hybertsen MS, Neaton JB. Amine-gold linked single-molecule circuits: experiment and theory. Nano Lett. 2007 Nov; 7(11):3477-82.
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      68. Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, Louie SG. Negative differential resistance in transport through organic molecules on silicon. Phys Rev Lett. 2007 Feb 9; 98(6):066807.
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      69. Neaton JB, Hybertsen MS, Louie SG. Renormalization of molecular electronic levels at metal-molecule interfaces. Phys Rev Lett. 2006 Nov 24; 97(21):216405.
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      70. Wang J, Neaton JB, Zheng H, Nagarajan V, Ogale SB, Liu B, Viehland D, Vaithyanathan V, Schlom DG, Waghmare UV, Spaldin NA, Rabe KM, Wuttig M, Ramesh R. Epitaxial BiFeO3 multiferroic thin film heterostructures. Science. 2003 Mar 14; 299(5613):1719-22.
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      71. Cohen MH, Iñiguez J, Neaton JB. Pressure amorphization through displacive disorder. Eur Phys J E Soft Matter. 2002 Nov; 9(3):239-43.
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      72. Neaton JB, Ashcroft NW. Low-energy linear structures in dense oxygen: implications for the epsilon phase. Phys Rev Lett. 2002 May 20; 88(20):205503.
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      73. Neaton JB, Ashcroft NW. On the constitution of sodium at higher densities. Phys Rev Lett. 2001 Mar 26; 86(13):2830-3.
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      74. Jacobs D, Blackburn H, Higgins M, Reed D, Iso H, McMillan G, Neaton J, Nelson J, Potter J, Rifkind B, et al. Report of the Conference on Low Blood Cholesterol: Mortality Associations. Circulation. 1992 Sep; 86(3):1046-60.
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