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Jeffrey B. Neaton, Ph.D. - Publications

Affiliations: 
2000 Cornell University, Ithaca, NY, United States 
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187 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Schuler B, Qiu DY, Refaely-Abramson S, Kastl C, Chen CT, Barja S, Koch RJ, Ogletree DF, Aloni S, Schwartzberg AM, Neaton JB, Louie SG, Weber-Bargioni A. Large Spin-Orbit Splitting of Deep In-Gap Defect States of Engineered Sulfur Vacancies in Monolayer WS_{2}. Physical Review Letters. 123: 076801. PMID 31491121 DOI: 10.1103/PhysRevLett.123.076801  0.48
2019 Schuler B, Lee JH, Kastl C, Cochrane KA, Chen CT, Refaely-Abramson S, Yuan S, van Veen E, Roldan R, Borys NJ, Koch RJ, Aloni S, Schwartzberg AM, Ogletree DF, Neaton JB, et al. How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin-Orbit Splitting, and Strain. Acs Nano. PMID 31393700 DOI: 10.1021/acsnano.9b04611  0.48
2019 Lee JH, Siegelman RL, Maserati L, Rangel T, Helms BA, Long JR, Neaton JB. Correction: Enhancement of CO binding and mechanical properties upon diamine functionalization of M(dobpdc) metal-organic frameworks. Chemical Science. 10: 6736. PMID 31367330 DOI: 10.1039/c9sc90145k  0.56
2019 Barja S, Refaely-Abramson S, Schuler B, Qiu DY, Pulkin A, Wickenburg S, Ryu H, Ugeda MM, Kastl C, Chen C, Hwang C, Schwartzberg A, Aloni S, Mo SK, Frank Ogletree D, ... ... Neaton JB, et al. Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides. Nature Communications. 10: 3382. PMID 31358753 DOI: 10.1038/s41467-019-11342-2  0.48
2019 Siegelman RL, Milner PJ, Forse AC, Lee JH, Colwell KA, Neaton JB, Reimer JA, Weston SC, Long JR. Water Enables Efficient CO Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework. Journal of the American Chemical Society. PMID 31348649 DOI: 10.1021/jacs.9b05567  0.44
2019 Liu ZF, da Jornada FH, Louie SG, Neaton JB. Accelerating GW-Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach. Journal of Chemical Theory and Computation. PMID 31194538 DOI: 10.1021/acs.jctc.9b00326  0.36
2019 Mack SA, Griffin SM, Neaton JB. Emergence of topological electronic phases in elemental lithium under pressure. Proceedings of the National Academy of Sciences of the United States of America. PMID 31019081 DOI: 10.1073/pnas.1821533116  0.56
2019 Ellis SR, Dietze DR, Rangel T, Brown-Altvater F, Neaton JB, Mathies RA. Resonance Raman Characterization of Tetracene Monomer and Nanocrystals: Excited State Lattice Distortions with Implications for Efficient Singlet Fission. The Journal of Physical Chemistry. A. PMID 30952191 DOI: 10.1021/acs.jpca.9b02986  0.56
2019 Inkpen MS, Liu ZF, Li H, Campos LM, Neaton JB, Venkataraman L. Non-chemisorbed gold-sulfur binding prevails in self-assembled monolayers. Nature Chemistry. PMID 30833721 DOI: 10.1038/s41557-019-0216-y  0.36
2018 Forse AC, Milner PJ, Lee JH, Redfearn HN, Oktawiec J, Siegelman RL, Martell JD, Dinakar B, Porter-Zasada LB, Gonzalez MI, Neaton JB, Long JR, Reimer JA. Elucidating CO2 Chemisorption in Diamine-Appended Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 30501180 DOI: 10.1021/jacs.8b10203  0.44
2018 Gładysiak A, Nguyen TN, Spodaryk M, Lee JH, Neaton J, Zuttel A, Stylianou K. Incarceration of iodine in a pyrene-based metal-organic framework. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30443941 DOI: 10.1002/chem.201805073  0.44
2018 Refaely-Abramson S, Qiu DY, Louie SG, Neaton JB. Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides. Physical Review Letters. 121: 167402. PMID 30387666 DOI: 10.1103/PhysRevLett.121.167402  0.48
2018 Ryu H, Park SY, Li L, Ren W, Neaton JB, Petrovic C, Hwang C, Mo SK. Anisotropic Dirac Fermions in BaMnBi and BaZnBi. Scientific Reports. 8: 15322. PMID 30333501 DOI: 10.1038/s41598-018-33512-w  0.32
2018 Pedersen KS, Perlepe P, Aubrey ML, Woodruff DN, Reyes-Lillo SE, Reinholdt A, Voigt L, Li Z, Borup K, Rouzières M, Samohvalov D, Wilhelm F, Rogalev A, Neaton JB, Long JR, et al. Formation of the layered conductive magnet CrCl(pyrazine) through redox-active coordination chemistry. Nature Chemistry. PMID 30202103 DOI: 10.1038/s41557-018-0107-7  0.44
2018 Qiu F, Edison J, Preisler Z, Zhang YF, Li G, Pan A, Hsu CH, Mattox TM, Ercius P, Song C, Bustillo K, Brady MA, Zaia EW, Jeong S, Neaton JB, et al. Design Rules for Self-Assembly of 2D Nanocrystal/Metal-Organic Framework Superstructures. Angewandte Chemie (International Ed. in English). PMID 30136423 DOI: 10.1002/anie.201807776  0.6
2018 Kundu J, Stilck JF, Lee JH, Neaton JB, Prendergast D, Whitelam S. Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks. Physical Review Letters. 121: 015701. PMID 30028153 DOI: 10.1103/PhysRevLett.121.015701  0.6
2018 Lee JH, Siegelman RL, Maserati L, Rangel T, Helms BA, Long JR, Neaton JB. Enhancement of CO binding and mechanical properties upon diamine functionalization of M(dobpdc) metal-organic frameworks. Chemical Science. 9: 5197-5206. PMID 29997874 DOI: 10.1039/c7sc05217k  0.56
2018 Aubrey ML, Wiers BM, Andrews SC, Sakurai T, Reyes-Lillo SE, Hamed SM, Yu CJ, Darago LE, Mason JA, Baeg JO, Grandjean F, Long GJ, Seki S, Neaton JB, Yang P, et al. Electron delocalization and charge mobility as a function of reduction in a metal-organic framework. Nature Materials. PMID 29867169 DOI: 10.1038/s41563-018-0098-1  0.44
2018 Frohna K, Deshpande T, Harter J, Peng W, Barker BA, Neaton JB, Louie SG, Bakr OM, Hsieh D, Bernardi M. Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals. Nature Communications. 9: 1829. PMID 29739939 DOI: 10.1038/s41467-018-04212-w  0.36
2018 Manna AK, Refaely-Abramson S, Reilly AM, Tkatchenko A, Neaton JB, Kronik L. Quantitative prediction of optical absorption in molecular solids from an optimally-tuned screened range-separated hybrid functional. Journal of Chemical Theory and Computation. PMID 29727172 DOI: 10.1021/acs.jctc.7b01058  0.52
2018 Suram SK, Zhou L, Shinde A, Yan Q, Yu J, Umehara M, Stein HS, Neaton JB, Gregoire JM. Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes. Chemical Communications (Cambridge, England). PMID 29671420 DOI: 10.1039/c7cc08002f  0.6
2018 Xu R, Gao R, Reyes-Lillo SE, Saremi S, Dong Y, Lu H, Chen Z, Lu X, Qi Y, Hsu SL, Damodaran AR, Zhou H, Neaton JB, Martin LW. Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control. Acs Nano. PMID 29641177 DOI: 10.1021/acsnano.8b01399  0.6
2018 Folie BD, Haber JB, Refaely-Abramson S, Neaton JB, Ginsberg NS. Long-Lived Correlated Triplet Pairs in a π-Stacked Crystalline Pentacene Derivative. Journal of the American Chemical Society. PMID 29392936 DOI: 10.1021/jacs.7b12662  0.48
2018 Brisendine JM, Refaely-Abramson S, Liu ZF, Cui J, Ng F, Neaton JB, Koder RL, Venkataraman L. Probing Charge Transport through Peptide Bonds. The Journal of Physical Chemistry Letters. PMID 29376375 DOI: 10.1021/acs.jpclett.8b00176  0.48
2017 Refaely-Abramson S, da Jornada FH, Louie SG, Neaton JB. Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach. Physical Review Letters. 119: 267401. PMID 29328724 DOI: 10.1103/PhysRevLett.119.267401  0.48
2017 Rangel T, Rinn A, Sharifzadeh S, da Jornada FH, Pick A, Louie SG, Witte G, Kronik L, Neaton JB, Chatterjee S. Low-lying excited states in crystalline perylene. Proceedings of the National Academy of Sciences of the United States of America. PMID 29279373 DOI: 10.1073/pnas.1711126115  0.56
2017 Yin X, Zang Y, Zhu L, Low JZ, Liu ZF, Cui J, Neaton JB, Venkataraman L, Campos LM. A reversible single-molecule switch based on activated antiaromaticity. Science Advances. 3: eaao2615. PMID 29098181 DOI: 10.1126/sciadv.aao2615  0.36
2017 Zang Y, Pinkard A, Liu ZF, Neaton JB, Steigerwald ML, Roy X, Venkataraman L. Electronically transparent Au-N bonds for molecular junctions. Journal of the American Chemical Society. PMID 28981277 DOI: 10.1021/jacs.7b08370  0.36
2017 Rangel T, Fregoso BM, Mendoza BS, Morimoto T, Moore JE, Neaton JB. Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides. Physical Review Letters. 119: 067402. PMID 28949640 DOI: 10.1103/PhysRevLett.119.067402  0.56
2017 Berland K, Jiao Y, Lee JH, Rangel T, Neaton JB, Hyldgaard P. Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules. The Journal of Chemical Physics. 146: 234106. PMID 28641426 DOI: 10.1063/1.4986522  0.56
2017 Rangel T, Hamed SM, Bruneval F, Neaton JB. An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation. The Journal of Chemical Physics. 146: 194108. PMID 28527441 DOI: 10.1063/1.4983126  0.56
2017 Vlaisavljevich B, Huck JM, Hulvey Z, Lee K, Mason JA, Neaton JB, Long JR, Brown CM, Alfè D, Michaelides A, Smit B. Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks. The Journal of Physical Chemistry. A. PMID 28436661 DOI: 10.1021/acs.jpca.7b00076  0.52
2017 Yan Q, Yu J, Suram SK, Zhou L, Shinde A, Newhouse PF, Chen W, Li G, Persson KA, Gregoire JM, Neaton JB. Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment. Proceedings of the National Academy of Sciences of the United States of America. PMID 28265095 DOI: 10.1073/pnas.1619940114  0.6
2016 Capozzi B, Low JZ, Xia J, Liu ZF, Neaton JB, Campos LM, Venkataraman L. Mapping the Transmission Function of Single-Molecule Junctions. Nano Letters. PMID 27186894 DOI: 10.1021/acs.nanolett.6b01592  0.36
2016 Mann GW, Lee K, Cococcioni M, Smit B, Neaton JB. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. The Journal of Chemical Physics. 144: 174104. PMID 27155622 DOI: 10.1063/1.4947240  1
2016 Rangel T, Hamed SM, Bruneval F, Neaton JB. Evaluating the GW approximation with CCSD(T) for charged excitations across the oligoacenes. Journal of Chemical Theory and Computation. PMID 27123935 DOI: 10.1021/acs.jctc.6b00163  0.56
2016 Kronik L, Neaton JB. Excited-State Properties of Molecular Solids from First Principles. Annual Review of Physical Chemistry. PMID 27090844 DOI: 10.1146/annurev-physchem-040214-121351  0.52
2016 Zhou L, Yan Q, Yu J, Jones RJ, Becerra-Stasiewicz N, Suram SK, Shinde A, Guevarra D, Neaton JB, Persson KA, Gregoire JM. Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation. Physical Chemistry Chemical Physics : Pccp. PMID 26997488 DOI: 10.1039/c6cp00473c  1
2016 Li Y, Zolotavin P, Doak PW, Kronik L, Neaton JB, Natelson D. Interplay of bias-driven charging and the vibrational Stark effect in molecular junctions. Nano Letters. PMID 26814562 DOI: 10.1021/acs.nanolett.5b04340  0.52
2016 Brown-Altvater F, Rangel T, Neaton JB. Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/PhysRevB.93.195206  1
2016 Li G, Rangel T, Liu ZF, Cooper VR, Neaton JB. Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/PhysRevB.93.125429  1
2016 Rangel T, Berland K, Sharifzadeh S, Brown-Altvater F, Lee K, Hyldgaard P, Kronik L, Neaton JB. Structural and excited-state properties of oligoacene crystals from first principles Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/PhysRevB.93.115206  1
2016 Barja S, Wickenburg S, Liu ZF, Zhang Y, Ryu H, Ugeda MM, Hussain Z, Shen ZX, Mo SK, Wong E, Salmeron MB, Wang F, Crommie MF, Ogletree DF, Neaton JB, et al. Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2 Nature Physics. DOI: 10.1038/nphys3730  1
2015 Vlaisavljevich B, Odoh SO, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. CO2 induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. 6: 5177-5185. PMID 28717499 DOI: 10.1039/c5sc01828e  0.52
2015 van Setten MJ, Caruso F, Sharifzadeh S, Ren X, Scheffler M, Liu F, Lischner J, Lin L, Deslippe JR, Louie SG, Yang C, Weigend F, Neaton JB, Evers F, Rinke P. GW100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation. 11: 5665-5687. PMID 26642984 DOI: 10.1021/acs.jctc.5b00453  1
2015 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. Journal of Chemical Theory and Computation. 11: 147-56. PMID 26574213 DOI: 10.1021/ct500510k  1
2015 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. Physical Chemistry Chemical Physics : Pccp. PMID 26219236 DOI: 10.1039/c5cp02951a  1
2015 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. The Journal of Chemical Physics. 142: 244101. PMID 26133404 DOI: 10.1063/1.4922489  1
2015 Kotiuga M, Darancet P, Arroyo CR, Venkataraman L, Neaton JB. Adsorption-Induced Solvent-Based Electrostatic Gating of Charge Transport through Molecular Junctions. Nano Letters. 15: 4498-503. PMID 26066095 DOI: 10.1021/acs.nanolett.5b00990  1
2015 Bernardi M, Mustafa J, Neaton JB, Louie SG. Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals. Nature Communications. 6: 7044. PMID 26033445 DOI: 10.1038/ncomms8044  1
2015 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. Advanced Materials (Deerfield Beach, Fla.). PMID 26033176 DOI: 10.1002/adma.201500966  1
2015 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. Nature Nanotechnology. 10: 522-7. PMID 26005998 DOI: 10.1038/nnano.2015.97  1
2015 Bernardi M, Vigil-Fowler D, Ong CS, Neaton JB, Louie SG. Ab initio study of hot electrons in GaAs. Proceedings of the National Academy of Sciences of the United States of America. 112: 5291-6. PMID 25870287 DOI: 10.1073/pnas.1419446112  1
2015 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, ... ... Neaton JB, et al. Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 519: 303-8. PMID 25762144 DOI: 10.1038/nature14327  1
2015 Egger DA, Liu ZF, Neaton JB, Kronik L. Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory. Nano Letters. 15: 2448-55. PMID 25741626 DOI: 10.1021/nl504863r  1
2015 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. Chemical Communications (Cambridge, England). 51: 2867-70. PMID 25582626 DOI: 10.1039/c4cc08111k  1
2015 Refaely-Abramson S, Jain M, Sharifzadeh S, Neaton JB, Kronik L. Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.081204  1
2015 Schoop LM, Xie LS, Chen R, Gibson QD, Lapidus SH, Kimchi I, Hirschberger M, Haldolaarachchige N, Ali MN, Belvin CA, Liang T, Neaton JB, Ong NP, Vishwanath A, Cava RJ. Dirac metal to topological metal transition at a structural phase change in Au2 Pb and prediction of Z2 topology for the superconductor Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.214517  1
2015 Vlaisavljevich B, Odoh SO, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. CO2 induced phase transitions in diamine-appended metal-organic frameworks Chemical Science. 6: 5177-5185. DOI: 10.1039/c5sc01828e  1
2015 Witte J, Goldey M, Neaton JB, Head-Gordon M. Beyond energies: Geometries of nonbonded molecular complexes as metrics for assessing electronic structure approaches Journal of Chemical Theory and Computation. 11: 1481-1492. DOI: 10.1021/ct501050s  1
2015 Lee K, Howe JD, Lin LC, Smit B, Neaton JB. Small-molecule adsorption in open-site metal-organic frameworks: A systematic density functional theory study for rational design Chemistry of Materials. 27: 668-678. DOI: 10.1021/cm502760q  1
2015 Maier S, Stass I, Feng X, Sisto A, Zayak A, Neaton JB, Salmeron M. Dehydrogenation of ammonia on Ru(0001) by electronic excitations Journal of Physical Chemistry C. 119: 10520-10525. DOI: 10.1021/acs.jpcc.5b03054  1
2015 Liu F, Lin L, Vigil-Fowler D, Lischner J, Kemper AF, Sharifzadeh S, da Jornada FH, Deslippe J, Yang C, Neaton JB, Louie SG. Numerical integration for ab initio many-electron self energy calculations within the GW approximation Journal of Computational Physics. 286: 1-13. DOI: 10.1016/j.jcp.2015.01.023  1
2015 Zhou L, Yan Q, Shinde A, Guevarra D, Newhouse PF, Becerra-Stasiewicz N, Chatman SM, Haber JA, Neaton JB, Gregoire JM. High Throughput Discovery of Solar Fuels Photoanodes in the CuO-V2O5 System Advanced Energy Materials. 5. DOI: 10.1002/aenm.201500968  1
2015 Yan Q, Li G, Newhouse PF, Yu J, Persson KA, Gregoire JM, Neaton JB. Mn2V2O7: An earth abundant light absorber for solar water splitting Advanced Energy Materials. 5. DOI: 10.1002/aenm.201401840  1
2015 Sharifzadeh S, Wong CY, Wu H, Cotts BL, Kronik L, Ginsberg NS, Neaton JB. Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene Advanced Functional Materials. 25: 2038-2046. DOI: 10.1002/adfm.201403005  1
2014 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. Journal of Chemical Theory and Computation. 10: 1477-88. PMID 26580364 DOI: 10.1021/ct500094w  0.52
2014 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. The Journal of Physical Chemistry Letters. 5: 2734-41. PMID 26277972 DOI: 10.1021/jz5010939  1
2014 Rivest JB, Li G, Sharp ID, Neaton JB, Milliron DJ. Phosphonic Acid Adsorbates Tune the Surface Potential of TiO2 in Gas and Liquid Environments. The Journal of Physical Chemistry Letters. 5: 2450-4. PMID 26277814 DOI: 10.1021/jz501050f  0.6
2014 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. The Journal of Physical Chemistry Letters. 5: 3222-6. PMID 26276336 DOI: 10.1021/jz5016394  0.48
2014 Poloni R, Lee K, Berger RF, Smit B, Neaton JB. Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites. The Journal of Physical Chemistry Letters. 5: 861-5. PMID 26274079 DOI: 10.1021/jz500202x  0.52
2014 Neaton JB. Single-molecule junctions: thermoelectricity at the gate. Nature Nanotechnology. 9: 876-7. PMID 25370426 DOI: 10.1038/nnano.2014.256  1
2014 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. The Journal of Chemical Physics. 141: 131104. PMID 25296777 DOI: 10.1063/1.4897448  1
2014 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. 8: 10528-36. PMID 25211028 DOI: 10.1021/nn503972v  1
2014 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 Letters. 14: 5097-103. PMID 25120033 DOI: 10.1021/nl501793a  1
2014 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 Letters. 14: 5365-70. PMID 25111197 DOI: 10.1021/nl5025062  1
2014 Kim T, Liu ZF, Lee C, Neaton JB, Venkataraman L. Charge transport and rectification in molecular junctions formed with carbon-based electrodes. Proceedings of the National Academy of Sciences of the United States of America. 111: 10928-32. PMID 25024198 DOI: 10.1073/pnas.1406926111  1
2014 Bernardi M, Vigil-Fowler D, Lischner J, Neaton JB, Louie SG. ab initio study of hot carriers in the first picosecond after sunlight absorption in silicon. Physical Review Letters. 112: 257402. PMID 25014830 DOI: 10.1103/PhysRevLett.112.257402  1
2014 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, et al. Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations. Journal of the American Chemical Society. 136: 10752-61. PMID 24999916 DOI: 10.1021/ja505318p  1
2014 Egger DA, Weissman S, Refaely-Abramson S, Sharifzadeh S, Dauth M, Baer R, Kümmel S, Neaton JB, Zojer E, Kronik L. Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional. Journal of Chemical Theory and Computation. 10: 1934-1952. PMID 24839410 DOI: 10.1021/ct400956h  1
2014 Witte J, Neaton JB, Head-Gordon M. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex. The Journal of Chemical Physics. 140: 104707. PMID 24628196 DOI: 10.1063/1.4867698  1
2014 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 Letters. 14: 1400-4. PMID 24490721 DOI: 10.1021/nl404459q  1
2014 Li Y, Doak P, Kronik L, Neaton JB, Natelson D. Voltage tuning of vibrational mode energies in single-molecule junctions. Proceedings of the National Academy of Sciences of the United States of America. 111: 1282-7. PMID 24474749 DOI: 10.1073/pnas.1320210111  1
2014 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 Letters. 14: 794-8. PMID 24446585 DOI: 10.1021/nl404143v  1
2014 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, et al. Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. Journal of the American Chemical Society. 136: 698-704. PMID 24313689 DOI: 10.1021/ja4102979  1
2014 Hwang C, Kim DY, Siegel DA, Chan KT, Noffsinger J, Fedorov AV, Cohen ML, Johansson B, Neaton JB, Lanzara A. Ytterbium-driven strong enhancement of electron-phonon coupling in graphene Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.115417  1
2014 Lischner J, Sharifzadeh S, Deslippe J, Neaton JB, Louie SG. Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.115130  1
2014 Adelstein N, Neaton JB, Asta M, De Jonghe LC. Density functional theory based calculation of small-polaron mobility in hematite Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.245115  1
2014 Bao W, McLeod AS, Cabrini S, Neaton JB, Schuck PJ. Elucidating heterogeneity in nanoplasmonic structures using nonlinear photon localization microscopy Journal of Optics (United Kingdom). 16. DOI: 10.1088/2040-8978/16/11/114014  1
2014 Berger RF, Broberg DP, Neaton JB. Tuning the electronic structure of SrTiO3/SrFeO3-x superlattices via composition and vacancy control Apl Materials. 2. DOI: 10.1063/1.4869955  1
2014 Queen WL, Hudson MR, Bloch ED, Mason JA, Gonzalez MI, Lee JS, Gygi D, Howe JD, Lee K, Darwish TA, James M, Peterson VK, Teat SJ, Smit B, Neaton JB, et al. Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn) Chemical Science. 5: 4569-4581. DOI: 10.1039/c4sc02064b  1
2014 Rivest JB, Li G, Sharp ID, Neaton JB, Milliron DJ. Phosphonic acid adsorbates tune the surface potential of TiO2 in gas and liquid environments Journal of Physical Chemistry Letters. 5: 2450-2454. DOI: 10.1021/jz501050f  1
2014 Poloni R, Lee K, Berger RF, Smit B, Neaton JB. Understanding trends in CO2 adsorption in metal-organic frameworks with open-metal sites Journal of Physical Chemistry Letters. 5: 861-865. DOI: 10.1021/jz500202x  1
2014 Kim J, Lin LC, Lee K, Neaton JB, Smit B. Efficient determination of accurate force fields for porous materials using ab initio total energy calculations Journal of Physical Chemistry C. 118: 2693-2701. DOI: 10.1021/jp412368m  1
2014 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 Journal of Chemical Theory and Computation. 10: 1477-1488. DOI: 10.1021/ct500094w  1
2014 Chang WB, Mai CK, Kotiuga M, Neaton JB, Bazan GC, Segalman RA. Controlling the thermoelectric properties of thiophene-derived single-molecule junctions Chemistry of Materials. 26: 7229-7235. DOI: 10.1021/cm504254n  1
2013 Yu M, Doak P, Tamblyn I, Neaton JB. Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces. The Journal of Physical Chemistry Letters. 4: 1701-6. PMID 26282981 DOI: 10.1021/jz400601t  1
2013 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. Physical Review Letters. 111: 265701. PMID 24483804 DOI: 10.1103/PhysRevLett.111.265701  0.6
2013 Batra A, Darancet P, Chen Q, Meisner JS, Widawsky JR, Neaton JB, Nuckolls C, Venkataraman L. Tuning rectification in single-molecular diodes. Nano Letters. 13: 6233-7. PMID 24274757 DOI: 10.1021/nl403698m  1
2013 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. 7: 10747-51. PMID 24237264 DOI: 10.1021/nn403836d  1
2013 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. Journal of the American Chemical Society. 135: 18183-90. PMID 24224556 DOI: 10.1021/ja408972f  1
2013 Haranczyk M, Lin LC, Lee K, Martin RL, Neaton JB, Smit B. Methane storage capabilities of diamond analogues. Physical Chemistry Chemical Physics : Pccp. 15: 20937-42. PMID 24202112 DOI: 10.1039/c3cp53814a  1
2013 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. Journal of the American Chemical Society. 135: 7402-5. PMID 23627764 DOI: 10.1021/ja4004766  1
2013 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 Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.265701  1
2013 Refaely-Abramson S, Sharifzadeh S, Jain M, Baer R, Neaton JB, Kronik L. Gap renormalization of molecular crystals from density-functional theory Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.081204  1
2013 Lee CH, Podraza NJ, Zhu Y, Berger RF, Shen S, Sestak M, Collins RW, Kourkoutis LF, Mundy JA, Wang H, Mao Q, Xi X, Brillson LJ, Neaton JB, Muller DA, et al. Effect of reduced dimensionality on the optical band gap of SrTiO 3 Applied Physics Letters. 102. DOI: 10.1063/1.4798241  1
2013 Sharifzadeh S, Darancet P, Kronik L, Neaton JB. Low-energy charge-transfer excitons in organic solids from first-principles: The case of pentacene Journal of Physical Chemistry Letters. 4: 2197-2201. DOI: 10.1021/jz401069f  1
2013 Ugeda MM, Yu M, Bradley AJ, Doak P, Liu W, Moore GF, Sharp ID, Tilley TD, Neaton JB, Crommie MF. Adsorption and stability of π-bonded ethylene on GaP(110) Journal of Physical Chemistry C. 117: 26091-26096. DOI: 10.1021/jp408539x  1
2012 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. The Journal of Physical Chemistry Letters. 3: 1357-62. PMID 26286783 DOI: 10.1021/jz300374d  1
2012 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. Physical Review Letters. 109: 226405. PMID 23368141 DOI: 10.1103/PhysRevLett.109.226405  1
2012 Darancet P, Widawsky JR, Choi HJ, Venkataraman L, Neaton JB. Quantitative current-voltage characteristics in molecular junctions from first principles. Nano Letters. 12: 6250-4. PMID 23167709 DOI: 10.1021/nl3033137  1
2012 Poloni R, Smit B, Neaton JB. CO2 capture by metal-organic frameworks with van der Waals density functionals. The Journal of Physical Chemistry. A. 116: 4957-64. PMID 22519821 DOI: 10.1021/jp302190v  1
2012 Poloni R, Smit B, Neaton JB. Ligand-assisted enhancement of CO2 capture in metal-organic frameworks. Journal of the American Chemical Society. 134: 6714-9. PMID 22463719 DOI: 10.1021/ja2118943  1
2012 Yang S, Prendergast D, Neaton JB. Tuning semiconductor band edge energies for solar photocatalysis via surface ligand passivation. Nano Letters. 12: 383-8. PMID 22192078 DOI: 10.1021/nl203669k  1
2012 Widawsky JR, Darancet P, Neaton JB, Venkataraman L. Simultaneous determination of conductance and thermopower of single molecule junctions. Nano Letters. 12: 354-8. PMID 22128800 DOI: 10.1021/nl203634m  1
2012 Berger RF, Neaton JB. Computational design of low-band-gap double perovskites Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.165211  1
2012 Sharifzadeh S, Biller A, Kronik L, Neaton JB. Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.125307  1
2012 Li G, Tamblyn I, Cooper VR, Gao HJ, Neaton JB. Molecular adsorption on metal surfaces with van der Waals density functionals Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.121409  1
2012 Grünwald M, Zayak A, Neaton JB, Geissler PL, Rabani E. Transferable pair potentials for CdS and ZnS crystals Journal of Chemical Physics. 136. DOI: 10.1063/1.4729468  1
2012 Adelstein N, Neaton JB, Asta M, De Jonghe LC. First-principles studies of proton-Ba interactions in doped LaPO 4 Journal of Materials Chemistry. 22: 3758-3763. DOI: 10.1039/c2jm16214h  1
2011 Berger RF, Fennie CJ, Neaton JB. Band gap and edge engineering via ferroic distortion and anisotropic strain: the case of SrTiO(3). Physical Review Letters. 107: 146804. PMID 22107228 DOI: 10.1103/PhysRevLett.107.146804  1
2011 Biller A, Tamblyn I, Neaton JB, Kronik L. Electronic level alignment at a metal-molecule interface from a short-range hybrid functional. The Journal of Chemical Physics. 135: 164706. PMID 22047262 DOI: 10.1063/1.3655357  1
2011 Yee SK, Sun J, Darancet P, Tilley TD, Majumdar A, Neaton JB, Segalman RA. Inverse rectification in donor-acceptor molecular heterojunctions. Acs Nano. 5: 9256-63. PMID 22010940 DOI: 10.1021/nn203520v  1
2011 Fatemi V, Kamenetska M, Neaton JB, Venkataraman L. Environmental control of single-molecule junction transport. Nano Letters. 11: 1988-92. PMID 21500833 DOI: 10.1021/nl200324e  1
2011 Zayak AT, Hu YS, Choo H, Bokor J, Cabrini S, Schuck PJ, Neaton JB. Chemical Raman enhancement of organic adsorbates on metal surfaces. Physical Review Letters. 106: 083003. PMID 21405569 DOI: 10.1103/PhysRevLett.106.083003  1
2011 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. Physical Review Letters. 106: 037402. PMID 21405296 DOI: 10.1103/PhysRevLett.106.037402  1
2011 Quek SY, Choi HJ, Louie SG, Neaton JB. Thermopower of amine-gold-linked aromatic molecular junctions from first principles. Acs Nano. 5: 551-7. PMID 21171633 DOI: 10.1021/nn102604g  1
2011 Tamblyn I, Darancet P, Quek SY, Bonev SA, Neaton JB. Electronic energy level alignment at metal-molecule interfaces with a GW approach Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.201402  1
2011 Mason DJ, Prendergast D, Neaton JB, Heller EJ. Algorithm for efficient elastic transport calculations for arbitrary device geometries Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.155401  1
2011 Adelstein N, Mun BS, Ray HL, Ross PN, Neaton JB, De Jonghe LC. Structure and electronic properties of cerium orthophosphate: Theory and experiment Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.205104  1
2011 Bhattacharjee J, Neaton JB. Interfacing carbon nanotubes of arbitrary chiralities into linear heterojunctions Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.165432  1
2011 Yang S, Prendergast D, Neaton JB. Nonlinear variations in the electronic structure of II-VI and III-V wurtzite semiconductors with biaxial strain Applied Physics Letters. 98. DOI: 10.1063/1.3578193  1
2011 Isaacs EB, Sharifzadeh S, Ma B, Neaton JB. Relating trends in first-principles electronic structure and open-circuit voltage in organic photovoltaics Journal of Physical Chemistry Letters. 2: 2531-2537. DOI: 10.1021/jz201148k  1
2011 Hin C, Lépinoux J, Neaton JB, Dresselhaus M. From the interface energy to the solubility limit of aluminium in nickel from first-principles and Kinetic Monte Carlo calculations Materials Science and Engineering B: Solid-State Materials For Advanced Technology. 176: 767-771. DOI: 10.1016/j.mseb.2011.02.023  1
2011 Sisto A, Ruan X, Fisher TS, Neaton JB. Predicting the properties of nanostructured metamaterials: Vertically aligned single-walled carbon nanotube arrays Asme 2011 International Mechanical Engineering Congress and Exposition, Imece 2011. 10: 345-349.  1
2010 Yang S, Prendergast D, Neaton JB. Strain-induced band gap modification in coherent core/shell nanostructures. Nano Letters. 10: 3156-62. PMID 20698631 DOI: 10.1021/nl101999p  1
2010 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 Letters. 10: 2470-4. PMID 20578690 DOI: 10.1021/nl100817h  1
2010 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. Journal of the American Chemical Society. 132: 6817-21. PMID 20423080 DOI: 10.1021/ja1015348  1
2010 Kanai Y, Neaton JB, Grossman JC. Theory and simulation of nanostructured materials for photovoltaic applications Computing in Science and Engineering. 12: 18-27. DOI: 10.1109/MCSE.2010.50  1
2010 McLeod AS, Schuck PJ, Neaton JB. Finite time domain studies of plasmonic nano-structures across wide frequency ranges Optics Infobase Conference Papers.  1
2009 Quek SY, Choi HJ, Louie SG, Neaton JB. Length dependence of conductance in aromatic single-molecule junctions. Nano Letters. 9: 3949-53. PMID 19751067 DOI: 10.1021/nl9021336  1
2009 Phoa K, Neaton JB, Subramanian V. First-principles studies of the dynamics of [2]rotaxane molecular switches. Nano Letters. 9: 3225-9. PMID 19705804 DOI: 10.1021/nl901478a  1
2009 Wu Z, Neaton JB, Grossman JC. Charge separation via strain in silicon nanowires. Nano Letters. 9: 2418-22. PMID 19462970 DOI: 10.1021/nl9010854  1
2009 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. Nature Nanotechnology. 4: 230-4. PMID 19350032 DOI: 10.1038/nnano.2009.10  1
2009 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 Letters. 9: 1544-8. PMID 19278212 DOI: 10.1021/nl803639h  0.6
2009 Hin C, Wirth BD, Neaton JB. Formation of Y2 O3 nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.134118  1
2009 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 Letters. 9: 1544-1548. DOI: 10.1021/nl803639h  1
2009 Doak P, Tamblyn I, Darancet PT, Prendergast D, Segalman RA, Tilley TD, Neaton JB. First-principles studies of single-molecule photovoltaics Acs National Meeting Book of Abstracts.  1
2008 Jasti R, Bhattacharjee J, Neaton JB, Bertozzi CR. Synthesis, characterization, and theory of [9]-, [12]-, and [18]cycloparaphenylene: carbon nanohoop structures. Journal of the American Chemical Society. 130: 17646-7. PMID 19055403 DOI: 10.1021/ja807126u  1
2008 Sau JD, Neaton JB, Choi HJ, Louie SG, Cohen ML. Electronic energy levels of weakly coupled nanostructures: C60-metal interfaces. Physical Review Letters. 101: 026804. PMID 18764213 DOI: 10.1103/PhysRevLett.101.026804  1
2008 Khoo KH, Neaton JB, Son YW, Cohen ML, Louie SG. Negative differential resistance in carbon atomic wire-carbon nanotube junctions. Nano Letters. 8: 2900-5. PMID 18710297 DOI: 10.1021/nl8017143  1
2008 Wu Z, Neaton JB, Grossman JC. Quantum confinement and electronic properties of tapered silicon nanowires. Physical Review Letters. 100: 246804. PMID 18643610 DOI: 10.1103/PhysRevLett.100.246804  1
2008 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 : the Acs Journal of Surfaces and Colloids. 24: 2219-23. PMID 18225934 DOI: 10.1021/la703147q  1
2008 Chan KT, Neaton JB, Cohen ML. First-principles study of metal adatom adsorption on graphene Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.235430  1
2008 Zayak AT, Huang X, Neaton JB, Rabe KM. Manipulating magnetic properties of SrRuO3 and CaRuO3 with epitaxial and uniaxial strains Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.214410  1
2008 Khoo KH, Neaton JB, Choi HJ, Louie SG. Contact dependence of the conductance of H2 molecular junctions from first principles Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.115326  1
2007 Quek SY, Venkataraman L, Choi HJ, Louie SG, Hybertsen MS, Neaton JB. Amine-gold linked single-molecule circuits: experiment and theory. Nano Letters. 7: 3477-82. PMID 17900162 DOI: 10.1021/nl072058i  1
2007 Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, Louie SG. Negative differential resistance in transport through organic molecules on silicon. Physical Review Letters. 98: 066807. PMID 17358971 DOI: 10.1103/PhysRevLett.98.066807  1
2007 Kong L, Chelikowsky JR, Neaton JB, Louie SG. Real-space pseudopotential calculations of spin-dependent electron transport in magnetic molecular junctions Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.235422  1
2006 Neaton JB, Hybertsen MS, Louie SG. Renormalization of molecular electronic levels at metal-molecule interfaces Physical Review Letters. 97. DOI: 10.1103/PhysRevLett.97.216405  1
2006 Zayak AT, Huang X, Neaton JB, Rabe KM. Structural, electronic, and magnetic properties of SrRu O3 under epitaxial strain Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.094104  1
2006 Tian W, Jiang JC, Pan XQ, Haeni JH, Li YL, Chen LQ, Schlom DG, Neaton JB, Rabe KM, Jia QX. Structural evidence for enhanced polarization in a commensurate short-period BaTiO 3/SrTiO 3 superlattice Applied Physics Letters. 89. DOI: 10.1063/1.2335367  1
2006 Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, Louie SG. First-principles studies of the electronic structure of cyclopentene on Si(001): Density functional theory and GW calculations Physica Status Solidi (B) Basic Research. 243: 2048-2053. DOI: 10.1002/pssb.200666819  1
2005 Ribeiro FJ, Neaton JB, Louie SG, Cohen ML. Mechanism for bias-assisted indium mass transport on carbon nanotube surfaces Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/PhysRevB.72.075302  1
2005 Johnston K, Huang X, Neaton JB, Rabe KM. First-principles study of symmetry lowering and polarization in BaTiO 3/SrTiO 3 superlattices with in-plane expansion Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.100103  1
2005 Antons A, Neaton JB, Rabe KM, Vanderbilt D. Tunability of the dielectric response of epitaxially strained SrTiO 3 from first principles Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.024102  1
2005 Neaton JB, Ederer C, Waghmare UV, Spaldin NA, Rabe KM. First-principles study of spontaneous polarization in multiferroic BiFeO 3 Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.014113  1
2005 Posadas A, Yau JB, Ahn CH, Han J, Gariglio S, Johnston K, Rabe KM, Neaton JB. Epitaxial growth of multiferroic YMnO 3 on GaN Applied Physics Letters. 87: 1-3. DOI: 10.1063/1.2120903  1
2005 Neaton JB, Khoo KH, Spataru CD, Louie SG. Electron transport and optical properties of carbon nanostructures from first principles Computer Physics Communications. 169: 1-8. DOI: 10.1016/j.cpc.2005.03.003  1
2004 Ghosh S, Neaton JB, Antons AH, Cohen MH, Leath PL. First-principles description of phonons in Ni50Pt50 disordered alloys: The role of relaxation Physical Review B - Condensed Matter and Materials Physics. 70: 024206-1-024206-6. DOI: 10.1103/PhysRevB.70.024206  1
2004 Diéguez O, Tinte S, Antons A, Bungaro C, Neaton JB, Rabe KM, Vanderbilt D. Ab initio study of the phase diagram of epitaxial BaTiO3 Physical Review B - Condensed Matter and Materials Physics. 69: 212101-1-212101-4. DOI: 10.1103/PhysRevB.69.212101  1
2003 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 (New York, N.Y.). 299: 1719-22. PMID 12637741 DOI: 10.1126/science.1080615  1
2003 Cohen MH, Neaton JB, He L, Vanderbilt D. Extrinsic models for the dielectric response of CaCu3Ti 4O12 Journal of Applied Physics. 94: 3299-3306. DOI: 10.1063/1.1595708  1
2003 Neaton JB, Rabe KM. Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices Applied Physics Letters. 82: 1586-1588. DOI: 10.1063/1.1559651  1
2003 Bergara A, Neaton JB, Ashcroft NW. Ferromagnetic instabilities in atomically thin lithium and sodium wires International Journal of Quantum Chemistry. 91: 239-244. DOI: 10.1002/qua.10414  1
2003 Nagao K, Neaton JB, Ashcroft NW. First-principles study of adhesion at Cu/SiO2 interfaces Physical Review B - Condensed Matter and Materials Physics. 68: 1254031-1254038.  1
2003 He L, Neaton JB, Vanderbilt D, Cohen MH. Lattice dielectric response of CdCu3Ti4O12 and CaCu3Ti4O12 from first principles Physical Review B - Condensed Matter and Materials Physics. 67: 121031-121034.  1
2002 Neaton JB, Ashcroft NW. Low-energy linear structures in dense oxygen: implications for the epsilon phase. Physical Review Letters. 88: 205503. PMID 12005576 DOI: 10.1103/PhysRevLett.88.205503  1
2002 Cohen MH, Íñiguez J, Neaton JB. Pressure amorphization through displacive disorder European Physical Journal E. 9: 239-243. DOI: 10.1140/epje/i2002-10072-6  1
2002 Cohen MH, Íiguez J, Neaton JB. Flat branches and pressure amorphization Journal of Non-Crystalline Solids. 307: 602-612. DOI: 10.1016/S0022-3093(02)01511-9  1
2002 He L, Neaton JB, Cohen MH, Vanderbilt D. First-principles study of the structure and lattice dielectric response of CaCu3Ti4O12 Physical Review B - Condensed Matter and Materials Physics. 65: 2141121-21411211.  1
2002 Neaton JB, Ashcroft NW. Low-energy linear structures in dense oxygen: Implications for the ε phase Physical Review Letters. 88: 2055031-2055034.  1
2002 Neaton JB, Hsueh CL, Rabe KM. Enhanced polarization in strained BaTiO3 from first principles Materials Research Society Symposium - Proceedings. 718: 311-316.  1
2001 Neaton JB, Ashcroft NW. On the constitution of sodium at higher densities. Physical Review Letters. 86: 2830-3. PMID 11290050 DOI: 10.1103/PhysRevLett.86.2830  1
2000 Neaton JB, Muller DA, Ashcroft NW. Electronic properties of the Si/SiO2 interface from first principles Physical Review Letters. 85: 1298-301. PMID 10991536 DOI: 10.1103/PhysRevLett.85.1298  1
2000 Bergara A, Neaton JB, Ashcroft NW. Pairing, π-bonding, and the role of nonlocality in a dense lithium monolayer Physical Review B - Condensed Matter and Materials Physics. 62: 8494-8499. DOI: 10.1103/PhysRevB.62.8494  1
1999 Neaton JB, Ashcroft NW. Pairing in dense lithium Nature. 400: 141-144. DOI: 10.1038/22067  1
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