| Year |
Citation |
Score |
| 2023 |
Champagne A, Haber JB, Pokawanvit S, Qiu DY, Biswas S, Atwater HA, da Jornada FH, Neaton JB. Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe from First Principles. Nano Letters. PMID 37159934 DOI: 10.1021/acs.nanolett.3c00386 |
0.305 |
|
| 2022 |
Filip MR, Qiu DY, Del Ben M, Neaton JB. Screening of Excitons by Organic Cations in Quasi-Two-Dimensional Organic-Inorganic Lead-Halide Perovskites. Nano Letters. 22: 4870-4878. PMID 35679538 DOI: 10.1021/acs.nanolett.2c01306 |
0.716 |
|
| 2021 |
Cochrane KA, Lee JH, Kastl C, Haber JB, Zhang T, Kozhakhmetov A, Robinson JA, Terrones M, Repp J, Neaton JB, Weber-Bargioni A, Schuler B. Spin-dependent vibronic response of a carbon radical ion in two-dimensional WS. Nature Communications. 12: 7287. PMID 34911952 DOI: 10.1038/s41467-021-27585-x |
0.355 |
|
| 2021 |
Aubrey ML, Saldivar Valdes A, Filip MR, Connor BA, Lindquist KP, Neaton JB, Karunadasa HI. Directed assembly of layered perovskite heterostructures as single crystals. Nature. 597: 355-359. PMID 34526708 DOI: 10.1038/s41586-021-03810-x |
0.706 |
|
| 2021 |
Filip MR, Haber JB, Neaton JB. Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond. Physical Review Letters. 127: 067401. PMID 34420331 DOI: 10.1103/PhysRevLett.127.067401 |
0.709 |
|
| 2021 |
Wing D, Ohad G, Haber JB, Filip MR, Gant SE, Neaton JB, Kronik L. Band gaps of crystalline solids from Wannier-localization-based optimal tuning of a screened range-separated hybrid functional. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34417292 DOI: 10.1073/pnas.2104556118 |
0.725 |
|
| 2021 |
Lindquist KP, Boles MA, Mack SA, Neaton JB, Karunadasa HI. Gold-Cage Perovskites: A Three-Dimensional Au-X Framework Encasing Isolated MX Octahedra (M = In, Sb, Bi; X = Cl, Br, I). Journal of the American Chemical Society. PMID 33945275 DOI: 10.1021/jacs.1c01624 |
0.728 |
|
| 2021 |
Biega RI, Filip MR, Leppert L, Neaton JB. Chemically Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites. The Journal of Physical Chemistry Letters. 2057-2063. PMID 33606534 DOI: 10.1021/acs.jpclett.0c03579 |
0.738 |
|
| 2020 |
Mukherjee S, Jung SW, Weber SF, Xu C, Qian D, Xu X, Biswas PK, Kim TK, Chapon LC, Watson MD, Neaton JB, Cacho C. Fermi-crossing Type-II Dirac fermions and topological surface states in NiTe. Scientific Reports. 10: 12957. PMID 32737391 DOI: 10.1038/S41598-020-69926-8 |
0.352 |
|
| 2020 |
Kim EJ, Siegelman RL, Jiang HZH, Forse AC, Lee JH, Martell JD, Milner PJ, Falkowski JM, Neaton JB, Reimer JA, Weston SC, Long JR. Cooperative carbon capture and steam regeneration with tetraamine-appended metal-organic frameworks. Science (New York, N.Y.). 369: 392-396. PMID 32703872 DOI: 10.1126/Science.Abb3976 |
0.3 |
|
| 2020 |
Umeyama D, Leppert L, Connor B, Manumpil MA, Neaton J, Karunadasa H. Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites. Angewandte Chemie (International Ed. in English). PMID 32649785 DOI: 10.1002/Anie.202005012 |
0.402 |
|
| 2020 |
Smidt TE, Mack SA, Reyes-Lillo SE, Jain A, Neaton JB. An automatically curated first-principles database of ferroelectrics. Scientific Data. 7: 72. PMID 32127531 DOI: 10.1038/S41597-020-0407-9 |
0.757 |
|
| 2020 |
Nair NL, Boulanger M, Laliberté F, Griffin S, Channa S, Legros A, Tabis W, Proust C, Neaton J, Taillefer L, Analytis JG. Signatures of possible surface states in TaAs Physical Review B. 102. DOI: 10.1103/Physrevb.102.075402 |
0.593 |
|
| 2020 |
Brown-Altvater F, Antonius G, Rangel T, Giantomassi M, Draxl C, Gonze X, Louie SG, Neaton JB. Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene Physical Review B. 101. DOI: 10.1103/Physrevb.101.165102 |
0.424 |
|
| 2020 |
Aghajanian M, Schuler B, Cochrane KA, Lee J, Kastl C, Neaton JB, Weber-Bargioni A, Mostofi AA, Lischner J. Resonant and bound states of charged defects in two-dimensional semiconductors Physical Review B. 101. DOI: 10.1103/Physrevb.101.081201 |
0.488 |
|
| 2020 |
Lee J, Jaffe A, Lin Y, Karunadasa HI, Neaton JB. Origins of the Pressure-Induced Phase Transition and Metallization in the Halide Perovskite (CH3NH3)PbI3 Acs Energy Letters. 5: 2174-2181. DOI: 10.1021/Acsenergylett.0C00772 |
0.306 |
|
| 2020 |
Delor M, Slavney AH, Wolf NR, Filip MR, Neaton JB, Karunadasa HI, Ginsberg NS. Carrier Diffusion Lengths Exceeding 1 μm Despite Trap-Limited Transport in Halide Double Perovskites Acs Energy Letters. 5: 1337-1345. DOI: 10.1021/Acsenergylett.0C00414 |
0.688 |
|
| 2020 |
Lin Y, Cheng W, Richter MH, DuChene JS, Peterson EA, Went CM, Balushi ZYA, Jariwala D, Neaton JB, Chen L, Atwater HA. Band Edge Tailoring in Few-layer Two-dimensional Molybdenum Sulfides/Selenides Alloys Journal of Physical Chemistry C. DOI: 10.1021/Acs.Jpcc.0C04719 |
0.326 |
|
| 2020 |
Acharya M, Mack S, Fernandez A, Kim J, Wang H, Eriguchi K, Meyers D, Gopalan V, Neaton J, Martin LW. Searching for New Ferroelectric Materials Using High-Throughput Databases: An Experimental Perspective on BiAlO3 and BiInO3 Chemistry of Materials. 32: 7274-7283. DOI: 10.1021/Acs.Chemmater.0C01770 |
0.724 |
|
| 2020 |
Rangel T, Ben MD, Varsano D, Antonius G, Bruneval F, Jornada FHd, Setten MJv, Orhan OK, O’Regan DD, Canning A, Ferretti A, Marini A, Rignanese G, Deslippe J, Louie SG, ... Neaton JB, et al. Reproducibility in G0W0 calculations for solids Computer Physics Communications. 255: 107242. DOI: 10.1016/J.Cpc.2020.107242 |
0.33 |
|
| 2019 |
Lindquist KP, Mack SA, Slavney AH, Leppert L, Gold-Parker A, Stebbins JF, Salleo A, Toney MF, Neaton JB, Karunadasa HI. Tuning the bandgap of CsAgBiBr through dilute tin alloying. Chemical Science. 10: 10620-10628. PMID 32110348 DOI: 10.1039/C9Sc02581B |
0.749 |
|
| 2019 |
Jaffe A, Mack SA, Lin Y, Mao W, Neaton JB, Karunadasa H. High Compression-Induced Conductivity in a Layered Cu-Br Perovskite. Angewandte Chemie (International Ed. in English). PMID 31883194 DOI: 10.1002/Anie.201912575 |
0.74 |
|
| 2019 |
Mao VY, Milner PJ, Lee JH, Forse AC, Kim E, Siegelman RL, McGuirk CM, Porter-Zasada L, Neaton JB, Reimer JA, Long JR. Cooperative Carbon Dioxide Adsorption in Alcoholamine- and Alkoxyalkylamine-Functionalized Metal-Organic Frameworks. Angewandte Chemie (International Ed. in English). PMID 31880046 DOI: 10.1002/Anie.201915561 |
0.377 |
|
| 2019 |
Park SY, Rabe KM, Neaton JB. Superlattice-induced ferroelectricity in charge-ordered LaSrFeO. Proceedings of the National Academy of Sciences of the United States of America. PMID 31712434 DOI: 10.1073/Pnas.1906513116 |
0.379 |
|
| 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 |
0.359 |
|
| 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 |
0.491 |
|
| 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 |
0.401 |
|
| 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 |
0.313 |
|
| 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 |
0.777 |
|
| 2019 |
Leppert L, Rangel T, Neaton JB. Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent
GW Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.103803 |
0.402 |
|
| 2019 |
Wing D, Haber JB, Noff R, Barker B, Egger DA, Ramasubramaniam A, Louie SG, Neaton JB, Kronik L. Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the
GW
plus Bethe-Salpeter approach Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.064603 |
0.32 |
|
| 2019 |
Weber SF, Griffin SM, Neaton JB. Topological semimetal features in the multiferroic hexagonal manganites Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.064206 |
0.608 |
|
| 2019 |
Latzke DW, Ojeda-Aristizabal C, Griffin SM, Denlinger JD, Neaton JB, Zettl A, Lanzara A. Observation of highly dispersive bands in pure thin film
C60 Physical Review B. 99. DOI: 10.1103/Physrevb.99.045425 |
0.597 |
|
| 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 |
0.354 |
|
| 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 |
0.341 |
|
| 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 |
0.341 |
|
| 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 |
0.407 |
|
| 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 |
0.328 |
|
| 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 |
0.312 |
|
| 2018 |
Slavney AH, Leppert L, Saldivar Valdes A, Bartesaghi D, Savenije TJ, Neaton JB, Karunadasa H. Small-Bandgap Halide Double Perovskites. Angewandte Chemie (International Ed. in English). PMID 30088309 DOI: 10.1002/Anie.201807421 |
0.391 |
|
| 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 |
0.311 |
|
| 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 |
0.373 |
|
| 2018 |
Park M, Neukirch AJ, Reyes-Lillo SE, Lai M, Ellis SR, Dietze D, Neaton JB, Yang P, Tretiak S, Mathies RA. Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite. Nature Communications. 9: 2525. PMID 29955070 DOI: 10.1038/S41467-018-04946-7 |
0.36 |
|
| 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 |
0.343 |
|
| 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 |
0.35 |
|
| 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 |
0.398 |
|
| 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 |
0.72 |
|
| 2018 |
Connor BA, Leppert L, Smith MD, Neaton JB, Karunadasa HI. Layered Halide Double Perovskites: Dimensional Reduction of CsAgBiBr. Journal of the American Chemical Society. PMID 29575889 DOI: 10.1021/Jacs.8B01543 |
0.369 |
|
| 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 |
0.359 |
|
| 2018 |
Hochberg Y, Kahn Y, Lisanti M, Zurek KM, Grushin AG, Ilan R, Griffin SM, Liu Z, Weber SF, Neaton JB. Detection of sub-MeV dark matter with three-dimensional Dirac materials Physical Review D. 97. DOI: 10.1103/Physrevd.97.015004 |
0.602 |
|
| 2018 |
Kealhofer R, Jang S, Griffin SM, John C, Benavides KA, Doyle S, Helm T, Moll PJW, Neaton JB, Chan JY, Denlinger JD, Analytis JG. Observation of a two-dimensional Fermi surface and Dirac dispersion in
YbMnSb2 Physical Review B. 97. DOI: 10.1103/Physrevb.97.045109 |
0.628 |
|
| 2018 |
Nair NL, Dumitrescu PT, Channa S, Griffin SM, Neaton JB, Potter AC, Analytis JG. Thermodynamic signature of Dirac electrons across a possible topological transition in
ZrTe5 Physical Review B. 97. DOI: 10.1103/Physrevb.97.041111 |
0.608 |
|
| 2018 |
Witte J, Neaton JB, Head-Gordon M. Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions Molecular Physics. 117: 1298-1305. DOI: 10.1080/00268976.2018.1542164 |
0.368 |
|
| 2018 |
Garfield DJ, Borys NJ, Hamed SM, Torquato NA, Tajon CA, Tian B, Shevitski B, Barnard ES, Suh YD, Aloni S, Neaton JB, Chan EM, Cohen BE, Schuck PJ. Enrichment of molecular antenna triplets amplifies upconverting nanoparticle emission Nature Photonics. 12: 402-407. DOI: 10.1038/S41566-018-0156-X |
0.343 |
|
| 2018 |
Zhou L, Shinde A, Suram SK, Stein HS, Bauers SR, Zakutayev A, DuChene JS, Liu G, Peterson EA, Neaton JB, Gregoire JM. Bi-Containing n-FeWO4 Thin Films Provide the Largest Photovoltage and Highest Stability for a Sub-2 eV Band Gap Photoanode Acs Energy Letters. 3: 2769-2774. DOI: 10.1021/Acsenergylett.8B01514 |
0.369 |
|
| 2018 |
Cooper JK, Reyes-Lillo SE, Hess LH, Jiang C, Neaton JB, Sharp ID. Physical Origins of the Transient Absorption Spectra and Dynamics in Thin-Film Semiconductors: The Case of BiVO4 The Journal of Physical Chemistry C. 122: 20642-20652. DOI: 10.1021/Acs.Jpcc.8B06645 |
0.34 |
|
| 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 |
0.355 |
|
| 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 |
0.38 |
|
| 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 |
0.358 |
|
| 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 |
0.367 |
|
| 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 |
0.334 |
|
| 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 |
0.356 |
|
| 2017 |
Witte J, Neaton JB, Head-Gordon M. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C. The Journal of Chemical Physics. 146: 234105. PMID 28641421 DOI: 10.1063/1.4986962 |
0.336 |
|
| 2017 |
Park M, Kornienko N, Reyes-Lillo SE, Lai M, Neaton JB, Yang P, Mathies RA. Critical Role of Methylammonium Librational Motion in Methylammonium Lead Iodide (CH3NH3PbI3) Perovskite Photochemistry. Nano Letters. PMID 28562052 DOI: 10.1021/Acs.Nanolett.7B00919 |
0.328 |
|
| 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 |
0.412 |
|
| 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 |
0.382 |
|
| 2017 |
Witte J, Mardirossian N, Neaton JB, Head-Gordon M. Assessing DFT-D3 damping functions across widely-used density functionals: can we do better? Journal of Chemical Theory and Computation. PMID 28394597 DOI: 10.1021/Acs.Jctc.7B00176 |
0.319 |
|
| 2017 |
Slavney AH, Leppert L, Bartesaghi D, Gold-Parker A, Toney MF, Savenije TJ, Neaton JB, Karunadasa HI. Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double Perovskite for Visible-Light Absorption. Journal of the American Chemical Society. PMID 28353345 DOI: 10.1021/Jacs.7B01629 |
0.38 |
|
| 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 |
0.715 |
|
| 2017 |
Griffin SM, Neaton JB. Prediction of a new class of half-metallic ferromagnets from first principles Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.044401 |
0.626 |
|
| 2017 |
Weber SF, Chen R, Yan Q, Neaton JB. Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations Physical Review B. 96. DOI: 10.1103/Physrevb.96.235145 |
0.67 |
|
| 2017 |
Zelovich T, Hansen T, Liu Z, Neaton JB, Kronik L, Hod O. Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems The Journal of Chemical Physics. 146: 092331. DOI: 10.1063/1.4976731 |
0.355 |
|
| 2017 |
Liu Z, Egger DA, Refaely-Abramson S, Kronik L, Neaton JB. Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional The Journal of Chemical Physics. 146: 092326. DOI: 10.1063/1.4975321 |
0.454 |
|
| 2017 |
Chen R, Po HC, Neaton JB, Vishwanath A. Topological materials discovery using electron filling constraints Nature Physics. 14: 55-61. DOI: 10.1038/Nphys4277 |
0.329 |
|
| 2017 |
Shinde A, Suram SK, Yan Q, Zhou L, Singh AK, Yu J, Persson KA, Neaton JB, Gregoire JM. Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments Acs Energy Letters. 2: 2307-2312. DOI: 10.1021/Acsenergylett.7B00607 |
0.707 |
|
| 2017 |
Drisdell WS, Leppert L, Sutter-Fella CM, Liang Y, Li Y, Ngo QP, Wan LF, Gul S, Kroll T, Sokaras D, Javey A, Yano J, Neaton JB, Toma FM, Prendergast D, et al. Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations Acs Energy Letters. 2: 1183-1189. DOI: 10.1021/Acsenergylett.7B00182 |
0.401 |
|
| 2017 |
Liu Z, Neaton JB. Voltage Dependence of Molecule–Electrode Coupling in Biased Molecular Junctions The Journal of Physical Chemistry C. 121: 21136-21144. DOI: 10.1021/Acs.Jpcc.7B05567 |
0.373 |
|
| 2017 |
Newhouse PF, Reyes-Lillo SE, Li G, Zhou L, Shinde A, Guevarra D, Suram SK, Soedarmadji E, Richter MH, Qu X, Persson K, Neaton JB, Gregoire JM. Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode Chemistry of Materials. 29: 10027-10036. DOI: 10.1021/Acs.Chemmater.7B03591 |
0.393 |
|
| 2017 |
Gao R, Reyes-Lillo SE, Xu R, Dasgupta A, Dong Y, Dedon LR, Kim J, Saremi S, Chen Z, Serrao CR, Zhou H, Neaton JB, Martin LW. Ferroelectricity in Pb1+δZrO3 Thin Films Chemistry of Materials. 29: 6544-6551. DOI: 10.1021/Acs.Chemmater.7B02506 |
0.314 |
|
| 2017 |
Mathew K, Montoya JH, Faghaninia A, Dwarakanath S, Aykol M, Tang H, Chu I, Smidt T, Bocklund B, Horton M, Dagdelen J, Wood B, Liu Z, Neaton J, Ong SP, et al. Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows Computational Materials Science. 139: 140-152. DOI: 10.1016/J.Commatsci.2017.07.030 |
0.348 |
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| 2016 |
Witte J, Neaton JB, Head-Gordon M. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory. The Journal of Chemical Physics. 144: 194306. PMID 27208948 DOI: 10.1063/1.4949536 |
0.336 |
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| 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 |
0.37 |
|
| 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 |
0.408 |
|
| 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 |
0.389 |
|
| 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 |
0.404 |
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| 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 |
0.66 |
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| 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 |
0.339 |
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| 2016 |
Reyes-Lillo SE, Rangel T, Bruneval F, Neaton JB. Effects of quantum confinement on excited state properties of SrTiO 3 from ab initio many-body perturbation theory Physical Review B. 94: 41107. DOI: 10.1103/Physrevb.94.041107 |
0.355 |
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| 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 |
0.407 |
|
| 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 |
0.412 |
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| 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 |
0.401 |
|
| 2016 |
Ma J, Liu Z, Neaton JB, Wang L. The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method Applied Physics Letters. 108: 262104. DOI: 10.1063/1.4955128 |
0.425 |
|
| 2016 |
Shinde A, Li G, Zhou L, Guevarra D, Suram SK, Toma FM, Yan Q, Haber JA, Neaton JB, Gregoire JM. The role of the CeO2/BiVO4 interface in optimized Fe–Ce oxide coatings for solar fuels photoanodes Journal of Materials Chemistry A. 4: 14356-14363. DOI: 10.1039/C6Ta04746G |
0.641 |
|
| 2016 |
Newhouse PF, Boyd DA, Shinde A, Guevarra D, Zhou L, Soedarmadji E, Li G, Neaton JB, Gregoire JM. Solar fuel photoanodes prepared by inkjet printing of copper vanadates Journal of Materials Chemistry A. 4: 7483-7494. DOI: 10.1039/C6Ta01252C |
0.361 |
|
| 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 |
0.411 |
|
| 2016 |
M. Ugeda M, Bradley AJ, Rodrigo L, Yu M, Liu W, Doak P, Riss A, Neaton JB, Tilley TD, Pérez R, Crommie MF. Covalent Functionalization of GaP(110) Surfaces via a Staudinger-Type Reaction with Perfluorophenyl Azide The Journal of Physical Chemistry C. 120: 26448-26452. DOI: 10.1021/Acs.Jpcc.6B10691 |
0.358 |
|
| 2016 |
Mercado R, Vlaisavljevich B, Lin LC, Lee K, Lee Y, Mason JA, Xiao DJ, Gonzalez MI, Kapelewski MT, Neaton JB, Smit B. Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks Journal of Physical Chemistry C. 120: 12590-12604. DOI: 10.1021/Acs.Jpcc.6B03393 |
0.305 |
|
| 2016 |
Bruneval F, Rangel T, Hamed SM, Shao M, Yang C, Neaton JB. MOLGW 1: Many-body perturbation theory software for atoms, molecules, and clusters Computer Physics Communications. 208: 149-161. DOI: 10.1016/J.Cpc.2016.06.019 |
0.349 |
|
| 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 |
0.336 |
|
| 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 |
0.506 |
|
| 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: 1481-92. PMID 26574359 DOI: 10.1021/Ct501050S |
0.412 |
|
| 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 |
0.357 |
|
| 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 |
0.356 |
|
| 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 |
0.397 |
|
| 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 |
0.338 |
|
| 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 |
0.422 |
|
| 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 |
0.362 |
|
| 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 |
0.329 |
|
| 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 |
0.391 |
|
| 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 |
0.308 |
|
| 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 |
0.445 |
|
| 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 |
0.721 |
|
| 2015 |
Neaton JB. Ab Initio Studies of Structure and Excited States of Organic-Based Semiconductors Frontiers in Optics. DOI: 10.1364/Ls.2015.Lth3I.5 |
0.362 |
|
| 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 |
0.309 |
|
| 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 |
0.375 |
|
| 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 |
0.334 |
|
| 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 |
0.353 |
|
| 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 |
0.312 |
|
| 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 |
0.687 |
|
| 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 |
0.695 |
|
| 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 |
0.421 |
|
| 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 |
0.329 |
|
| 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 |
0.707 |
|
| 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 |
0.402 |
|
| 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 |
0.396 |
|
| 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 |
0.331 |
|
| 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 |
0.65 |
|
| 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 |
0.431 |
|
| 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 |
0.328 |
|
| 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 |
0.431 |
|
| 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 |
0.359 |
|
| 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 |
0.398 |
|
| 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 |
0.403 |
|
| 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 |
0.354 |
|
| 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 |
0.374 |
|
| 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 |
0.339 |
|
| 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 |
0.325 |
|
| 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 |
0.403 |
|
| 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 |
0.34 |
|
| 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 |
0.335 |
|
| 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 |
0.742 |
|
| 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 |
0.681 |
|
| 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 |
0.353 |
|
| 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 |
0.3 |
|
| 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 |
0.33 |
|
| 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 |
0.328 |
|
| 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 |
0.314 |
|
| 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 |
0.323 |
|
| 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 |
0.401 |
|
| 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 |
0.397 |
|
| 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 |
0.329 |
|
| 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 |
0.412 |
|
| 2012 |
Grünwald M, Zayak A, Neaton JB, Geissler PL, Rabani E. Transferable pair potentials for CdS and ZnS crystals. The Journal of Chemical Physics. 136: 234111. PMID 22779585 DOI: 10.1063/1.4729468 |
0.325 |
|
| 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 |
0.41 |
|
| 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 |
0.324 |
|
| 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 |
0.432 |
|
| 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 |
0.36 |
|
| 2012 |
Sharifzadeh S, Tamblyn I, Doak P, Darancet PT, Neaton JB. Quantitative molecular orbital energies within a G0W0 approximation The European Physical Journal B. 85. DOI: 10.1140/Epjb/E2012-30206-0 |
0.724 |
|
| 2012 |
Adelstein N, Mun BS, Ray HL, Ross PN, Neaton JB, De Jonghe LC. Erratum: Structure and electronic properties of cerium orthophosphate: Theory and experiment [Phys. Rev. B83, 205104 (2011)] Physical Review B. 86. DOI: 10.1103/Physrevb.86.239903 |
0.332 |
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| 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 |
0.308 |
|
| 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 |
0.699 |
|
| 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 |
0.338 |
|
| 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 |
0.344 |
|
| 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 |
0.722 |
|
| 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 |
0.366 |
|
| 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 |
0.354 |
|
| 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 |
0.376 |
|
| 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 |
0.808 |
|
| 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 |
0.322 |
|
| 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 |
0.403 |
|
| 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 |
0.33 |
|
| 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 |
0.426 |
|
| 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 |
0.346 |
|
| 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 |
0.351 |
|
| 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 |
0.693 |
|
| 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 |
0.309 |
|
| 2010 |
Kanai Y, Neaton J, Grossman J. Simulation of Nanostructured Materials for Solar Energy Conversion Computing in Science and Engineering. DOI: 10.1109/Mcse.2010.25 |
0.34 |
|
| 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 |
0.356 |
|
| 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 |
0.314 |
|
| 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 |
0.322 |
|
| 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 |
0.317 |
|
| 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 |
0.409 |
|
| 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 |
0.361 |
|
| 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 |
0.33 |
|
| 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 |
0.368 |
|
| 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 |
0.368 |
|
| 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 |
0.358 |
|
| 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 |
0.305 |
|
| 2006 |
Neaton JB, Hybertsen MS, Louie SG. Renormalization of molecular electronic levels at metal-molecule interfaces. Physical Review Letters. 97: 216405. PMID 17155759 DOI: 10.1103/Physrevlett.97.216405 |
0.428 |
|
| 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 |
0.313 |
|
| 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 |
0.333 |
|
| 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 |
0.344 |
|
| 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 |
0.425 |
|
| 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 |
0.365 |
|
| 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 |
0.325 |
|
| 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 |
0.328 |
|
| 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 |
0.607 |
|
| 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 |
0.355 |
|
| 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 |
0.31 |
|
| 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 |
0.322 |
|
| 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 |
0.53 |
|
| 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. DOI: 10.1103/Physrevb.68.125403 |
0.549 |
|
| 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. DOI: 10.1103/Physrevb.67.012103 |
0.351 |
|
| 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 |
0.56 |
|
| 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 |
0.581 |
|
| 2002 |
He L, Neaton JB, Cohen MH, Vanderbilt D, Homes CC. First-principles study of the structure and lattice dielectric response of CaCu3Ti4O12 Physical Review B - Condensed Matter and Materials Physics. 65: 2141121-21411211. DOI: 10.1103/Physrevb.65.214112 |
0.407 |
|
| 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 |
0.303 |
|
| 2002 |
Neaton JB, Ashcroft NW. Low-energy linear structures in dense oxygen: Implications for the ε phase Physical Review Letters. 88: 2055031-2055034. |
0.516 |
|
| 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 |
0.594 |
|
| 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 |
0.583 |
|
| 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 |
0.583 |
|
| 1999 |
Neaton JB, Ashcroft NW. Pairing in dense lithium Nature. 400: 141-144. DOI: 10.1038/22067 |
0.58 |
|
| Show low-probability matches. |