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Items: 1 to 50 of 127

1.

Large Spin-Orbit Splitting of Deep In-Gap Defect States of Engineered Sulfur Vacancies in Monolayer WS_{2}.

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.

Phys Rev Lett. 2019 Aug 16;123(7):076801. doi: 10.1103/PhysRevLett.123.076801.

PMID:
31491121
2.

How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin-Orbit Splitting, and Strain.

Schuler B, Lee JH, Kastl C, Cochrane KA, Chen CT, Refaely-Abramson S, Yuan S, van Veen E, Roldán R, Borys NJ, Koch RJ, Aloni S, Schwartzberg AM, Ogletree DF, Neaton JB, Weber-Bargioni A.

ACS Nano. 2019 Aug 19. doi: 10.1021/acsnano.9b04611. [Epub ahead of print]

PMID:
31393700
3.

Correction: Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal-organic frameworks.

Lee JH, Siegelman RL, Maserati L, Rangel T, Helms BA, Long JR, Neaton JB.

Chem Sci. 2019 Jul 1;10(27):6736. doi: 10.1039/c9sc90145k. eCollection 2019 Jul 21.

4.

Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides.

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, Crommie MF, Yazyev OV, Louie SG, Neaton JB, Weber-Bargioni A.

Nat Commun. 2019 Jul 29;10(1):3382. doi: 10.1038/s41467-019-11342-2.

5.

Water Enables Efficient CO2 Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework.

Siegelman RL, Milner PJ, Forse AC, Lee JH, Colwell KA, Neaton JB, Reimer JA, Weston SC, Long JR.

J Am Chem Soc. 2019 Aug 21;141(33):13171-13186. doi: 10.1021/jacs.9b05567. Epub 2019 Aug 8.

PMID:
31348649
6.

Accelerating GW-Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach.

Liu ZF, da Jornada FH, Louie SG, Neaton JB.

J Chem Theory Comput. 2019 Jul 9;15(7):4218-4227. doi: 10.1021/acs.jctc.9b00326. Epub 2019 Jun 27.

PMID:
31194538
7.

Emergence of topological electronic phases in elemental lithium under pressure.

Mack SA, Griffin SM, Neaton JB.

Proc Natl Acad Sci U S A. 2019 May 7;116(19):9197-9201. doi: 10.1073/pnas.1821533116. Epub 2019 Apr 24.

PMID:
31019081
8.

Resonance Raman Characterization of Tetracene Monomer and Nanocrystals: Excited State Lattice Distortions With Implications For Efficient Singlet Fission.

Ellis SR, Dietze DR, Rangel T, Brown-Altvater F, Neaton JB, Mathies RA.

J Phys Chem A. 2019 May 2;123(17):3863-3875. doi: 10.1021/acs.jpca.9b02986. Epub 2019 Apr 23.

PMID:
30952191
9.

Non-chemisorbed gold-sulfur binding prevails in self-assembled monolayers.

Inkpen MS, Liu ZF, Li H, Campos LM, Neaton JB, Venkataraman L.

Nat Chem. 2019 Apr;11(4):351-358. doi: 10.1038/s41557-019-0216-y. Epub 2019 Mar 4.

PMID:
30833721
10.

Elucidating CO2 Chemisorption in Diamine-Appended Metal-Organic Frameworks.

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.

J Am Chem Soc. 2018 Dec 26;140(51):18016-18031. doi: 10.1021/jacs.8b10203. Epub 2018 Dec 13.

11.

Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework.

Gładysiak A, Nguyen TN, Spodaryk M, Lee JH, Neaton JB, Züttel A, Stylianou KC.

Chemistry. 2019 Jan 7;25(2):501-506. doi: 10.1002/chem.201805073. Epub 2018 Dec 11.

PMID:
30443941
12.

Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides.

Refaely-Abramson S, Qiu DY, Louie SG, Neaton JB.

Phys Rev Lett. 2018 Oct 19;121(16):167402. doi: 10.1103/PhysRevLett.121.167402.

PMID:
30387666
13.

Anisotropic Dirac Fermions in BaMnBi2 and BaZnBi2.

Ryu H, Park SY, Li L, Ren W, Neaton JB, Petrovic C, Hwang C, Mo SK.

Sci Rep. 2018 Oct 17;8(1):15322. doi: 10.1038/s41598-018-33512-w.

14.

Formation of the layered conductive magnet CrCl2(pyrazine)2 through redox-active coordination chemistry.

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, Clérac R.

Nat Chem. 2018 Oct;10(10):1056-1061. doi: 10.1038/s41557-018-0107-7. Epub 2018 Sep 10.

15.

Design Rules for Self-Assembly of 2D Nanocrystal/Metal-Organic Framework Superstructures.

Qiu F, Edison JR, 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, Du S, Whitelam S, Urban JJ.

Angew Chem Int Ed Engl. 2018 Oct 1;57(40):13172-13176. doi: 10.1002/anie.201807776. Epub 2018 Sep 11.

16.

Small-Band-Gap Halide Double Perovskites.

Slavney AH, Leppert L, Saldivar Valdes A, Bartesaghi D, Savenije TJ, Neaton JB, Karunadasa HI.

Angew Chem Int Ed Engl. 2018 Sep 24;57(39):12765-12770. doi: 10.1002/anie.201807421. Epub 2018 Aug 31.

PMID:
30088309
17.

Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks.

Kundu J, Stilck JF, Lee JH, Neaton JB, Prendergast D, Whitelam S.

Phys Rev Lett. 2018 Jul 6;121(1):015701. doi: 10.1103/PhysRevLett.121.015701.

PMID:
30028153
18.

Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal-organic frameworks.

Lee JH, Siegelman RL, Maserati L, Rangel T, Helms BA, Long JR, Neaton JB.

Chem Sci. 2018 May 23;9(23):5197-5206. doi: 10.1039/c7sc05217k. eCollection 2018 Jun 21. Erratum in: Chem Sci. 2019 Jul 1;10(27):6736.

19.

Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite.

Park M, Neukirch AJ, Reyes-Lillo SE, Lai M, Ellis SR, Dietze D, Neaton JB, Yang P, Tretiak S, Mathies RA.

Nat Commun. 2018 Jun 28;9(1):2525. doi: 10.1038/s41467-018-04946-7.

20.

Electron delocalization and charge mobility as a function of reduction in a metal-organic framework.

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, Long JR.

Nat Mater. 2018 Jul;17(7):625-632. doi: 10.1038/s41563-018-0098-1. Epub 2018 Jun 4.

PMID:
29867169
21.

Exploiting Chromophore-Protein Interactions through Linker Engineering To Tune Photoinduced Dynamics in a Biomimetic Light-Harvesting Platform.

Delor M, Dai J, Roberts TD, Rogers JR, Hamed SM, Neaton JB, Geissler PL, Francis MB, Ginsberg NS.

J Am Chem Soc. 2018 May 23;140(20):6278-6287. doi: 10.1021/jacs.7b13598. Epub 2018 May 9.

PMID:
29741876
22.

Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals.

Frohna K, Deshpande T, Harter J, Peng W, Barker BA, Neaton JB, Louie SG, Bakr OM, Hsieh D, Bernardi M.

Nat Commun. 2018 May 8;9(1):1829. doi: 10.1038/s41467-018-04212-w.

23.

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional.

Manna AK, Refaely-Abramson S, Reilly AM, Tkatchenko A, Neaton JB, Kronik L.

J Chem Theory Comput. 2018 Jun 12;14(6):2919-2929. doi: 10.1021/acs.jctc.7b01058. Epub 2018 May 22.

PMID:
29727172
24.

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes.

Suram SK, Zhou L, Shinde A, Yan Q, Yu J, Umehara M, Stein HS, Neaton JB, Gregoire JM.

Chem Commun (Camb). 2018 May 1;54(36):4625-4628. doi: 10.1039/c7cc08002f.

PMID:
29671420
25.

Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control.

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.

ACS Nano. 2018 May 22;12(5):4736-4743. doi: 10.1021/acsnano.8b01399. Epub 2018 Apr 16.

PMID:
29641177
26.

Layered Halide Double Perovskites: Dimensional Reduction of Cs2AgBiBr6.

Connor BA, Leppert L, Smith MD, Neaton JB, Karunadasa HI.

J Am Chem Soc. 2018 Apr 18;140(15):5235-5240. doi: 10.1021/jacs.8b01543. Epub 2018 Apr 9.

PMID:
29575889
27.

Long-Lived Correlated Triplet Pairs in a π-Stacked Crystalline Pentacene Derivative.

Folie BD, Haber JB, Refaely-Abramson S, Neaton JB, Ginsberg NS.

J Am Chem Soc. 2018 Feb 14;140(6):2326-2335. doi: 10.1021/jacs.7b12662. Epub 2018 Feb 2.

PMID:
29392936
28.

Probing Charge Transport through Peptide Bonds.

Brisendine JM, Refaely-Abramson S, Liu ZF, Cui J, Ng F, Neaton JB, Koder RL, Venkataraman L.

J Phys Chem Lett. 2018 Feb 15;9(4):763-767. doi: 10.1021/acs.jpclett.8b00176. Epub 2018 Feb 1.

29.

Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach.

Refaely-Abramson S, da Jornada FH, Louie SG, Neaton JB.

Phys Rev Lett. 2017 Dec 29;119(26):267401. doi: 10.1103/PhysRevLett.119.267401. Epub 2017 Dec 26.

PMID:
29328724
30.

Low-lying excited states in crystalline perylene.

Rangel T, Rinn A, Sharifzadeh S, da Jornada FH, Pick A, Louie SG, Witte G, Kronik L, Neaton JB, Chatterjee S.

Proc Natl Acad Sci U S A. 2018 Jan 9;115(2):284-289. doi: 10.1073/pnas.1711126115. Epub 2017 Dec 26.

31.

A reversible single-molecule switch based on activated antiaromaticity.

Yin X, Zang Y, Zhu L, Low JZ, Liu ZF, Cui J, Neaton JB, Venkataraman L, Campos LM.

Sci Adv. 2017 Oct 27;3(10):eaao2615. doi: 10.1126/sciadv.aao2615. eCollection 2017 Oct.

32.

A direct look at halogen bonds.

Neaton JB.

Science. 2017 Oct 13;358(6360):167-168. doi: 10.1126/science.aap7459. No abstract available.

PMID:
29026029
33.

Electronically Transparent Au-N Bonds for Molecular Junctions.

Zang Y, Pinkard A, Liu ZF, Neaton JB, Steigerwald ML, Roy X, Venkataraman L.

J Am Chem Soc. 2017 Oct 25;139(42):14845-14848. doi: 10.1021/jacs.7b08370. Epub 2017 Oct 10.

PMID:
28981277
34.

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides.

Rangel T, Fregoso BM, Mendoza BS, Morimoto T, Moore JE, Neaton JB.

Phys Rev Lett. 2017 Aug 11;119(6):067402. doi: 10.1103/PhysRevLett.119.067402. Epub 2017 Aug 8.

PMID:
28949640
35.

Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules.

Berland K, Jiao Y, Lee JH, Rangel T, Neaton JB, Hyldgaard P.

J Chem Phys. 2017 Jun 21;146(23):234106. doi: 10.1063/1.4986522.

PMID:
28641426
36.

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.

Witte J, Neaton JB, Head-Gordon M.

J Chem Phys. 2017 Jun 21;146(23):234105. doi: 10.1063/1.4986962.

37.

Critical Role of Methylammonium Librational Motion in Methylammonium Lead Iodide (CH3NH3PbI3) Perovskite Photochemistry.

Park M, Kornienko N, Reyes-Lillo SE, Lai M, Neaton JB, Yang P, Mathies RA.

Nano Lett. 2017 Jul 12;17(7):4151-4157. doi: 10.1021/acs.nanolett.7b00919. Epub 2017 Jun 7.

PMID:
28562052
38.
39.

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks.

Vlaisavljevich B, Huck J, Hulvey Z, Lee K, Mason JA, Neaton JB, Long JR, Brown CM, Alfè D, Michaelides A, Smit B.

J Phys Chem A. 2017 Jun 1;121(21):4139-4151. doi: 10.1021/acs.jpca.7b00076. Epub 2017 May 18.

40.

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

Witte J, Mardirossian N, Neaton JB, Head-Gordon M.

J Chem Theory Comput. 2017 May 9;13(5):2043-2052. doi: 10.1021/acs.jctc.7b00176. Epub 2017 Apr 14.

41.

Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double Perovskite for Visible-Light Absorption.

Slavney AH, Leppert L, Bartesaghi D, Gold-Parker A, Toney MF, Savenije TJ, Neaton JB, Karunadasa HI.

J Am Chem Soc. 2017 Apr 12;139(14):5015-5018. doi: 10.1021/jacs.7b01629. Epub 2017 Apr 4.

42.

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment.

Yan Q, Yu J, Suram SK, Zhou L, Shinde A, Newhouse PF, Chen W, Li G, Persson KA, Gregoire JM, Neaton JB.

Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3040-3043. doi: 10.1073/pnas.1619940114. Epub 2017 Mar 6.

43.

Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites.

Leppert L, Reyes-Lillo SE, Neaton JB.

J Phys Chem Lett. 2016 Sep 15;7(18):3683-9. doi: 10.1021/acs.jpclett.6b01794. Epub 2016 Sep 6. No abstract available.

PMID:
27577732
44.
45.

Mapping the Transmission Functions of Single-Molecule Junctions.

Capozzi B, Low JZ, Xia J, Liu ZF, Neaton JB, Campos LM, Venkataraman L.

Nano Lett. 2016 Jun 8;16(6):3949-54. doi: 10.1021/acs.nanolett.6b01592. Epub 2016 May 19.

46.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks.

Mann GW, Lee K, Cococcioni M, Smit B, Neaton JB.

J Chem Phys. 2016 May 7;144(17):174104. doi: 10.1063/1.4947240.

PMID:
27155622
47.

Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes.

Rangel T, Hamed SM, Bruneval F, Neaton JB.

J Chem Theory Comput. 2016 Jun 14;12(6):2834-42. doi: 10.1021/acs.jctc.6b00163. Epub 2016 May 9.

PMID:
27123935
48.

Excited-State Properties of Molecular Solids from First Principles.

Kronik L, Neaton JB.

Annu Rev Phys Chem. 2016 May 27;67:587-616. doi: 10.1146/annurev-physchem-040214-121351. Epub 2016 Apr 18.

PMID:
27090844
49.

Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation.

Zhou L, Yan Q, Yu J, Jones RJ, Becerra-Stasiewicz N, Suram SK, Shinde A, Guevarra D, Neaton JB, Persson KA, Gregoire JM.

Phys Chem Chem Phys. 2016 Apr 14;18(14):9349-52. doi: 10.1039/c6cp00473c. Epub 2016 Mar 21.

50.

Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions.

Li Y, Zolotavin P, Doak P, Kronik L, Neaton JB, Natelson D.

Nano Lett. 2016 Feb 10;16(2):1104-9. doi: 10.1021/acs.nanolett.5b04340. Epub 2016 Feb 2.

PMID:
26814562

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