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Items: 1 to 50 of 95

1.

Constructing the Electronic Structure of CH3NH3PbI3 and CH3NH3PbBr3 Perovskite Thin Films from Single-Crystal Band Structure Measurements.

Zu F, Amsalem P, Egger DA, Wang R, Wolff CM, Fang H, Loi MA, Neher D, Kronik L, Duhm S, Koch N.

J Phys Chem Lett. 2019 Feb 7;10(3):601-609. doi: 10.1021/acs.jpclett.8b03728. Epub 2019 Jan 25.

PMID:
30642163
2.

Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals.

Bhandari S, Cheung MS, Geva E, Kronik L, Dunietz BD.

J Chem Theory Comput. 2018 Nov 16. doi: 10.1021/acs.jctc.8b00876. [Epub ahead of print]

PMID:
30444365
3.

Special Issue: Materials Research in Israel.

Kronik L.

Adv Mater. 2018 Oct;30(41):e1805218. doi: 10.1002/adma.201805218. No abstract available.

PMID:
30295984
4.

Photoelectron spectra of copper oxide cluster anions from first principles methods.

Shi B, Weissman S, Bruneval F, Kronik L, Öğüt S.

J Chem Phys. 2018 Aug 14;149(6):064306. doi: 10.1063/1.5038744.

PMID:
30111139
5.

Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates.

Banerjee-Ghosh K, Ben Dor O, Tassinari F, Capua E, Yochelis S, Capua A, Yang SH, Parkin SSP, Sarkar S, Kronik L, Baczewski LT, Naaman R, Paltiel Y.

Science. 2018 Jun 22;360(6395):1331-1334. doi: 10.1126/science.aar4265. Epub 2018 May 10.

PMID:
29748324
6.

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory.

Gould T, Kronik L, Pittalis S.

J Chem Phys. 2018 May 7;148(17):174101. doi: 10.1063/1.5022832.

PMID:
29739200
7.

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
8.

Dielectric Screening Meets Optimally Tuned Density Functionals.

Kronik L, Kümmel S.

Adv Mater. 2018 Oct;30(41):e1706560. doi: 10.1002/adma.201706560. Epub 2018 Apr 17. Review.

PMID:
29665112
9.

What Remains Unexplained about the Properties of Halide Perovskites?

Egger DA, Bera A, Cahen D, Hodes G, Kirchartz T, Kronik L, Lovrincic R, Rappe AM, Reichman DR, Yaffe O.

Adv Mater. 2018 May;30(20):e1800691. doi: 10.1002/adma.201800691. Epub 2018 Mar 22. Review.

PMID:
29569287
10.

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles.

Azuri I, Hirsch A, Reilly AM, Tkatchenko A, Kendler S, Hod O, Kronik L.

Beilstein J Org Chem. 2018 Feb 9;14:381-388. doi: 10.3762/bjoc.14.26. eCollection 2018.

11.

Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer.

Guo C, Sarkar S, Refaely-Abramson S, Egger DA, Bendikov T, Yonezawa K, Suda Y, Yamaguchi T, Pecht I, Kera S, Ueno N, Sheves M, Kronik L, Cahen D.

Phys Chem Chem Phys. 2018 Mar 7;20(10):6860-6867. doi: 10.1039/c7cp08043c.

PMID:
29468242
12.

Optically functional isoxanthopterin crystals in the mirrored eyes of decapod crustaceans.

Palmer BA, Hirsch A, Brumfeld V, Aflalo ED, Pinkas I, Sagi A, Rosenne S, Oron D, Leiserowitz L, Kronik L, Weiner S, Addadi L.

Proc Natl Acad Sci U S A. 2018 Mar 6;115(10):2299-2304. doi: 10.1073/pnas.1722531115. Epub 2018 Feb 20.

13.

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.

14.

Bioinspired Flexible and Tough Layered Peptide Crystals.

Adler-Abramovich L, Arnon ZA, Sui X, Azuri I, Cohen H, Hod O, Kronik L, Shimon LJW, Wagner HD, Gazit E.

Adv Mater. 2018 Feb;30(5). doi: 10.1002/adma.201704551. Epub 2017 Dec 7.

PMID:
29215205
15.

Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional.

Prokopiou G, Kronik L.

Chemistry. 2018 Apr 6;24(20):5173-5182. doi: 10.1002/chem.201704014. Epub 2017 Dec 11.

PMID:
28984392
16.

Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites.

Wu X, Tan LZ, Shen X, Hu T, Miyata K, Trinh MT, Li R, Coffee R, Liu S, Egger DA, Makasyuk I, Zheng Q, Fry A, Robinson JS, Smith MD, Guzelturk B, Karunadasa HI, Wang X, Zhu X, Kronik L, Rappe AM, Lindenberg AM.

Sci Adv. 2017 Jul 26;3(7):e1602388. doi: 10.1126/sciadv.1602388. eCollection 2017 Jul.

17.

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

Brumboiu IE, Prokopiou G, Kronik L, Brena B.

J Chem Phys. 2017 Jul 28;147(4):044301. doi: 10.1063/1.4993623.

PMID:
28764387
18.

Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional.

Zheng Z, Egger DA, Brédas JL, Kronik L, Coropceanu V.

J Phys Chem Lett. 2017 Jul 20;8(14):3277-3283. doi: 10.1021/acs.jpclett.7b01276. Epub 2017 Jul 6.

PMID:
28666085
19.

Biologically Controlled Morphology and Twinning in Guanine Crystals.

Hirsch A, Palmer BA, Elad N, Gur D, Weiner S, Addadi L, Kronik L, Leiserowitz L.

Angew Chem Int Ed Engl. 2017 Aug 1;56(32):9420-9424. doi: 10.1002/anie.201704801. Epub 2017 Jul 6.

PMID:
28626984
20.

Erratum: Origin and structure of polar domains in doped molecular crystals.

Meirzadeh E, Azuri I, Qi Y, Ehre D, Rappe AM, Lahav M, Kronik L, Lubomirsky I.

Nat Commun. 2017 May 9;8:15590. doi: 10.1038/ncomms15590. No abstract available.

21.

Local Polar Fluctuations in Lead Halide Perovskite Crystals.

Yaffe O, Guo Y, Tan LZ, Egger DA, Hull T, Stoumpos CC, Zheng F, Heinz TF, Kronik L, Kanatzidis MG, Owen JS, Rappe AM, Pimenta MA, Brus LE.

Phys Rev Lett. 2017 Mar 31;118(13):136001. doi: 10.1103/PhysRevLett.118.136001. Epub 2017 Mar 28.

PMID:
28409968
22.

Corrigendum: Origin and structure of polar domains in doped molecular crystals.

Meirzadeh E, Azuri I, Qi Y, Ehre D, Rappe AM, Lahav M, Kronik L, Lubomirsky I.

Nat Commun. 2017 Mar 6;8:14597. doi: 10.1038/ncomms14597. No abstract available.

23.

Measurements of the stabilities of isolated retinal chromophores.

Musbat L, Nihamkin M, Toker Y, Dilger JM, Fuller DR, El-Baba TJ, Clemmer DE, Sarkar S, Kronik L, Hirshfeld A, Friedman N, Sheves M.

Phys Rev E. 2017 Jan;95(1-1):012406. doi: 10.1103/PhysRevE.95.012406. Epub 2017 Jan 19.

PMID:
28208402
24.

Real-space pseudopotential method for computing the vibrational Stark effect.

Garrett BF, Azuri I, Kronik L, Chelikowsky JR.

J Chem Phys. 2016 Nov 7;145(17):174111.

PMID:
27825233
25.

Origin and structure of polar domains in doped molecular crystals.

Meirzadeh E, Azuri I, Qi Y, Ehre D, Rappe AM, Lahav M, Kronik L, Lubomirsky I.

Nat Commun. 2016 Nov 8;7:13351. doi: 10.1038/ncomms13351.

26.

Tuning electronic transport via hepta-alanine peptides junction by tryptophan doping.

Guo C, Yu X, Refaely-Abramson S, Sepunaru L, Bendikov T, Pecht I, Kronik L, Vilan A, Sheves M, Cahen D.

Proc Natl Acad Sci U S A. 2016 Sep 27;113(39):10785-90. doi: 10.1073/pnas.1606779113. Epub 2016 Sep 12.

27.

Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental-Theoretical Study.

Endres J, Egger DA, Kulbak M, Kerner RA, Zhao L, Silver SH, Hodes G, Rand BP, Cahen D, Kronik L, Kahn A.

J Phys Chem Lett. 2016 Jul 21;7(14):2722-9. doi: 10.1021/acs.jpclett.6b00946. Epub 2016 Jul 6.

28.

Interlayer Potential for Graphene/h-BN Heterostructures.

Leven I, Maaravi T, Azuri I, Kronik L, Hod O.

J Chem Theory Comput. 2016 Jun 14;12(6):2896-905. doi: 10.1021/acs.jctc.6b00147. Epub 2016 May 31.

PMID:
27168429
29.

High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide.

Dastidar S, Egger DA, Tan LZ, Cromer SB, Dillon AD, Liu S, Kronik L, Rappe AM, Fafarman AT.

Nano Lett. 2016 Jun 8;16(6):3563-70. doi: 10.1021/acs.nanolett.6b00635. Epub 2016 May 13.

PMID:
27135266
30.

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
31.

Enhanced Magnetoresistance in Molecular Junctions by Geometrical Optimization of Spin-Selective Orbital Hybridization.

Rakhmilevitch D, Sarkar S, Bitton O, Kronik L, Tal O.

Nano Lett. 2016 Mar 9;16(3):1741-5. doi: 10.1021/acs.nanolett.5b04674. Epub 2016 Feb 29.

PMID:
26926769
32.

Cold denaturation induces inversion of dipole and spin transfer in chiral peptide monolayers.

Eckshtain-Levi M, Capua E, Refaely-Abramson S, Sarkar S, Gavrilov Y, Mathew SP, Paltiel Y, Levy Y, Kronik L, Naaman R.

Nat Commun. 2016 Feb 26;7:10744. doi: 10.1038/ncomms10744.

33.

Hybrid Organic-Inorganic Perovskites on the Move.

Egger DA, Rappe AM, Kronik L.

Acc Chem Res. 2016 Mar 15;49(3):573-81. doi: 10.1021/acs.accounts.5b00540. Epub 2016 Feb 15.

34.

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
35.

Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually "High"?

Brenner TM, Egger DA, Rappe AM, Kronik L, Hodes G, Cahen D.

J Phys Chem Lett. 2015 Dec 3;6(23):4754-7. doi: 10.1021/acs.jpclett.5b02390. Epub 2015 Nov 17. No abstract available.

PMID:
26631359
36.

Molecule-lead coupling at molecular junctions: relation between the real- and state-space perspectives.

Zelovich T, Kronik L, Hod O.

J Chem Theory Comput. 2015 Oct 13;11(10):4861-9. doi: 10.1021/acs.jctc.5b00612. Epub 2015 Sep 25.

PMID:
26574274
37.

Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.

Kraisler E, Schmidt T, Kümmel S, Kronik L.

J Chem Phys. 2015 Sep 14;143(10):104105. doi: 10.1063/1.4930119.

PMID:
26374016
38.

Unusually Large Young's Moduli of Amino Acid Molecular Crystals.

Azuri I, Meirzadeh E, Ehre D, Cohen SR, Rappe AM, Lahav M, Lubomirsky I, Kronik L.

Angew Chem Int Ed Engl. 2015 Nov 9;54(46):13566-70. doi: 10.1002/anie.201505813. Epub 2015 Sep 16.

PMID:
26373817
39.

Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional.

Tamblyn I, Refaely-Abramson S, Neaton JB, Kronik L.

J Phys Chem Lett. 2014 Aug 7;5(15):2734-41. doi: 10.1021/jz5010939. Epub 2014 Jul 29.

PMID:
26277972
40.

Role of Dispersive Interactions in Determining Structural Properties of Organic-Inorganic Halide Perovskites: Insights from First-Principles Calculations.

Egger DA, Kronik L.

J Phys Chem Lett. 2014 Aug 7;5(15):2728-33. doi: 10.1021/jz5012934. Epub 2014 Jul 28.

PMID:
26277971
41.

Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges.

Berry J, Buonassisi T, Egger DA, Hodes G, Kronik L, Loo YL, Lubomirsky I, Marder SR, Mastai Y, Miller JS, Mitzi DB, Paz Y, Rappe AM, Riess I, Rybtchinski B, Stafsudd O, Stevanovic V, Toney MF, Zitoun D, Kahn A, Ginley D, Cahen D.

Adv Mater. 2015 Sep 16;27(35):5102-12. doi: 10.1002/adma.201502294. Epub 2015 Jul 30.

PMID:
26223962
42.

Electronic Transport via Homopeptides: The Role of Side Chains and Secondary Structure.

Sepunaru L, Refaely-Abramson S, Lovrinčić R, Gavrilov Y, Agrawal P, Levy Y, Kronik L, Pecht I, Sheves M, Cahen D.

J Am Chem Soc. 2015 Aug 5;137(30):9617-26. doi: 10.1021/jacs.5b03933. Epub 2015 Jul 22.

PMID:
26149234
43.

Theory of hydrogen migration in organic-inorganic halide perovskites.

Egger DA, Kronik L, Rappe AM.

Angew Chem Int Ed Engl. 2015 Oct 12;54(42):12437-41. doi: 10.1002/anie.201502544. Epub 2015 Jun 12.

44.

Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.

Egger DA, Liu ZF, Neaton JB, Kronik L.

Nano Lett. 2015 Apr 8;15(4):2448-55. doi: 10.1021/nl504863r. Epub 2015 Mar 9.

45.

Deviations from piecewise linearity in the solid-state limit with approximate density functionals.

Vlček V, Eisenberg HR, Steinle-Neumann G, Kronik L, Baer R.

J Chem Phys. 2015 Jan 21;142(3):034107. doi: 10.1063/1.4905236.

PMID:
25612689
46.

State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions.

Zelovich T, Kronik L, Hod O.

J Chem Theory Comput. 2014 Aug 12;10(8):2927-41. doi: 10.1021/ct500135e. Epub 2014 Jun 17.

PMID:
26588268
47.

Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond.

Kronik L, Tkatchenko A.

Acc Chem Res. 2014 Nov 18;47(11):3208-16. doi: 10.1021/ar500144s. Epub 2014 Jun 5.

PMID:
24901508
48.

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.

Egger DA, Weissman S, Refaely-Abramson S, Sharifzadeh S, Dauth M, Baer R, Kümmel S, Neaton JB, Zojer E, Kronik L.

J Chem Theory Comput. 2014 May 13;10(5):1934-1952. Epub 2014 Mar 25.

49.

Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations.

Kraisler E, Kronik L.

J Chem Phys. 2014 May 14;140(18):18A540. doi: 10.1063/1.4871462.

PMID:
24832348
50.

A self-interaction-free local hybrid functional: accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues.

Schmidt T, Kraisler E, Makmal A, Kronik L, Kümmel S.

J Chem Phys. 2014 May 14;140(18):18A510. doi: 10.1063/1.4865942.

PMID:
24832318

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