Publications

publications

  • 272.

    M. Hartstein, G. Ohad, and L. Kronik, “Predicting the color polymorphism of ROY from a time-dependent optimally-tuned screened range-separated hybrid functional”, J. Chem. Theo. Comp., in press (2024).

  • 271.

    A.Champagne, M. Camarasa-Gómez, F. Ricci, L. Kronik, and J. B. Neaton, “Strongly-bound excitons and anisotropic linear absorption in monolayer graphullerene”. Nano Lett., in press (2024).

  • 270.

    W. Cao, S. Deb, M. Vizner Stern, N. Raab, M. Urbakh, O. Hod, L. Kronik, M. Ben Shalom, “Polarization Saturation in Multi-layered Interfacial Ferroelectrics”, Adv. Mater., in press (2024).

  • 269.

    Y.-C. Leem, Z. Fang, C. Lee, N.-Y. Kim, W. Liu, S.-P. Cho, C. Kim, Y. Wang, Z. Ji, L. Kronik, A. M. Rappe, S.-Y. Yim, R. Agarwal, “Optically-triggered emergent mesostructures in monolayer WS2”, Nano Lett., 24, 5395-5672 (2024).

  • 268.

    S. S. Atri, W. Cao, B. Alon, N. Roy, M. Vizner Stern, V. Falko, M. Goldstein, L. Kronik, M. Urbakh, O. Hod, M. Ben Shalom, “Spontaneous Electric Polarization in Graphene Polytypes”, Adv. Phys. Research, 3, 2300095 (2024).

  • 267.

    A. Niazov-Elkan, M. Shepelenko, L. Alus, M. Kazes, K. Rechav, G. Leitus, A.-E. Kossoy, Y. Feldman, L. Kronik, P. G. Vekilov, and D. Oron, “Surface-guided crystallization of xanthine derivatives for optical metamaterial applications”, Adv. Mater. 36, 2306996 (2024).

  • 266.

    G. Ohad, S. E. Gant, D. Wing, J. B. Haber, M. Camarasa-Gómez, F. Sagredo, M. R. Filip, J. B. Neaton, and L. Kronik, “Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals”, Phys. Rev. Materials 7, 123803 (2023).

  • 265.

    B.-E. Cohen, R. Alafi, J. Beinglass, A. Shpatz Dayan, O. Goldberg, S. Gold, I. Balberg, L. Kronik, L. Etgar, O. Millo, and D. Azulay, “In-gap states and carrier recombination in quasi-2D perovskite  films”, Solar RRL 7, 2300813 (2023).

  • 264.

    N. Manukovsky, G. Kamieniarz, and L. Kronik, “Spin state and magnetic coupling in polynuclear Ni(II) complexes from density functional theory: is there an optimal amount of Fock exchange?”, J. Chem. Phys. 159, 154103 (2023). Special Issue in honor of Prof. John Perdew.

  • 263.

    W. Jiang, R. Sofer, X. Gao, A. Tkatchenko, L. Kronik, W. Ouyang, M. Urbakh, O. Hod, “Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides”, J. Phys.Chem. A 127 ,9820 (2023). Special Issue in honor of Prof. Gustavo Scuseria.

  • 262.

    M. Camarasa-Gómez, A. Ramasubramaniam, J. B. Neaton, L. Kronik, “Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials”, Phys. Rev. Materials 7, 104001 (2023).

  • 261.

    S. Caicedo-Dávila, P. Caprioglio, F. Lehmann, S. Levcenco, M. Stolterfoht, D. Neher, L. Kronik, D. Abou-Ras, “Effects of Quantum and Dielectric Confinement on the Emission of Cs-Pb-Br Composites”, Adv. Functional Materials 33, 2305240 (2023).

  • 260.

    F. Brivio, A. M. Rappe, L. Kronik, and D. Ritter, “Two-dimensional carrier gas at a polar interface without surface band gap states: A first principles perspective”, Appl. Phys. Lett. 123, 022104 (2023). Selected as Editor's Pick.

  • 259.

    Y. Yang, G. Prokopiou, T. Qiu, A. M. Schankler, A. M. Rappe, L. Kronik, and R. A. DiStasio Jr., “Range-Separated Hybrid Functional Pseudopotentials”, Phys. Rev. B 108, 165142 (2023). Selected as "Editors' Suggestion".

  • 258.

    D. Roller, A. M. Rappe, L. Kronik, and O. Hellman, “Finite difference interpolation for reduction of grid-related errors in real-space pseudopotential density functional theory”, J. Chem. Theo. Comput. 19, 3889 (2023).

  • 257.

    S. Zuri, A. Shapiro, L. Kronik, and E. Lifshitz, “Uncovering Multiple Intrinsic Chiral Phases in (PEA)2PbI4 halide Perovskites”, J. Phys. Chem. Lett. 14, 2901 (2023).

  • 256.

    O. Hod and L. Kronik, “The Driven Liouville von Neumann Approach to Electron Dynamics in Open Quantum Systems”, Isr. J. Chem. (Special Issue in honor of the 80th birthday of Prof. Helmut Schwarz) 63, e202300058 (2023).

  • 255.

    R. A. Kerner, A. V. Cohen, Z. Xu, A. R. Kirmani, S. Y. Park, S. P. Harvey, J. P. Murphy, R. C. Cawthorn, N. C. Giebink, J. M. Luther, K. Zhu, J. J. Berry, L. Kronik, and B. P. Rand, “Electrochemical Doping of Halide Perovskites by Noble Metal Interstitial Cations”, Adv. Materials 35, 2302206 (2023).

  • 254.

    A. Mizrahi, S. Bhowmik, A. Manna, W. Sinha, A. Kumar, M. Saphier, A. Mahammed, M. Patra, N. Fridman, I. Zilbermann, L. Kronik, and Z. Gross, “Electronic Coupling and Electrocatalysis in Redox Active Fused Iron Corrole”, Inorg. Chem. 61, 20725 (2022).

  • 253.

    S. Deb, W. Cao, N. Raab, K. Watanabe, T. Taniguchi, M. Goldstein, L. Kronik, M. Urbakh, O. Hod, and M. Ben Shalom, “Cumulative Polarization in Conductive Interfacial Ferroelectrics”, Nature 612, 465 (2022).

  • 252.

    M. Banafsheh, T. A. Wesolowski, T. Gould, L. Kronik, and D. A. Strubbe, "Nuclear cusps and singularities in the nonadditive kinetic potential bifunctional from analytical inversion", Phys. Rev. A 106, 042812 (2022).

  • 251.

    G. Ohad, D. Wing, S. E. Gant, A. V. Cohen, J. B. Haber, F. Sagredo, M. R. Filip , J. B. Neaton, and L. Kronik "Band gaps of halide perovskites from  a Wannier-localized optimally tuned screened range-separated hybrid functional", Phys. Rev. Materials 6, 104606 (2022).

  • 250.

    A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, W. Yang, X. Xu, "DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science", Phys. Chem. Chem. Phys. 24, 28700 (2022).

  • 249.

    I. Biran, L. Houben, H. Weismann, M. Hildebrand, L. Kronik, and B. Rybtchinski, “Real-space crystallography by low-dose focal-series TEM imaging of organic materials with near-atomic resolution”, Adv. Materials 34, 2202088 (2022).

  • 248.

    S. E. Gant, J. B. Haber, M. R. Filip, F. Sagredo, D. Wing, G. Ohad, L. Kronik, and J. B. Neaton, “An Optimally-Tuned Starting Point for Single-Shot GW Calculations of Solids”, Phys. Rev. Materials 6, 053802 (2022).

  • 247.

    G. Prokopiou, M. Hartstein, N. Govind, and L. Kronik, “An optimal tuning perspective of range-separated double hybrid functionals”, J. Chem. Theo. Comp. 18, 2331 (2022).

  • 246.

    T. Gould, Z. Hashimi, L. Kronik, and S. G. Dale, “Single Excitation Energies Obtained from the Ensemble ‘HOMO−LUMO Gap’: Exact Results and Approximations”, J. Phys. Chem. Lett. 13, 2452 (2022).

  • 245.

    M. Shepelenko, A. Hirsch, N. Varsano, F. Beghi, L. Addadi, L. Kronik, and L. Leiserowitz, “Polymorphism, Structure, and Nucleation of Cholesterol.H2O at Aqueous Interfaces and Pathological Media: a Computational Perspective”, J. Am. Chem. Soc. 144, 5304 (2022).

  • 244.

    F. Evers, A. Aharony, N. Bar-Gill, O. Entin-Wohlman, P. Hedegård, O. Hod, P. Jelinek, G. Kamieniarz, M. Lemeshko, K. Michaeli, V. Mujica, R. Naaman, Y. Paltiel, S. Refaely-Abramson, O. Tal, J. Thijssen, M. Thoss, J. M. van Ruitenbeek, L. Venkataraman, D. H. Waldeck, B. Yan, and L. Kronik, “Theory of Chirality Induced Spin Selectivity: Progress and Challenges”, Adv. Materials, 34 2106629 (2022).

  • 243.

    M. Hildebrand, D. Holst, T. Bender, L. Kronik, “Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides”, Adv. Theory Simul. 5, 2100400 (2022).

  • 242.

    R. Garrick, L. Kronik, and T. Gould, “Adiabatic Connection for Range-Separated Hybrid Functionals”, Adv. Theory Simul. 5, 2100550 (2022).

  • 241.

    D. Cahen, L. Kronik, and G. Hodes, “Are Defects in Lead-Halide Perovskites Healed, Tolerated, or both?”, ACS Energy Lett. 6, 4108 (2021).

  • 240.

    W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod, “Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide”, J. Chem. Theory. Comp. 17, 7237 (2021).

  • 239.

    D. Wing, G. Ohad, J. B. Haber, M. R. Filip, S. E. Gant, J. B. Neaton, and L. Kronik, “Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional”, PNAS 118 e2104556118 (2021)See also PNAS commentary.

  • 238.

    T. Gould, L. Kronik, and S. Pittalis, “Double excitations in molecules from ensemble density functionals: theory and approximations”, Phys. Rev. A 104, 022803 (2021).

  • 237.

    K.-H. Liou, A. Biller, L. Kronik, and J. R. Chelikowsky, “Space-Filling Curves for Real-Space Electronic Structure Calculations”, J. Chem. Theory. Comp. 17, 4039 (2021).

  • 236.

    L. Kronik and A. M. Rappe, “Hydrogen Freedom Linked to Perovskite Efficiency”, Nature Materials (News & Views) 19, 914 (2021).

  • 235.

    M. Antkowiak, M. C. Majee, M. Maity, D. Mondal, M. Kaj, M. Lesiów, A. Bieńko, L. Kronik, M. Chaudhury, G. Kamieniarz, “Generalized Heisenberg-Type Magnetic Phenomena in Coordination Polymers with Nickel-Lanthanide Dinuclear Units”, J. Phys. Chem. C (Special Issue in honor of Prof. D. D. Sarma) 125, 11182 (2021).

  • 234.

    D. Shin, F. Zu, A. V. Cohen, Y. Yi, L. Kronik, and N. Koch,”Mechanism and time-scales of reversible p-doping of methylammonium lead triiodide by oxygen”, Adv. Materials 33, 2100211 (2021).

  • 233.

    D. R. Ceratti, A. Cohen, R. Tenne, Y. Rakita, L. Snarski, L. Cremonesi, I. Rosenhek-Goldian, I. Kaplan-Ashiri, T. Bendikov, V. Kalchenko, M. Elbaum, M. A. C. Potenza, L. Kronik, G. Hodes, and D. Cahen, “The pursuit of stability in halide perovskites: the monovalent cation and the key for surface and bulk self-repair”, Materials Horizons 8, 1570 (2021).

  • 232.

    T. Gould and L. Kronik, “Ensemble generalized Kohn-Sham theory: the good, the bad, and the ugly”, J. Chem. Phys. 154, 094125 (2021). Selected as “Editor’s pick”.

  • 231.

    R. T. Tung and L. Kronik, “Fermi Level Pinning for Zincblende Semiconductors Explained with Interface Bonds”, Phys. Rev. B 103, 085301 (2021).

  • 230.

    R. T. Tung and L. Kronik, "Quantitative explanation of the Schottky barrier height", Phys. Rev. B 103, 035304 (2021).

  • 229.

    D. Wing, J. B. Neaton, and L. Kronik, “Time-dependent density functional theory of narrow band gap semiconductors using a screened range-separated hybrid functional”, Adv. Theory Simul. 3, 2000220 (2020).

  • 228.

    A. K. Mondal, N. Brown, S. Mishra, P. Makam, D. Wing, Y. Wiesenfeld, G. Leitus, L. J. W. Shimon, R. Carmieli, D. Ehre, G. Kamieniarz, J. Fransson, O. Hod, L. Kronik, E. Gazit, and R. Naaman, “Long-Range Spin-Selective Transport in Chiral Metal-Organic Crystals with Temperature-Activated Magnetization”, ACS Nano 14, 16624 (2020).

  • 227.

    D. Wing, J. Strand, T. Durrant, A. L. Shluger, and L. Kronik, “Role of long-range exact exchange in polaron charge transition levels: The case of MgO”, Phys. Rev. Materials 4, 083808 (2020).

  • 226.

    L. Kronik and S. Kümmel, “Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: Three related yet inequivalent properties of the exact density functional” (Perspectives Article), Phys. Chem. Chem. Phys. 22, 16467 (2020).

  • 225.

    T. Qiu, L. Kronik, and A. M. Rappe, “A General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations”, J. Chem. Theory. Comp. 16, 4327 (2020).

  • 224.

    G. Prokopiou, J. Autschbach, and L. Kronik, “Assessment of the performance of optimally-tuned range-separated hybrid functionals for nuclear magnetic shielding calculations”, Adv. Theory Simul., 3, 2000083 (2020).

  • 223.

    R. Garrick, A. Natan, T. Gould, and L. Kronik, “Exact Generalized Kohn-Sham Theory for Hybrid Functionals”, Phys. Rev. X 10, 021040 (2020).

  • 222.

    I. Azuri, Md. E. Ali, K. Tarafder, P. M. Oppeneer, and L. Kronik, “Fe-porphyrin on Co(001) and Cu(001): A comparative dispersion-augmented density functional theory study”, Isr. J. Chem. (Special Issue on Computational Materials Science from First Principles) 60, 870 (2020).

  • 221.

    M. Shepelenko, Y. Feldman, L. Leiserowitz, L. Kronik, “Order and disorder in calcium oxalate monohydrate: insights from first-principles calculations”, Cryst. Growth Design (Special Issue in honor of Prof. Joel Bernstein) 20, 858 (2020).

  • 220.

    W. Ouyang, I. Azuri, D. Mandelli, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod, “Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects”, J. Chem. Theo. Comp. 16, 666 (2020).

  • 219.

    Zhang, A. Hirsch, G. Shmul, L. Avram, N. Elad, V. Brumfeld, I. Pinkas, Y. Feldman, R. Ben Asher, B. A. Palmer, L. Kronik, L. Leiserowitz, S. Weiner, and L. Addadi, “Guanine and 7,8-dihydroxanthopterin reflecting crystals in the zander fish eye: crystal locations, compositions, and structures, J. Am. Chem. Soc. 141, 19736 (2019).

  • 218.

    A. N. Pal, D. Li, S. Sarkar, S. Chakrabarti, A. Vilan, L. Kronik, A. Smogunov, and O. Tal, “Nonmagnetic single-molecule spin-filter based on quantum interference”, Nature Comm. 10, 5565 (2019).

  • 217.

    V. Basavalingappa, S. Bera, B. Xue, I. Azuri, Y. Tang, K. Tao, L. J. W. Shimon, M. R. Sawaya, S. Kolusheva, D. S. Eisenberg, L. Kronik, Y. Cao, G. Wei, and E. Gazit, “Mechanically Rigid Supramolecular Assemblies Formed from an Fmoc-Guanine Conjugated Peptide Nucleic Acid”, Nature Comm. 10, 5256 (2019).

  • 216.

    N. Kramer, S. Sarkar, L. Kronik, and N. Ashkenasy, “Systematic modification of the indium tin oxide work function via side-chain modulation of an amino-acid functionalization layer”, Phys. Chem. Chem. Phys. 21, 21875 (2019).

  • 215.

    T. Gould, S. Pittalis, J. Toulouse, E. Kraisler, and L. Kronik, “Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory”, Phys. Chem. Chem. Phys. 21, 19805 (2019). Selected as a 2019 PCCP "Hot Paper" and Editor’s Choice.

  • 214.

    S. Weismann, M. Antkowiak, B. Brzostowski, G. Kamieniarz, L. Kronik, “Accurate magnetic couplings in chromium-based molecular rings from broken-symmetry calculations within density functional theory", J. Comput. Theo. Chem. 15, 4885 (2019).

  • 213.

    A. Ramasubramaniam, D. Wing, L. Kronik, “Transferable screened range-separated hybrids for layered materials: the cases of MoS2 and h-BN”, Phys. Rev. Materials 3, 084007 (2019).

  • 212.

    E. Wruss, G. Prokopiou, L. Kronik, E. Zojer, O. T. Hofmann, and D. A. Egger, “Magnetic Configurations of Open-Shell Molecules on Metals: the case of CuPc and CoPc on silver”, Phys. Rev. Materials 3, 086002 (2019).

  • 211.

    A. V. Cohen, D. A. Egger, A. M. Rappe, and L. Kronik, “Breakdown of the static picture of defect energetics in halide perovskites: the case of the Br vacancy in CsPbBr3”, J. Phys. Chem. Lett. 10, 4490 (2019).

  • 210.

    S. Caicedo-Davila, H. Funk, R. Lovrinčić, C. Müller, M. Sendner, O. Cojocaru-Mirédin, F. Lehmann, R. Gunder, A. Franz, S. Levcenco, A. V. Cohen, L. Kronik, B. Haas, C. T. Koch, and D. Abou-Ras, “Spatial phase distributions in solution-based and evaporated Cs-Pb-Br thin films”, J. Phys. Chem. C 123, 17666 (2019).

  • 209.

    D. Wing, J. B. Haber, R. Noff, B. Barker, D. A. Egger, A. Ramasubramaniam, S. G. Louie, J. B. Neaton, and L. Kronik, “Comparing Time-Dependent Density Functional Theory with Many-Body Perturbation Theory for Semiconductors: Screened Range Separated Hybrids and the GW plus Bethe-Salpeter Approach”, Phys. Rev. Materials 3, 064603 (2019).

  • 208.

    A. Hirsch, B. A. Palmer, A. Ramasubramaniam, P. A. Williams, K. D. M. Harris, B. Pokroy, S. Weiner, L. Addadi, L. Leiserowitz, and L. Kronik, "Structure and morphology of light-reflecting synthetic and biogenic polymorphs of isoxanthopterin: A comparison", Chem. Mater. 31, 4479 (2019).

  • 207.

    R. T. Tung and L. Kronik, “’Bulk-like’ band offset mystery solved through energy minimization: lessons from perovskite oxide heterojunctions”, Phys. Rev. B 99, 115302 (2019).

  • 206.

    F. Zu, P. Amsalem, D. A. Egger, R. Wang, C. M. Wolff, H. Fang, M. A. Loi, D. Neher, L. Kronik, S. Duhm, and N. Koch, “Constructing CH3NH3PbI3 and CH3NH3PbBr3 perovskite thin film electronic structure from single crystal band structure measurements”, J. Phys. Chem. Lett. 10, 601 (2019).

  • 205.

    S. Bhandari, M. S. Cheung, E. Geva, L. Kronik, and B. D. Dunietz, “Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals”, J. Chem. Theo. Comput. 146287 (2018).

  • 204.

    B. Xu, A. Hirsch, L. Kronik, and K. Poduska, “Vibrational Properties of Isotopically Enriched Materials: The Case of Calcite”, RSC Adv. 8, 33985 (2018).

  • 203.

    B. Shi, S. Weissman, F. Bruneval, L. Kronik, and Serdar Öğüt, “Photoelectron Spectra of Copper Oxide Cluster Anions from First Principles Methods”, J. Chem. Phys. 149, 064306 (2018).

  • 202. D. Manna, J. Blumberger, J. M. L. Martin, and L. Kronik, "Prediction of electronic coupling for molecular charge transfer using optimally-tuned range-separated hybrid functionals", Mol. Phys. (Special Issue in honor of Dr. Michael Baer) 116, 2497 (2018).
  • 201.

    R. Baer and L. Kronik, “Time-Dependent Generalized Kohn-Sham Theory”, Eur. Phys. J. B (Special Issue in Honor of Prof. Hardy Gross) 91, 170 (2018).

  • 200.

    K. Banerjee-Ghosh, O. Ben Dor, F. Tassinari, E. Capua, S. Yochelis, A. Capua, S.-H. Yang, S. S. P. Parkin, S. Sarkar, L. Kronik, L. T. Baczewski, R. Naaman, and Y. Paltiel, “Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates”, Science 360, 1331 (2018). Highlighted by Chemical & Engineering News and Physics Today

  • 199.

    A. K. Manna, S. Refaely-Abramson, A. M. Reilly, A. Tkatchenko, J. B. Neaton, and L. Kronik, “Quantitative prediction of optical absorption in molecular solids from an optimally-tuned screened range-separated hybrid functional”, J. Chem. Theo. Comp. 14, 2919 (2018).

  • 198.

    T. Gould, L. Kronik, and S. Pittalis, “Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory”, J. Chem. Phys. 148, 174101 (2018).

  • 197.

    I. V. Kabakova, I. Azuri, Z. Chen, P. K. Nayak, H. J. Snaith, L. Kronik, C. Paterson, A. A. Bakulin, and D. A. Egger, “The Effect of Ionic Composition on Acoustic Phonon Speeds in Hybrid Perovskites from Brillouin Spectroscopy and Density Functional Theory”, J. Mater. Chem. C 6, 3861 (2018).

  • 196.

    S. Sarkar, J. Yang, L. Z. Tan, A. M. Rappe, and L. Kronik, "Molecule-Adsorbed Topological Insulator and Metal Surfaces: a Comparative First Principles Study", Chem. Mater. 30, 1849 (2018).

  • 195.

    B. A. Palmer, A. Hirsch, V. Brumfeld, E. D. Aflalo, I. Pinkas, A. Sagi, S. Rozenne, D. Oron, L. Leiserowitz, L. Kronik, S. Weiner and L. Addadi, “Optically functional isoxanthopterin crystals in the mirrored eyes of decapod crustaceans”, PNAS 115, 2299 (2018).

  • 194.

    L. Kronik and S. Kümmel, “Dielectric screening meets optimally-tuned density functionals”, Adv. Materials (Special issue on Materials Research in Israel) 30, 1706560 (2018).

  • 193.

    C. Guo, S. Sarkar, S. Refaely-Abramson, D. A. Egger, T. Bendikov, K. Yonezawa,Y. Suda, T. Yamaguchi, I. Pecht, S. Kera, N. Ueno, M. Sheves, L. Kronik, D. Cahen, “Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer”, Phys. Chem. Chem. Phys. 20, 6860 (2018)Selected as a 2018 PCCP "Hot Paper".

  • 192.

    D. A. Egger, A. Bera, D. Cahen, G. Hodes, T. Kirchartz, L. Kronik, R. Lovrincic, A. M. Rappe, D. R. Reichman, and O. Yaffe, “What remains unexplained about the optoelectronic properties of halide perovskites?”, Adv. Mater. 30, 1800691 (2018).

  • 191.

    I. Azuri, A. Hirsch, A. M. Reilly, A. Tkatchenko, S. Kendler, O. Hod, and L. Kronik, “Terahertz Spectroscopy of 2,4,6-trinitrotoluene Molecular Solids from First Principles”, Beilstein J. Org. Chem. (Special Issue on Dispersion Interactions) 14, 381 (2018).

  • 190.

    H. Alon, R. Garrick, S. P. Pujari, T. Toledano, O. Sinai, N. Klein-Kedem, T. Bendikov, J. Baio, T. Weidner, H. Zuilhof, D. Cahen, L. Kronik, C. N. Sukenik, and A. Vilan, “Effect of internal heteroatoms on level alignment at metal/molecular monolayer/Si interfaces”, J. Phys. Chem. C 122, 3312 (2018).

  • 189.

    T. Rangel, A. Rinn, S. Sharifzadeh, F. H. da Jornada, A. Pick, S. G. Louie, G. Witte, L. Kronik, J. B. Neaton, S. Chatterjee, “Low-lying excited-states in crystalline perylene”, PNAS 115, 284 (2018).

  • 188.

    (invited article) G. Prokopiou and L. Kronik, “Spin-state energetics of Fe complexes from an optimally-tuned range-separated hybrid functional”, Eur. J. Chem. (Special Issue on Spin States and Reactivity), 24, 5173 (2018). Selected as "Hot Paper".

  • 187.

    R. T. Tung and L. Kronik, “Charge Density and Band Offsets at Heterovalent Semiconductor Interfaces”, Adv. Theory & Simul. 1, 1700001 (2018).

  • 186.

    L. Adler-Abramovich, Z. Arnon, X.-M. Sui, I. Azuri, H. Cohen, O. Hod, L. Kronik, L. J. W. Shimon, H. D. Wagner, And E. Gazit, “Bioinspired Flexible and Tough Layered Peptide Crystals”, Advanced Materials 30, 1704551 (2018).

  • 185.

    T. Maaravi, I. Leven, I. Azuri, L. Kronik, and O. Hod, “Interlayer Potential for Homogeneous Graphene and Hexagonal Boron Nitride Systems: Reparameterization for Many-Body Dispersion Effects”, J. Phys. Chem. C, 121, 22826 (2017).

  • 184.

    X. Wu, L. Z. Tan, X. Shen, T. Hu, K. Miyata, M. T. Trinh, R. Li, R. Coffee, S. Liu, D. A. Egger, I. Makasyuk, Q. Zheng, A. Fry, J. S. Robinson, M. D. Smith, B. Guzelturk, H. I. Karunadasa, X. Wang, X.-Y. Zhu, L. Kronik, A. M. Rappe, and A. Lindenberg, “Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites”, Science Advances 3, 1602388 (2017).

  • 183.

    I. E. Brumboiu, G. Prokopiou, L. Kronik, and B. Brena, “Valence Electronic Structure of Cobalt Phthalocyanine from an Optimally Tuned Range-Separated Hybrid Functional”, J. Chem. Phys. 147, 044301 (2017).

  • 182.

    Z. Zheng, D. A. Egger, J.-L. Brédas, L. Kronik, and V. Coropceanu, “Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional”, J. Phys. Chem. Lett. 8, 3277 (2017).

  • 181.

    A. Hirsch, B. A. Palmer, N. Elad, D. Gur, S. Weiner, L. Addadi, L. Kronik, and L. Leiserowitz, “Biologically controlled morphology and twinning in guanine crystals”, Angew. Chem. Int’l Ed. 56, 9420 (2017).

  • 180.

    O. Yaffe, Y. Guo, L. Z. Tan, D. A. Egger, T. Hull, C. C. Stoumpos, F. Zheng, T. F. Heinz, L. Kronik, M. G. Kanatzidis, J. S Owen, A. M. Rappe, M. A. Pimenta, and L. E. Brus, “Local polar fluctuations in lead halide perovskite crystals”, Phys. Rev. Lett. 118, 136001 (2017).

  • 179.

    (invited article) T. Zelovich, T. Hansen, Z.-F. Liu, J. B. Neaton, L. Kronik, and O. Hod, “Parameter Free Driven Liouville–von Neumann Approach for Time-Dependent Electronic Transport Simulations in Open Quantum Systems”, J. Chem. Phys. (Special Issue on Frontiers in Molecular Scale Electronics), 146, 092331 (2017).

  • 178.

    (invited article) Z.-F. Liu, D. A. Egger, S. Refaely-Abramson, L. Kronik, and J. B. Neaton, “Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional”, J. Chem. Phys. (Special Issue on Frontiers in Molecular Scale Electronics), 146, 092326 (2017).

  • 177.

    L. Musbat, M. Nihamkin, Y. Toker, J. M. Dilger, D. R. Fuller, T. J. El-Baba, D. E. Clemmer, S. Sarkar, L. Kronik, A. Hirshfeld, N. Friedman, and M. Sheves, “Measurements of the Stabilities of Isolated Retinal Chromophores”, Phys. Rev. E 95, 012406 (2017).

  • 176.

    L. Kronik and J. B. Neaton, “Excited State Properties of Molecular Solids from First Principles”, Annual Reviews Phys. Chem. 67, 587 (2016).

  • 175.

    B. F. Garrett, I. Azuri, L. Kronik, and J. R. Chelikowsky, “Real-Space Pseudopotential Method for Computing the Vibrational Stark Effect”, J. Chem. Phys. 145, 174111 (2016).

  • 174.

    E. Meirzadeh, I. Azuri, Y. Qi, D. Ehre, A. M. Rappe, M. Lahav, L. Kronik, and I. Lubomirsky, “Origin and structure of polar domains in doped molecular crystals”, Nature Comm. 7, 13351 (2016).

  • 173.

    M. Sendner, P. K. Nayak, D. A. Egger, S. Beck, C. Müller, B. Epding, W. Kowalsky, L. Kronik, H. J. Snaith, A. Puccia, and R. Lovrinčić, “Optical Phonons in Methylammonium Lead Halide Perovskites and Implications for Charge Transport”, Materials Horizons 3, 613 (2016).

  • 172.

    D. A. Egger, A. M. Rappe, and L. Kronik, “Hybrid Organic-Inorganic Perovskites on the Move”, Acct. Chem. Research (Special Issue on Lead-Halide Perovskites for Solar Energy Conversion), Acc. Chem. Res. 49, 573 (2016).

  • 171.

    C. Guo, X. Yu, S. Refaely-Abramson, L. Sepunaru, T. Bendikov, I. Pecht L. Kronik, A. Vilan, M. Sheves, and D. Cahen, “Tuning Electronic Transport via Hepta-Alanine Peptides Junction by Tryptophan Doping”, PNAS 113, 10785 (2016).

  • 170.

    T. M. Brenner, D. A. Egger, L. Kronik, G. Hodes, D. Cahen “Hybrid organic–inorganic perovskites: low-cost semiconductors with intriguing charge transport properties”, Nature Reviews Materials 1, 15007 (2016).

  • 169.

    R. T. Tung and L. Kronik, “Band offset formation at semiconductor heterojunctions through density-based minimization of interface energy”, Phys. Rev. B 94, 075310 (2016).

  • 168.

    J. Endres, D. A. Egger, M. Kulbak, R. A. Kerner, L. Zhao, S. H. Silver, G. Hodes, B. P. Rand, D. Cahen, L. Kronik, and A. Kahn, “Valence and conduction band densities of states of metal halide perovskites: a combined experimental - theoretical study”, J. Phys. Chem. Lett. 7, 2722 (2016).

  • 167.

    T. Zelovich, L. Kronik, and O. Hod, “The Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Non-Orthogonal Basis Set Representation”, J. Phys. Chem. C 120, 15052 (2016).

  • 166.

    I. Leven, T. Maaravi, I. Azuri, L. Kronik, and O. Hod, “Inter-Layer Potential for Graphene/h-BN Heterostructures”, J. Chem. Theo. Comp. 12, 2896 (2016).

  • 165.

    S. Dastidar, D. A. Egger, L. Z. Tan, S. B. Cromer, A. D. Dillon, S. Liu, L. Kronik, A. M. Rappe, and A. T. Fafarman, “High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide”, Nano Lett. 16, 3563 (2016).

  • 164.

    T. Rangel, K. Berland, S. Sharifzadeh, F. Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J. B. Neaton, “Structural and excited-state properties of oligoacene crystals from first principles”, Phys. Rev. B 93, 115206 (2016).

  • 163.

    D. Rakhmilevitch, S. Sarkar, O. Bitton, L. Kronik, and O. Tal, “Enhanced magnetoresistance in molecular junctions by geometrical optimization of spin-selective orbital hybridization”, Nano Lett. 16, 1741 (2016).

  • 162.

    (invited paper) S. Sarkar and L. Kronik, “Ionization and (de-)protonation energies of gas-phase amino acids from an optimally tuned range-separated hybrid functional”, Mol. Phys. (Special Issue in Honor of Professor Andreas Savin) 114, 1218 (2016).

  • 161.

    Y. Li, P. Zolotavin, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, “Interplay of bias-driven charging and the vibrational Stark effect in molecular junctions”, Nano Lett. 16, 1104 (2016).

  • 160.

    M. Eckshtain-Levi, E. Capua, S. Refaely-Abramson, S. Sarkar, Y. Gavrilov, S. Mathew, Y. Paltiel, Y. Levy, L. Kronik, and R. Naaman, “Cold Denaturation induces inversion of dipole and spin transfer in chiral peptide monolayers”, Nature Comm. 7, 10744 (2016).

  • 159.

    A. Hirsch, D. Gur, I. Polishchuk, D. Levy, B. Pokroy, A. J. Cruz-Cabeza, L. Addadi, L. Kronik, and L. Leiserowitz, “‘Guanigma’: the revised structure of biogenic anhydrous guanine”, Chem. Mater. 27, 8289 (2015).

  • 158.

    T. M. Brenner, D. A. Egger, A. M. Rappe, L. Kronik, G. Hodes, and D. Cahen, “Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually ‘High’?”, J. Phys. Chem. Lett. 6, 4754 (2015).

  • 157.

    T. Zelovich, L. Kronik, and O. Hod, “Molecule-Lead Coupling at Molecular Junctions: Relation Between the Real- and State-Space Perspectives”, J. Chem. Theo. Comp. 11, 4861 (2015).

  • 156.

    E. Kraisler, T. Schmidt, S. Kümmel, and L. Kronik, “Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue”, J. Chem. Phys. 143, 104105 (2015).

  • 155.

    S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J. B. Neaton, L. Kronik, “Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory”, Phys. Rev. B (Rapid Comm.) 92, 081204(R) (2015).

  • 154.

    I. Azuri, E. Meirzadeh, D. Ehre, S. R. Cohen, A. M. Rappe, M. Lahav, I. Lubomirsky, and L. Kronik, “Unusually large Young's moduli of amino-acid molecular crystals”, Angew. Chem. Int’l Ed. 54, 13566 (2015).

  • 153.

    L. Sepunaru, S. Refaely-Abramson, R. Lovrinčić, Y. Gavrilov, P. Agrawal, Y. Levy, L. Kronik, I. Pecht, M. Sheves, and D. Cahen, “Electronic Transport via Homo-peptides: The Role of Side Chains and Secondary Structure”, J. Am. Chem. Soc. 137, 9617 (2015). Highlighted in Phys.org.

  • 152.

    (invited paper) T. Toledano, R. Garrick, O. Sinai, T. Bendikov, A. Haj-Yahia, K. Lerman, H. Alon, C. Sukenik, A. Vilan, L. Kronik, D. Cahen, “Effect of binding group on hybridization across the silicon/aromatic-monolayer interface”, J. Electr. Spectr. Relat. Phenom. (Special Issue on Organic Electronics) 204, 149 (2015).

  • 151.

    D. A. Egger, L. Kronik, and A. M. Rappe, “Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites”, Angew. Chem. Int’l Ed. 54, 12437 (2015).

  • 150.

    J. Berry, T. Buonassisi, D. A. Egger, G. Hodes, L. Kronik, Y.-L. Loo, I. Lubomirsky, S. R. Marder, Y. Mastai, J. S. Miller, D. B. Mitzi, Y. Paz, A. M. Rappe, I. Riess, B. Rybtchinski, O. Stafsudd, V. Stevanovic, M. F. Toney, D. Zitoun, A. Kahn, D. Ginley, D. Cahen, “Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges”, Adv. Mater. (Essay) 27, 5102 (2015).

  • 149.

    D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, “Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory”, Nano Lett. 15, 2448 (2015).

  • 148.

    E. Kraisler and L. Kronik, “Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density functional theory using the ensemble-generalization approach”, Phys. Rev. A 91, 032504 (2015).

  • 147.

    O. Sinai, O. T. Hofmann, P. Rinke, M. Scheffler, G. Heimel, and L. Kronik, “Multi-scale approach to the electronic structure of doped semiconductor surfaces”, Phys. Rev. B 91, 075311 (2015). Selected as “Editor’s suggestion”.

  • 146.

    V. Vlček, H. Eisenberg, G. Steinle-Neumann, L. Kronik, and R. Baer, “Deviations from piecewise linearity in the solid-state limit with approximate density functionals”, J. Chem. Phys. 142, 034107 (2015).

  • 145.

    S. Sharifzadeh, C. Y. Wong, H. Wu, B. L. Cotts, L. Kronik, N. S. Ginsberg, and J. B. Neaton, “Relating the physical structure and optoelectronic function of crystalline TIPS-pentacene”, Adv. Funct. Mater. (Special Issue on Computational Modeling of Organic Semiconductors) 25, 2038 (2015).

  • 143.

    D. Lüftner, S. Refaely-Abramson, M. Pachler, R. Resel, M. G. Ramsey, L. Kronik, and P. Puschnig, “Experimental and theoretical electronic structure of quinacridone”, Phys. Rev. B 90, 075204 (2014).

  • 142.

    I. Tamblyn, S. Refaely-Abramson, J. B. Neaton, and L. Kronik, “Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional”, J. Phys. Chem. Lett. 5, 2734 (2014).

  • 141.

    D. A. Egger and L. Kronik, “Role of Dispersive Interactions in Determining Structural Properties of Organic-Inorganic Halide Perovskites: Insights from First Principles Calculations”, J. Phys. Chem. Lett. 5, 2728 (2014).

  • 140.

    B. Feldman, T. Seideman, O. Hod, L. Kronik, “Real-space method for highly parallelizable electronic transport calculations”, Phys. Rev. B 90, 035445 (2014).

  • 139.

    T. Zelovich, L. Kronik, O. Hod, “State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions”, J. Chem. Theo. Comp. 10, 2927 (2014).

  • 138.

    L. Kronik and A. Tkatchenko, “Understanding molecular crystals with dispersion-inclusive density-functional theory: pair-wise corrections and beyond”, Acct. Chem. Research (Special Issue on DFT Elucidation of Materials Properties), Acc. Chem. Res. 47, 3208 (2014).

  • 137.

    R. Vardimon, T. Yelin, M. Klionsky, S. Sarkar, A. Biller, L. Kronik, O. Tal, “Probing the Orbital Origin of Conductance Oscillations in Atomic Chains”, Nano Lett. 14, 2988 (2014).

  • 136.

    A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, L. Kronik, “Infrared Absorption Spectrum of Brushite from First Principles”, Chem. Mater. 26, 2934 (2014).

  • 135.

    (invited paper) E. Kraisler and L. Kronik, “Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations”, J. Chem. Phys. (Special issue on Density Functional Theory) 140, 18A540 (2014).

  • 134.

    D. A. Egger, S. Weismann, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kümmel, J. B. Neaton, E. Zojer, L. Kronik, “Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional”, J. Chem. Theo. Comp. 10, 1934 (2014).

  • 133.

    T. Schmidt, E. Kraisler, L. Kronik, S. Kümmel, “One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation” Phys. Chem. Chem. Phys. 16, 14357 (2014).

  • 132.

    I. Leven, I. Azuri, L. Kronik, O. Hod, “Inter-layer Potential for Hexagonal Boron Nitride”, J. Chem. Phys. 140, 104106 (2014).

  • 131.

    (invited paper) T. Schmidt, E. Kraisler, A. Makmal, L. Kronik, S. Kümmel, “A self-interaction-free local hybrid functional: accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues”, J. Chem. Phys. (Special issue on Density Functional Theory) 140, 18A510 (2014).

  • 130.

    Y. Li, P. Doak, L. Kronik, J, B. Neaton, D. Natelson, “Voltage tuning of vibrational mode energies in single-molecule junctions”, PNAS 111, 1282 (2014).

  • 129.

    I. Azuri, L. Adler-Abramovich, E. Gazit, O. Hod, L. Kronik, “Why are diphenylalanine-based peptide nanostructures so rigid? Insights from first principles calculations”, J. Am. Chem. Soc. 136, 963 (2014).

  • 128.

    L. Kronik and Y. Morikawa, "Understanding the metal-molecule interface from first principles", in N. Koch, N. Ueno, and A. T. S. Wee, Ed., The Molecule-Metal Interface (Wiley-VCH, Weinheim, 2013), pp . 51-89.

  • 127.

    O. Cohen, L. Kronik, and A. Brandt, “Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation”, J. Chem. Theo. Comp. 9, 4744 (2013).

  • 126.

    O. Yaffe, S. Pujari, O. Sinai, A. Vilan, H. Zuilhof, A. Kahn, L. Kronik, H. Cohen and D. Cahen, “Effect of doping density on the charge rearrangement and interface dipole at the molecule-silicon interface”, J. Phys. Chem. C 117, 22422 (2013).

  • 125.

    O. Yaffe, T. Ely, R. Har-Lavan, D. Egger, S. Johnston, H. Cohen, L. Kronik, A. Vilan and D. Cahen, “Effect of Molecule-Surface Reaction Mechanism on the Electronic Characteristics and Photovoltaic Performance of Molecularly-Modified Si”, J. Phys. Chem. C 117, 22351 (2013).

  • 124.

    S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, L. Kronik, “Gap renormalization of molecular crystals from density functional theory”, Phys. Rev. B (Rapid Comm.) 88, 081204 (2013).

  • 123.

    P. Agrawal, A. Tkatchenko, and L. Kronik, “Pair-wise and many-body dispersive interactions coupled to an optimally-tuned range-separated hybrid functional", J. Chem. Theo. Comp. 9, 3473 (2013).

  • 122.

    S. Sharifzadeh, P. Darancet, L. Kronik, and J. B. Neaton, “Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene”, J. Phys. Chem. Lett. 4, 2197 (2013).

  • 121.

    O. Sinai and L. Kronik, ”Simulated doping of Si from first principles using pseudo-atoms, Phys. Rev. B 87, 235305 (2013).

  • 120.

    A. Karolewski, L. Kronik, and S. Kümmel “Using optimally-tuned range separated hybrid functionals in ground-state calculations: consequences and caveats”, J. Chem. Phys. 138, 204115 (2013).

  • 119.

    T. Yelin, R. Vardimon, N. Kuritz, R. Korytár, A. Bagrets, F. Evers, L. Kronik and O. Tal, “Atomically wired molecular junctions: Connecting a single organic molecule by chains of metal atoms”, Nano. Lett. 13, 1956 (2013).

  • 118.

    E. Kraisler and L. Kronik, “Piecewise linearity of approximate density functionals revisited: Implications for frontier orbital energies”, Phys. Rev. Lett. 110, 126403 (2013).

  • 117.

    E. Salomon, P. Amsalem, N. Marom, M. Vondracek, L. Kronik, N. Koch, and T. Angot, “Electronic structure of CoPc adsorbed on Ag(100): evidence for molecule-substrate interaction mediated by Co 3d orbitals", Phys. Rev. B 87, 075407 (2013).

  • 116.

    Y. Li, S. Calder, O. Yaffe, D. Cahen, H. Haick, L. Kronik, H. Zuilhof, “Hybrids of Organic Molecules and Flat, Oxide-Free Silicon: High-Density Monolayers, Electronic properties, and Functionalization", Langmuir (Feature Article) 28, 9920 (2012).

  • 115.

    T. Stein, J. Autschbach, N. Govind, L. Kronik and R. Baer, “Curvature and Frontier Orbital Energies in Density Functional Theory”, J. Phys. Chem. Lett. 3, 3740 (2012).

  • 114.

    S. Refaely-Abramson, S. Sharifzadeh, N, Govind, J. Autschbach, J. B. Neaton, R. Baer and L. Kronik, “Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional”, Phys. Rev. Lett. 109, 226405 (2012).

  • 113.

    F. Rissner, A. Natan, D. A. Egger, O. T. Hofmann. L. Kronik and E. Zojer, “Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units”, Org. Electr. 13, 3165 (2012).

  • 112.

    L. Kronik, T. Stein, S. Refaely-Abramson, R. Baer, “Excitation Gaps of Finite-Sized Systems from Optimally-Tuned Range-Separated Hybrid Functionals”, J. Chem. Theo. Comp. (Perspectives Article) 8, 1515 (2012).

  • 111.

    R. Viswanatha, D. Naveh, J. R. Chelikowsky, L. Kronik and D. D. Sarma, “Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals”, J. Phys. Chem. Lett. 3, 2009 (2012).

  • 110.

    S. Sharifzadeh, A. Biller, L. Kronik and J. B. Neaton, “Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles”, Phys. Rev. B 85, 125307 (2012).

  • 109.

    O. Yaffe, Y. Qi, L. Scheres, S. R. Puniredd, L. Segev, T. Ely, H. Haick, H. Zuilhof,A. Vilan, L. Kronik, A. Kahn, and D. Cahen, “Charge transport across metal/molecular (alkyl) monolayer-Si junctions is dominated by the LUMO level”, Phys. Rev. B 85, 045433 (2012).

  • 108.

    T. Aqua, H. Cohen, O. Sinai, V. Frydman, T. Bendikov, D. Krepel, O. Hod, L. Kronik and R. Naaman, “Role of backbone charge rearrangement in the bond-dipole and work function of molecular monolayers”, J. Phys. Chem. C 115, 24888 (2011).

  • 107.

    N. Marom, A. Tkatchenko, M. Rossi, V. Gobre, O. Hod, M. Scheffler and L. Kronik, “Dispersion interactions with density-functional theory: benchmarking semiempirical and interatomic pairwise corrected density functionals‏”, J. Chem. Theo. Comp. 7, 3944 (2011).

  • 106.

    N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky and L. Kronik, “Electronic Structure of Copper Phthalocyanine from G0W0 Calculations”, Phys. Rev. B 84, 195143 (2011).

  • 105.

    F. Rissner, D. A. Egger, A. Natan, T. Körzdörfer, S. Kümmel, L. Kronik, and E. Zojer, “Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units”, J. Am. Chem. Soc. 133, 18634 (2011).

  • 104.

    A. Biller, I. Tamblyn, J. B. Neaton and L. Kronik, “Electronic level alignment at a metal-molecule interface from a short-range hybrid functional”, J. Chem. Phys. 135, 164706 (2011).

  • 103.

    S. Refaely-Abramson, R. Baer and L. Kronik, "Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional”, Phys. Rev. B 84, 075144 (2011). Selected as “Editor’s suggestion”.

  • 102.

    N. Kuritz, T. Stein , R. Baer and L. Kronik, "Charge-transfer-like π → π* excitations in time-dependent density functional theory: a conundrum and its solution", J. of Chem. Theory and Comp. 7, 2408 (2011).

  • 101.

    N. Marom, A. Tkatchenko, S. Kapishnikov, L. Kronik and L. Leiserowitz, "Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations", Cryst. Growth & Design 11, 3332 (2011).

  • 100.

    A. Makmal, S. Kümmel, and L. Kronik, "Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: the case of LiF", Phys. Rev. A 83, 062512 (2011).

  • 99.

    K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. C. Curtarolo, "Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins", Adv. Mater. 23, 550 (2011).

  • 98.

    A. Landau, L. Kronik, and A. Nitzan, "Molecular conduction junctions: Intermolecular effects", in Perspectives of Mesoscopic Physics (World Scientific, Singapore, 2010), pp. 159-182.

  • 97.

    T. Stein, H. Eisenberg, L. Kronik, and R. Baer, "Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method", Phys. Rev. Lett. 105, 266802 (2010).

  • 96.

    N. Marom, J. Bernstein, J. Garel, A. Tkatchenko, E. Joselevich, L. Kronik, and O. Hod, "Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride", Phys. Rev. Lett. 105, 046801 (2010).

  • 95.

    A. Natan, N. Kuritz, and L. Kronik, "Polarizability, susceptibility, and dielectric constant of nano-scale molecular films: a microscopic view", Adv. Funct. Mater. 22, 2525 (2010).

  • 94.

    L. Kronik and N. Koch, "Electronic properties of organic-based Interfaces", Editorial article, MRS Bull. 35, 417 (2010).

  • 93.

    O. Yaffe, L. Scheres, L. Segev, A. Biller, I. Ron, E. Salomon, M. Giesbers, A. Kahn, L. Kronik, H. Zuilhof, A. Vilan, and D. Cahen, "Hg/Molecular Monolayer−Si Junctions: Electrical Interplay between Monolayer Properties and Semiconductor Doping Density", J. Phys. Chem. C 114, 10270 (2010).

  • 92.

    N. Marom, A. Tkatchenko, M. Scheffler, and L. Kronik, "Describing both dispersion interactions and electronic structure using density functional theory: the case of metal-phthalocyanine dimers", J. Chem. Theo. Comp. 6, 81 (2010).

  • 91.

    T. Stein, L. Kronik, and R. Baer, "Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles", J. Chem. Phys. 131, 244119 (2009).

  • 90.

    E. Capua, A. Natan, L. Kronik, and R. Naaman, "The Molecularly Controlled Semiconductor Resistor: How does it work?", ACS Appl. Mater. Interfaces 1, 2679 (2009).

  • 89.

    B. D. Schultz, N. Marom, D. Naveh, X. Lou, C. Adelmann, J. Strand, P. A. Crowell, L. Kronik, and C. J. Palmstrom, "Spin injection across the Fe/GaAs interface: Role of interfacial ordering", Phys. Rev. B. (Rapid Comm.) 80, 201309 (2009).

  • 88.

    A. Makmal, R. Armiento, E. Engel, L. Kronik, and S. Kümmel, "Examining the Role of Pseudopotentials in Exact-Exchange-Based Kohn-Sham Gaps", Phys. Rev. B. (Rapid Comm.) 80, 161204 (2009).

  • 87.

    A. Makmal, S. Kümmel, and L. Kronik, "Fully numerical all-electron solutions of the optimized effective potential equation for diatomic molecules", J. Chem. Theo. Comp. 5, 1731 (2009).

  • 86.

    A. Landau, L. Kronik, and A. Nitzan, "Cooperative effects in molecular conduction II: The semiconductor-metal-molecular junction", J. Phys. Chem. A 5, 535 (2009).

  • 85.

    T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, "When to trust photoelectron spectra from Kohn-Sham eigenvalues: the case of organic semiconductors", Phys. Rev. B (Rapid Comm.) 79, 201205 (2009).

  • 84.

    T. Stein, L. Kronik, and R. Baer, "Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory", J. Am. Chem. Soc. (Communications) 131, 2818 (2009).

  • 83.

    (invited paper) N. Marom and L. Kronik, "Density Functional Theory of Transition Metal Phthalocyanines. II: Electronic Structure of MnPc and FePc - Symmetry and Symmetry Breaking", Appl. Phys. A 95, 165 (2009). (Special Issue on Organic Materials for Electronic Applications)

  • 82.

    (invited paper) N. Marom and L. Kronik, "Density Functional Theory of Transition Metal Phthalocyanines. I: Electronic Structure of NiPc and CoPc- Self-Interaction Effects", Appl. Phys. A 95, 159 (2009). (Special Issue on Organic Materials for Electronic Applications).

  • 81.

    D. Naveh and L. Kronik, "Real-Space Pseudopotential method for Noncollinear Magnetism within Density Functional Theory", Solid State Comm. 149, 177 (2009).

  • 80.

    T. Levy Nahum, R. Mamlok-Naaman, A. Hofstein, and L. Kronik, "A new 'bottom-up' framework for teaching chemical bonding", J. Chem. Ed. 85, 1680 (2008).

  • 79.

    A. Natan, A. Benjamini, D. Naveh, L. Kronik, M. L. Tiago, S. P. Beckman, and J. R. Chelikowsky, "Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems", Phys. Rev. B 78, 075109 (2008).

  • 78.

    G. Diamant, E. Halahmi, L. Kronik, J. Levy, R. Naaman, and J. Roulston, "Integrated circuits based on nano-scale vacuum phototubes", Appl. Phys. Lett. 92, 262903 (2008).

  • 77.

    I. Magid, L. Burstein, O. Seitz, L. Segev, L. Kronik, and Y. Rosenwaks, "Electronic characterization of Si(100)-bound alkyl monolayers using Kelvin probe force microscopy", J. Phys. Chem. C 112, 7145-7151 (2008).

  • 76.

    N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, "Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study", J. Chem. Phys. 128, 164107 (2008).

  • 75.

    S. K. Sarkar, G. Hodes, L. Kronik, and H. Cohen, "Defect Dominated Charge Transport in Si-supported CdSe Nanoparticle Films", J. Phys. Chem. C 112, 6564-6570 (2008).

  • 74.

    A. Landau, L. Kronik, and A. Nitzan, "Cooperative effects in molecular conduction", J. Comp. Theo. Nanosci. 5, 535 (2008).

  • 73.

    S. Kümmel and L. Kronik, "Orbital-dependent density functionals: theory and applications", Rev. Mod. Phys. 80, 3 (2008).

  • 72.

    V. Bonacic-Koutecky, C. Buergel, L. Kronik, A. E. Kuznetsov, and R. Mitric, "Optical Properties of Small Silver Clusters Supported at MgO", Eur. Phys. J. D. 45, 471 (2007).

  • 71.

    A. Sitt, L. Kronik, S. Ismail-Beigi, and J. R. Chelikowsky, "Excited state forces within time-dependent density functional theory: a frequency domain approach", Phys. Rev. A 76, 054501 (2007).

  • 70.

    D. Naveh, L. Kronik, M. L. Tiago, and J. R. Chelikowsky, "Real-Space Pseudopotential method for Spin-Orbit Coupling within Density Functional Theory", Phys. Rev. B 76, 153407 (2007).

  • 69.

    A. Natan, L. Kronik, H. Haick, and R. Tung, "Electrostatic Properties of Ideal and Non-ideal Polar Organic Monolayers: Implications for Electronic Devices", Adv. Mater. 19, 4103 (2007).

  • 68.

    J. C. Woicik, M. Yekutiel, E. J. Nelson, N. Jacobson, P. Pfalzer, M. Klemm, S. Horn, and L. Kronik, "Chemical Bonding and Many-Body Effects in Site-Specific x-Ray Photoelectron Spectra of Corundum V2O3", Phys. Rev. B 76, 165101 (2007).

  • 67.

    O. Guliamov, A. I. Frenkel, L. D. Menard, R. G. Nuzzo, and L. Kronik, "Tangential Ligand-Induced Strain in Icosahedral Au13", J. Am. Chem. Soc. (Comm.) 129, 10978 (2007).

  • 66.

    O. Guliamov, L. Kronik, and J. M. L. Martin, "Polarizability of small carbon cluster anions from first principles", J. Phys. Chem. A 111, 2028 (2007).

  • 65.

    D. Deutsch, A. Natan, Y. Shapira, and L. Kronik, "Electrostatic properties of adsorbed polar molecules: Opposite behavior of a single molecule and a molecular monolayer", J. Am. Chem. Soc. 129, 2989 (2007).

  • 64.

    R. Gueta, A. Natan, L. Addadi, S. Weiner, K. Refson, and L. Kronik, "Local atomic order and infrared spectra of biogenic calcite", Angew. Chemie Int'l Ed. 46, 291 (2007).

  • 63.

    F. Amy, C.K. Chan, W. Zhao, J. Hyung, M. Ono, T. Sueyoshi, S. Kera, G. Nesher, A. Salomon, L. Segev, O. Seitz, H. Shpaisman, A. Schöll, M. Haeming, D. Cahen, L. Kronik, N. Ueno, E. Umbach, and A. Kahn, "Radiation damage to alkyl chain monolayers on semiconductor substrates investigated by electron spectroscopy", J. Phys. Chem. B 110, 21826 (2006).

  • 62.

    L. Segev, A. Salomon, A. Natan, D. Cahen, L. Kronik, F. Amy, C. K. Chan, and A. Kahn, "Electronic structure of Si(111)-bound alkyl monolayers: theory and experiment", Phys. Rev. B 74, 165323 (2006).

  • 61.

    A. Natan, L. Kronik, and Y. Shapira, "Computing surface dipoles and potentials of self-assembled monolayers from first principles", Appl. Surf. Sci. 252, 7608 (2006).

  • 60.

    D. Naveh and L. Kronik, "Spin-polarized Electronic structure of Mn-IV-V2 chalcopyrites", Phys. Stat. Solidi (b) 243, 2159 (2006).

  • 59.

    L. Kronik, A. Makmal, M. Tiago, M. M. G. Alemany, X. Huang, Y. Saad, and J. R. Chelikowsky, "PARSEC - the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures", Phys. Stat. Solidi. (b) (Feature Article) 243, 1063 (2006).

  • 58.

    N. Dori, M. Menon, L. Kilian, M. Sokolowski, L. Kronik, and E. Umbach, "Valence Electronic Structure of Gas Phase 3,4,9,10-perylene tetracarboxylic-acid-dianhydride : Experiment and Theory", Phys. Rev. B 73, 195208 (2006).

  • 57.

    A. Natan, Y. Zidon, Y. Shapira, and L. Kronik, "Cooperative effects and dipole formation at semiconductor and self-assembled-monolayer interfaces", Phys. Rev. B 73, 193310 (2006).

  • 56.

    S. Kümmel and L. Kronik, "Hyperpolarizabilities of molecular chains: a real space approach", Comput. Mater. Sci. 35, 321 (2006).

  • 55.

    O. Guliamov, L. Kronik, and K. A. Jackson, "Photoelectron spectroscopy as a structural probe of intermediate size clusters", J. Chem. Phys. 123, 204312 (2005).

  • 54.

    X. Huang, A. Makmal, J. R. Chelikowsky, and L. Kronik, "Size-dependent spintronic properties of dilute magnetic semiconductor nanocrystals", Phys. Rev. Lett. 94, 236801 (2005).

  • 53.

    G. Nesher, L. Kronik, and J. R. Chelikowsky, "Ab initio absorption spectra of Ge nanocrystals", Phys. Rev. B 71, 035344 (2005).

  • 52.

    S. Kümmel, L. Kronik, and J. P. Perdew, "Electrical response of molecular chains from density functional theory", Phys. Rev. Lett. 93, 213002 (2004).

  • 51.

    L. Kronik, M. Jain, and J. R. Chelikowsky, "Electronic structure and spin-polarization of MnGaP", Appl. Phys. Lett. 85, 2014 (2004).

  • 50.

    M. M. G. Alemany, M. Jain, J. R. Chelikowsky, and L. Kronik, "Real-space pseudopotential method for computing the electronic properties of periodic systems", Phys. Rev. B 69, 075101 (2004).

  • 49.

    L. Kronik and Y. Shapira, "Surface photovoltage spectroscopy of semiconductors", in Robert D. Guenther, Duncan G. Steel and Leopold Bayvel Ed., Encyclopedia of Modern Optics (Elsevier, Oxford, 2004), pp.36-43.

  • 48.

    J. R. Chelikowsky, L. Kronik, I. Vasiliev, M. Jain, and Y. Saad, "Using Real Space Pseudopotentials for the Electronic Structure Problem", in C. Le Bris, Ed., Handbook of Numerical Analysis - Volume X: Computational Chemistry (Elsevier, Amsterdam, 2003), pp. 613-637.

  • 47.

    W. R. Burdick, Y. Saad, L. Kronik, I. Vasiliev, M. Jain, and J. R. Chelikowsky, "Parallel Implementation of Time-Dependent Density Functional Theory", Computer Phys. Comm. 156, 22 (2003).

  • 46.

    J. R. Chelikowsky, L. Kronik, and I. Vasiliev, "Time dependent density functional theory for the optical spectra of molecules, clusters, and nanocrystals", J. Phys.: Condensed Matter 15, R1517 (2003).

  • 45.

    L. Kronik, R. Fromherz, E. Ko, G. Ganteför, and J. R. Chelikowsky, "Photoemission spectra of deuterated silicon clusters: experiment and theory", Eur. Phys. J. D. 24, 33 (2003).

  • 44.

    M. C. Troparevsky, L. Kronik, and J. R. Chelikowsky, "Optical properties of CdSe quantum dots", J. Chem. Phys. 119, 2284 (2003).

  • 43.

    M. Muñoz, T. M. Holden, F. H. Pollak, M. Kahn, D. Ritter, L. Kronik, and G. M. Cohen, "Optical Constants of In0.53Ga0.47As: Experiment and Modeling", J. Appl. Phys. 92, 5878 (2002).

  • 42.

    L. Kronik, R. Fromherz, E. Ko, G. Ganteför, and J. R. Chelikowsky, "Highest electron affinity as a predictor of cluster anion structures", Nature Materials (inaugural issue) 1, 49 (2002).

  • 41.

    L. Kronik, M. Jain, and J. R. Chelikowsky, "Electronic structure and spin-polarization of MnxGa1-xN", Phys. Rev. B (Rapid Communications) 66, 041203 (2002).

  • 40.

    J. C. Woicik, E. J. Nelson, L. Kronik, M. Jain, J. R. Chelikowsky, E. Heskett, L. Berman, and M. Herman, "Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile TiO2", Phys. Rev. Lett. 89, 077401 (2002).

  • 39.

    M. C. Troparevsky, L. Kronik, and J. R. Chelikowsky "Ab initio absorption spectra of CdSe clusters", Phys. Rev. B 65, 033311 (2002).

  • 38.

    M. Jain, L. Kronik, J. R. Chelikowsky, and V. V. Godlevsky, "Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors", Phys. Rev. B 64, 245205 (2001).

  • 37.

    L. Kronik, I. Vasiliev, M. Jain, and J. R. Chelikowsky, "Ab Initio structures and polarizabilities of sodium clusters", J. Chem. Phys. 115, 4322 (2001).

  • 36.

    M. Muñoz, F. H. Pollak, M. Kahn, D. Ritter, L. Kronik, and G. M. Cohen, "Burstein-Moss shift of n-doped In0.53Ga0.47As", Phys. Rev. B 63, 233302 (2001).

  • 35.

    J. C. Woicik, E. J. Nelson, T. Kendelewicz, P. Pianetta, M. Jain, L. Kronik, and J. R. Chelikowsky, "Partial density of occupied valence states by x-ray standing waves and high-resolution photoelectron spectroscopy", Phys. Rev. B 63 (rapid communications), 041403 (2001).

  • 34.

    L. Kronik and Y. Shapira, "Surface photovoltage spectroscopy of semiconductor structures: at the cross-roads of physics, chemistry, and electrical engineering", Surf. Interface Anal. (Special Issue on Optical Characterization Techniques) 31, 954 (2001).

  • 33.
    L. Kronik, I. Vasiliev, and J. R. Chelikowsky, "Ab initio calculations for structure and temperature effects on the polarizabilities of Nan(n20) clusters", Phys. Rev. B 62, 9992 (2000).
  • 32.

    I. Shalish, L. Kronik, G. Segal, Y. Shapira, M. Eizenberg, and J. Salzman, "Yellow luminescence and Fermi level pinning in GaN layers", Appl. Phys. Lett. 77, 987 (2000).

  • 31.

    I. Shalish, L. Kronik, G. Segal, Y. Shapira, S. Zamir, B. Meyler, and J. Salzman, "Grain-boundary-controlled transport in GaN layers", Phys. Rev. B 61, 15573 (2000).

  • 30.

    J.-F. Guillemoles, L. Kronik, D. Cahen, U. Rau, and H.-W. Schock, "Stability issues of Cu(In,Ga)Se2-based solar cells", J. Phys. Chem. B 104, 4849 (2000).

  • 29.

    L. Kronik, U. Rau, J.-F. Guillemoles, D. Braunger, H.-W. Schock, and D. Cahen, "Interface redox engineering of Cu(In,Ga)Se2-based solar cells: oxygen, sodium,and chemical bath effects", Thin Solid Films 361-362, 353 (2000).

  • 28.

    R. Cohen, L. Kronik, A. Vilan, A. Shanzer, Y. Rosenwaks, and D. Cahen, "Frontier orbital model of semiconductor surface passivation: Dicarboxylic acids on n- and p-GaAs", Adv. Mater. 12, 33 (2000).

  • 27.

    L. Kronik and Y. Shapira, "Surface photovoltage phenomena: theory, experiment, and applications", Surf. Sci. Rep. (complete issue) 37, 1-206 (1999).

  • 26.

    R. Cohen, L. Kronik, A. Shanzer, D. Cahen, A. Liu, Y. Rosenwaks, J. Lorenz and A. B. Ellis, "Molecular Control over Semiconductor Surface Electronic Properties:  Dicarboxylic Acids on CdTe, CdSe, GaAs, and InP", J. Am. Chem. Soc. 121, 10545 (1999).

  • 25.

    D. Gal, Y. Mastai, G. Hodes, and L. Kronik, "Band gap determination of semiconductor powders via surface photovoltage spectroscopy", J. Appl. Phys. 86, 5573 (1999).

  • 24.

    S. Bastide, D. Gal, D. Cahen, and L. Kronik, "Surface Photovoltage Measurements in Liquids", Rev. Sci. Instrum. 70, 4032 (1999).

  • 23.

    J.-F. Guillemoles, U. Rau, L. Kronik, A. Jasenek, H.-W. Schock, and D. Cahen, "Cu(In,Ga)Se2 solar cells: Device stability based on chemical flexibility", Adv. Mater. 11, 957 (1999).

  • 22.

    U. Rau, D. Braunger, R. Herberholz, H.-W. Schock, J.-F. Guillemoles, L. Kronik, and D. Cahen, "Oxygenation and air-annealing effects on the electronic properties o Cu(In,Ga)Se2 films and devices", J. Appl. Phys. 86, 497 (1999).

  • 21.

    I. Shalish, L. Kronik, G. Segal, Y. Shapira, Y. Rosenwaks, U. Tisch, and J. Salzman, "Yellow luminescence and related deep levels in unintentionally doped GaN films", Phys. Rev. B 59, 9748 (1999).

  • 20.

    O. B. Aphek, L. Kronik, M. Leibovitch, and Y. Shapira, "Quantitative assessment of the photosaturation technique", Surf. Sci. 409, 485 (1998).

  • 19.

    L. Kronik, N. Ashkenasy, M. Leibovitch, E. Fefer, Y. Shapira, S. Gorer, and G. Hodes, "Surface states and photovoltaic effects at CdSe quantum dot films", J. Electrochem. Soc. 145, 1748 (1998).

  • 18.

    L. Kronik, D. Cahen, and H.-W. Schock, "Effects of sodium on Polycrystalline Cu (In, Ga) Se2 and Its Solar Cell Performance", Adv. Mater. 10, 31 (1998).

  • 17.

    L. Kronik, B. Mishori, E. Fefer, Y. Shapira, and W. Riedl, "Quality control and characterization of Cu(In,Ga)Se2-based thin film solar cells by surface photovoltage spectroscopy", Solar En. Mater. Sol. Cells. 51, 21 (1998).

  • 16.

    E. Halahmi, O. Levi, L. Kronik, and R. L. Boxman, "Development of latent fingerprints using a corona discharge", J. Forensic Sciences 42, 833 (1997).

  • 15.

    E. Fefer, L. Kronik, M. Leibovitch, Y, Shapira, and W. Riedl, "In-situ monitoring of surface chemistry and charge transfer at semiconductor surfaces", Appl. Surf. Sci. 104-105, 61 (1996).

  • 14.

    M. Leibovitch, L. Kronik, B. Mishori, Y. Shapira. C. M. Hanson, and A. R. Clawson, "Determining band offsets using surface photovoltage spectroscopy: The InP/In0.53Ga0.47As heterojunction", Appl. Phys. Lett. 69, 2587 (1996).

  • 13.

    M. Leibovitch, P. Ram, L. Malikova, F. H. Pollak, J. L. Freeouf, L. Kronik, B. Mishori, Y. Shapira, A. R. Clawson, and C. M. Hanson, "Reflection anisotropy spectroscopy, surface photovoltage spectroscopy, and contactless electroreflectance investigation of the InP/In0.53Ga0.47As(001) heterojunction system", J. Vac. Sci. Technol. B14, 3089 (1996).

  • 12.

    E. Moons, D. Gal, J. Beier, G. Hodes, D. Cahen, L. Kronik, L. Burstein, B. Mishori, Y. Shapira, D. Hariskos and H.-W. Schock, "Effect of air annealing on the electronic properties of CdS/Cu(In,Ga)Se2 solar cells", Solar En. Mater. Sol. Cells 43, 73 (1996).

  • 11.

    M. Leibovitch, L. Kronik, E. Fefer, L. Burstein, V. Korobov, and Y. Shapira, "Surface photovoltage spectroscopy of thin films", J. Appl. Phys. 79, 8549 (1996).

  • 10.

    E. Halahmi and L. Kronik, "Color corona discharge images", IEEE Trans. Plasma Sci. (special issue on "Images in plasma science") 24, 87 (1996).

  • 9.

    N. Bachrach-Ashkenasy, L. Kronik, Y. Shapira, Y. Roesnwaks, M. C. Hanna, M. Leibovitch, and P. Ram, "Surface photovoltage spectroscopy of quantum wells and superlattices", Appl. Phys. Lett. 68, 879 (1996).

  • 8.

    L. Kronik, L. Burstein, M. Leibovitch, Y. Shapira, D. Gal, E. Moons, J. Beier, G. Hodes, D. Cahen, D. Hariskos, R. Klenk, and H.-W. Schock, "Band diagram of the polycrystalline CdS/Cu(In,Ga)Se2 heterojunction", Appl. Phys. Lett. 67, 1405 (1995).

  • 7.

    L. Kronik, M. Leibovitch, E. Fefer, V. Korobov and Y. Shapira, "Electronic Characterization of Heterojunctions by Surface Potential Monitoring", J. Electron. Mater. 24, 893 (1995).

  • 6.

    L. Kronik, M. Leibovitch, E. Fefer, L. Burstein, and Y. Shapira, "Quantitative Surface Photovoltage Spectroscopy of Semiconductor Interfaces", J. Electron. Mater. 24, 379 (1995).

  • 5.

    M. Leibovitch, L. Kronik, E. Fefer, V. Korobov, and Y. Shapira, "Constructing band diagrams of semiconductor heterojunctions", Appl. Phys. Lett. 66, 457 (1995).

  • 4.

    M. Leibovitch, L. Kronik, E. Fefer, and Y. Shapira, "Distinction between surface and bulk states in surface-photovoltage spectroscopy", Phys. Rev. B 50, 1739 (1994).

  • 3.

    L. Kronik, G. Khermosh, M. Cohen, and S. Ruschin, "Effects of mirror jitter and loss modulation in Q switched lasers: A state space analysis", Appl. Opt. 33, 344 (1994).

  • 2.

    L. Kronik and Y. Shapira, "New approach to quantitative surface photovoltage spectroscopy analysis", J. Vac. Sci. Technol. A 11, 3081 (1993).

  • 1.

    L. Kronik, L. Burstein, Y. Shapira, and M. Oron, "Laser surface photovoltage spectroscopy: A new tool for the determination of surface state distributions", Appl. Phys. Lett. 63, 60 (1993).

  • 272.

    M. Hartstein, G. Ohad, and L. Kronik, “Predicting the color polymorphism of ROY from a time-dependent optimally-tuned screened range-separated hybrid functional”, J. Chem. Theo. Comp., in press (2024).

  • 271.

    A.Champagne, M. Camarasa-Gómez, F. Ricci, L. Kronik, and J. B. Neaton, “Strongly-bound excitons and anisotropic linear absorption in monolayer graphullerene”. Nano Lett., in press (2024).

  • 270.

    W. Cao, S. Deb, M. Vizner Stern, N. Raab, M. Urbakh, O. Hod, L. Kronik, M. Ben Shalom, “Polarization Saturation in Multi-layered Interfacial Ferroelectrics”, Adv. Mater., in press (2024).

  • 269.

    Y.-C. Leem, Z. Fang, C. Lee, N.-Y. Kim, W. Liu, S.-P. Cho, C. Kim, Y. Wang, Z. Ji, L. Kronik, A. M. Rappe, S.-Y. Yim, R. Agarwal, “Optically-triggered emergent mesostructures in monolayer WS2”, Nano Lett., 24, 5395-5672 (2024).

  • 268.

    S. S. Atri, W. Cao, B. Alon, N. Roy, M. Vizner Stern, V. Falko, M. Goldstein, L. Kronik, M. Urbakh, O. Hod, M. Ben Shalom, “Spontaneous Electric Polarization in Graphene Polytypes”, Adv. Phys. Research, 3, 2300095 (2024).

  • 267.

    A. Niazov-Elkan, M. Shepelenko, L. Alus, M. Kazes, K. Rechav, G. Leitus, A.-E. Kossoy, Y. Feldman, L. Kronik, P. G. Vekilov, and D. Oron, “Surface-guided crystallization of xanthine derivatives for optical metamaterial applications”, Adv. Mater. 36, 2306996 (2024).

  • 266.

    G. Ohad, S. E. Gant, D. Wing, J. B. Haber, M. Camarasa-Gómez, F. Sagredo, M. R. Filip, J. B. Neaton, and L. Kronik, “Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals”, Phys. Rev. Materials 7, 123803 (2023).

  • 265.

    B.-E. Cohen, R. Alafi, J. Beinglass, A. Shpatz Dayan, O. Goldberg, S. Gold, I. Balberg, L. Kronik, L. Etgar, O. Millo, and D. Azulay, “In-gap states and carrier recombination in quasi-2D perovskite  films”, Solar RRL 7, 2300813 (2023).

  • 264.

    N. Manukovsky, G. Kamieniarz, and L. Kronik, “Spin state and magnetic coupling in polynuclear Ni(II) complexes from density functional theory: is there an optimal amount of Fock exchange?”, J. Chem. Phys. 159, 154103 (2023). Special Issue in honor of Prof. John Perdew.

  • 263.

    W. Jiang, R. Sofer, X. Gao, A. Tkatchenko, L. Kronik, W. Ouyang, M. Urbakh, O. Hod, “Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides”, J. Phys.Chem. A 127 ,9820 (2023). Special Issue in honor of Prof. Gustavo Scuseria.

  • 262.

    M. Camarasa-Gómez, A. Ramasubramaniam, J. B. Neaton, L. Kronik, “Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials”, Phys. Rev. Materials 7, 104001 (2023).

  • 261.

    S. Caicedo-Dávila, P. Caprioglio, F. Lehmann, S. Levcenco, M. Stolterfoht, D. Neher, L. Kronik, D. Abou-Ras, “Effects of Quantum and Dielectric Confinement on the Emission of Cs-Pb-Br Composites”, Adv. Functional Materials 33, 2305240 (2023).

  • 260.

    F. Brivio, A. M. Rappe, L. Kronik, and D. Ritter, “Two-dimensional carrier gas at a polar interface without surface band gap states: A first principles perspective”, Appl. Phys. Lett. 123, 022104 (2023). Selected as Editor's Pick.

  • 259.

    Y. Yang, G. Prokopiou, T. Qiu, A. M. Schankler, A. M. Rappe, L. Kronik, and R. A. DiStasio Jr., “Range-Separated Hybrid Functional Pseudopotentials”, Phys. Rev. B 108, 165142 (2023). Selected as "Editors' Suggestion".

  • 258.

    D. Roller, A. M. Rappe, L. Kronik, and O. Hellman, “Finite difference interpolation for reduction of grid-related errors in real-space pseudopotential density functional theory”, J. Chem. Theo. Comput. 19, 3889 (2023).

  • 257.

    S. Zuri, A. Shapiro, L. Kronik, and E. Lifshitz, “Uncovering Multiple Intrinsic Chiral Phases in (PEA)2PbI4 halide Perovskites”, J. Phys. Chem. Lett. 14, 2901 (2023).

  • 255.

    R. A. Kerner, A. V. Cohen, Z. Xu, A. R. Kirmani, S. Y. Park, S. P. Harvey, J. P. Murphy, R. C. Cawthorn, N. C. Giebink, J. M. Luther, K. Zhu, J. J. Berry, L. Kronik, and B. P. Rand, “Electrochemical Doping of Halide Perovskites by Noble Metal Interstitial Cations”, Adv. Materials 35, 2302206 (2023).

  • 254.

    A. Mizrahi, S. Bhowmik, A. Manna, W. Sinha, A. Kumar, M. Saphier, A. Mahammed, M. Patra, N. Fridman, I. Zilbermann, L. Kronik, and Z. Gross, “Electronic Coupling and Electrocatalysis in Redox Active Fused Iron Corrole”, Inorg. Chem. 61, 20725 (2022).

  • 253.

    S. Deb, W. Cao, N. Raab, K. Watanabe, T. Taniguchi, M. Goldstein, L. Kronik, M. Urbakh, O. Hod, and M. Ben Shalom, “Cumulative Polarization in Conductive Interfacial Ferroelectrics”, Nature 612, 465 (2022).

  • 252.

    M. Banafsheh, T. A. Wesolowski, T. Gould, L. Kronik, and D. A. Strubbe, "Nuclear cusps and singularities in the nonadditive kinetic potential bifunctional from analytical inversion", Phys. Rev. A 106, 042812 (2022).

  • 251.

    G. Ohad, D. Wing, S. E. Gant, A. V. Cohen, J. B. Haber, F. Sagredo, M. R. Filip , J. B. Neaton, and L. Kronik "Band gaps of halide perovskites from  a Wannier-localized optimally tuned screened range-separated hybrid functional", Phys. Rev. Materials 6, 104606 (2022).

  • 249.

    I. Biran, L. Houben, H. Weismann, M. Hildebrand, L. Kronik, and B. Rybtchinski, “Real-space crystallography by low-dose focal-series TEM imaging of organic materials with near-atomic resolution”, Adv. Materials 34, 2202088 (2022).

  • 248.

    S. E. Gant, J. B. Haber, M. R. Filip, F. Sagredo, D. Wing, G. Ohad, L. Kronik, and J. B. Neaton, “An Optimally-Tuned Starting Point for Single-Shot GW Calculations of Solids”, Phys. Rev. Materials 6, 053802 (2022).

  • 247.

    G. Prokopiou, M. Hartstein, N. Govind, and L. Kronik, “An optimal tuning perspective of range-separated double hybrid functionals”, J. Chem. Theo. Comp. 18, 2331 (2022).

  • 246.

    T. Gould, Z. Hashimi, L. Kronik, and S. G. Dale, “Single Excitation Energies Obtained from the Ensemble ‘HOMO−LUMO Gap’: Exact Results and Approximations”, J. Phys. Chem. Lett. 13, 2452 (2022).

  • 245.

    M. Shepelenko, A. Hirsch, N. Varsano, F. Beghi, L. Addadi, L. Kronik, and L. Leiserowitz, “Polymorphism, Structure, and Nucleation of Cholesterol.H2O at Aqueous Interfaces and Pathological Media: a Computational Perspective”, J. Am. Chem. Soc. 144, 5304 (2022).

  • 243.

    M. Hildebrand, D. Holst, T. Bender, L. Kronik, “Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides”, Adv. Theory Simul. 5, 2100400 (2022).

  • 242.

    R. Garrick, L. Kronik, and T. Gould, “Adiabatic Connection for Range-Separated Hybrid Functionals”, Adv. Theory Simul. 5, 2100550 (2022).

  • 241.

    D. Cahen, L. Kronik, and G. Hodes, “Are Defects in Lead-Halide Perovskites Healed, Tolerated, or both?”, ACS Energy Lett. 6, 4108 (2021).

  • 240.

    W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod, “Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide”, J. Chem. Theory. Comp. 17, 7237 (2021).

  • 239.

    D. Wing, G. Ohad, J. B. Haber, M. R. Filip, S. E. Gant, J. B. Neaton, and L. Kronik, “Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional”, PNAS 118 e2104556118 (2021)See also PNAS commentary.

  • 238.

    T. Gould, L. Kronik, and S. Pittalis, “Double excitations in molecules from ensemble density functionals: theory and approximations”, Phys. Rev. A 104, 022803 (2021).

  • 237.

    K.-H. Liou, A. Biller, L. Kronik, and J. R. Chelikowsky, “Space-Filling Curves for Real-Space Electronic Structure Calculations”, J. Chem. Theory. Comp. 17, 4039 (2021).

  • 236.

    L. Kronik and A. M. Rappe, “Hydrogen Freedom Linked to Perovskite Efficiency”, Nature Materials (News & Views) 19, 914 (2021).

  • 235.

    M. Antkowiak, M. C. Majee, M. Maity, D. Mondal, M. Kaj, M. Lesiów, A. Bieńko, L. Kronik, M. Chaudhury, G. Kamieniarz, “Generalized Heisenberg-Type Magnetic Phenomena in Coordination Polymers with Nickel-Lanthanide Dinuclear Units”, J. Phys. Chem. C (Special Issue in honor of Prof. D. D. Sarma) 125, 11182 (2021).

  • 234.

    D. Shin, F. Zu, A. V. Cohen, Y. Yi, L. Kronik, and N. Koch,”Mechanism and time-scales of reversible p-doping of methylammonium lead triiodide by oxygen”, Adv. Materials 33, 2100211 (2021).

  • 233.

    D. R. Ceratti, A. Cohen, R. Tenne, Y. Rakita, L. Snarski, L. Cremonesi, I. Rosenhek-Goldian, I. Kaplan-Ashiri, T. Bendikov, V. Kalchenko, M. Elbaum, M. A. C. Potenza, L. Kronik, G. Hodes, and D. Cahen, “The pursuit of stability in halide perovskites: the monovalent cation and the key for surface and bulk self-repair”, Materials Horizons 8, 1570 (2021).

  • 232.

    T. Gould and L. Kronik, “Ensemble generalized Kohn-Sham theory: the good, the bad, and the ugly”, J. Chem. Phys. 154, 094125 (2021). Selected as “Editor’s pick”.

  • 231.

    R. T. Tung and L. Kronik, “Fermi Level Pinning for Zincblende Semiconductors Explained with Interface Bonds”, Phys. Rev. B 103, 085301 (2021).

  • 230.

    R. T. Tung and L. Kronik, "Quantitative explanation of the Schottky barrier height", Phys. Rev. B 103, 035304 (2021).

  • 229.

    D. Wing, J. B. Neaton, and L. Kronik, “Time-dependent density functional theory of narrow band gap semiconductors using a screened range-separated hybrid functional”, Adv. Theory Simul. 3, 2000220 (2020).

  • 228.

    A. K. Mondal, N. Brown, S. Mishra, P. Makam, D. Wing, Y. Wiesenfeld, G. Leitus, L. J. W. Shimon, R. Carmieli, D. Ehre, G. Kamieniarz, J. Fransson, O. Hod, L. Kronik, E. Gazit, and R. Naaman, “Long-Range Spin-Selective Transport in Chiral Metal-Organic Crystals with Temperature-Activated Magnetization”, ACS Nano 14, 16624 (2020).

  • 227.

    D. Wing, J. Strand, T. Durrant, A. L. Shluger, and L. Kronik, “Role of long-range exact exchange in polaron charge transition levels: The case of MgO”, Phys. Rev. Materials 4, 083808 (2020).

  • 225.

    T. Qiu, L. Kronik, and A. M. Rappe, “A General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations”, J. Chem. Theory. Comp. 16, 4327 (2020).

  • 224.

    G. Prokopiou, J. Autschbach, and L. Kronik, “Assessment of the performance of optimally-tuned range-separated hybrid functionals for nuclear magnetic shielding calculations”, Adv. Theory Simul., 3, 2000083 (2020).

  • 223.

    R. Garrick, A. Natan, T. Gould, and L. Kronik, “Exact Generalized Kohn-Sham Theory for Hybrid Functionals”, Phys. Rev. X 10, 021040 (2020).

  • 222.

    I. Azuri, Md. E. Ali, K. Tarafder, P. M. Oppeneer, and L. Kronik, “Fe-porphyrin on Co(001) and Cu(001): A comparative dispersion-augmented density functional theory study”, Isr. J. Chem. (Special Issue on Computational Materials Science from First Principles) 60, 870 (2020).

  • 221.

    M. Shepelenko, Y. Feldman, L. Leiserowitz, L. Kronik, “Order and disorder in calcium oxalate monohydrate: insights from first-principles calculations”, Cryst. Growth Design (Special Issue in honor of Prof. Joel Bernstein) 20, 858 (2020).

  • 220.

    W. Ouyang, I. Azuri, D. Mandelli, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod, “Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects”, J. Chem. Theo. Comp. 16, 666 (2020).

  • 219.

    Zhang, A. Hirsch, G. Shmul, L. Avram, N. Elad, V. Brumfeld, I. Pinkas, Y. Feldman, R. Ben Asher, B. A. Palmer, L. Kronik, L. Leiserowitz, S. Weiner, and L. Addadi, “Guanine and 7,8-dihydroxanthopterin reflecting crystals in the zander fish eye: crystal locations, compositions, and structures, J. Am. Chem. Soc. 141, 19736 (2019).

  • 218.

    A. N. Pal, D. Li, S. Sarkar, S. Chakrabarti, A. Vilan, L. Kronik, A. Smogunov, and O. Tal, “Nonmagnetic single-molecule spin-filter based on quantum interference”, Nature Comm. 10, 5565 (2019).

  • 217.

    V. Basavalingappa, S. Bera, B. Xue, I. Azuri, Y. Tang, K. Tao, L. J. W. Shimon, M. R. Sawaya, S. Kolusheva, D. S. Eisenberg, L. Kronik, Y. Cao, G. Wei, and E. Gazit, “Mechanically Rigid Supramolecular Assemblies Formed from an Fmoc-Guanine Conjugated Peptide Nucleic Acid”, Nature Comm. 10, 5256 (2019).

  • 216.

    N. Kramer, S. Sarkar, L. Kronik, and N. Ashkenasy, “Systematic modification of the indium tin oxide work function via side-chain modulation of an amino-acid functionalization layer”, Phys. Chem. Chem. Phys. 21, 21875 (2019).

  • 215.

    T. Gould, S. Pittalis, J. Toulouse, E. Kraisler, and L. Kronik, “Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory”, Phys. Chem. Chem. Phys. 21, 19805 (2019). Selected as a 2019 PCCP "Hot Paper" and Editor’s Choice.

  • 214.

    S. Weismann, M. Antkowiak, B. Brzostowski, G. Kamieniarz, L. Kronik, “Accurate magnetic couplings in chromium-based molecular rings from broken-symmetry calculations within density functional theory", J. Comput. Theo. Chem. 15, 4885 (2019).

  • 213.

    A. Ramasubramaniam, D. Wing, L. Kronik, “Transferable screened range-separated hybrids for layered materials: the cases of MoS2 and h-BN”, Phys. Rev. Materials 3, 084007 (2019).

  • 212.

    E. Wruss, G. Prokopiou, L. Kronik, E. Zojer, O. T. Hofmann, and D. A. Egger, “Magnetic Configurations of Open-Shell Molecules on Metals: the case of CuPc and CoPc on silver”, Phys. Rev. Materials 3, 086002 (2019).

  • 211.

    A. V. Cohen, D. A. Egger, A. M. Rappe, and L. Kronik, “Breakdown of the static picture of defect energetics in halide perovskites: the case of the Br vacancy in CsPbBr3”, J. Phys. Chem. Lett. 10, 4490 (2019).

  • 210.

    S. Caicedo-Davila, H. Funk, R. Lovrinčić, C. Müller, M. Sendner, O. Cojocaru-Mirédin, F. Lehmann, R. Gunder, A. Franz, S. Levcenco, A. V. Cohen, L. Kronik, B. Haas, C. T. Koch, and D. Abou-Ras, “Spatial phase distributions in solution-based and evaporated Cs-Pb-Br thin films”, J. Phys. Chem. C 123, 17666 (2019).

  • 209.

    D. Wing, J. B. Haber, R. Noff, B. Barker, D. A. Egger, A. Ramasubramaniam, S. G. Louie, J. B. Neaton, and L. Kronik, “Comparing Time-Dependent Density Functional Theory with Many-Body Perturbation Theory for Semiconductors: Screened Range Separated Hybrids and the GW plus Bethe-Salpeter Approach”, Phys. Rev. Materials 3, 064603 (2019).

  • 208.

    A. Hirsch, B. A. Palmer, A. Ramasubramaniam, P. A. Williams, K. D. M. Harris, B. Pokroy, S. Weiner, L. Addadi, L. Leiserowitz, and L. Kronik, "Structure and morphology of light-reflecting synthetic and biogenic polymorphs of isoxanthopterin: A comparison", Chem. Mater. 31, 4479 (2019).

  • 207.

    R. T. Tung and L. Kronik, “’Bulk-like’ band offset mystery solved through energy minimization: lessons from perovskite oxide heterojunctions”, Phys. Rev. B 99, 115302 (2019).

  • 206.

    F. Zu, P. Amsalem, D. A. Egger, R. Wang, C. M. Wolff, H. Fang, M. A. Loi, D. Neher, L. Kronik, S. Duhm, and N. Koch, “Constructing CH3NH3PbI3 and CH3NH3PbBr3 perovskite thin film electronic structure from single crystal band structure measurements”, J. Phys. Chem. Lett. 10, 601 (2019).

  • 205.

    S. Bhandari, M. S. Cheung, E. Geva, L. Kronik, and B. D. Dunietz, “Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals”, J. Chem. Theo. Comput. 146287 (2018).

  • 203.

    B. Shi, S. Weissman, F. Bruneval, L. Kronik, and Serdar Öğüt, “Photoelectron Spectra of Copper Oxide Cluster Anions from First Principles Methods”, J. Chem. Phys. 149, 064306 (2018).

  • 202. D. Manna, J. Blumberger, J. M. L. Martin, and L. Kronik, "Prediction of electronic coupling for molecular charge transfer using optimally-tuned range-separated hybrid functionals", Mol. Phys. (Special Issue in honor of Dr. Michael Baer) 116, 2497 (2018).
  • 201.

    R. Baer and L. Kronik, “Time-Dependent Generalized Kohn-Sham Theory”, Eur. Phys. J. B (Special Issue in Honor of Prof. Hardy Gross) 91, 170 (2018).

  • 200.

    K. Banerjee-Ghosh, O. Ben Dor, F. Tassinari, E. Capua, S. Yochelis, A. Capua, S.-H. Yang, S. S. P. Parkin, S. Sarkar, L. Kronik, L. T. Baczewski, R. Naaman, and Y. Paltiel, “Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates”, Science 360, 1331 (2018). Highlighted by Chemical & Engineering News and Physics Today

  • 199.

    A. K. Manna, S. Refaely-Abramson, A. M. Reilly, A. Tkatchenko, J. B. Neaton, and L. Kronik, “Quantitative prediction of optical absorption in molecular solids from an optimally-tuned screened range-separated hybrid functional”, J. Chem. Theo. Comp. 14, 2919 (2018).

  • 198.

    T. Gould, L. Kronik, and S. Pittalis, “Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory”, J. Chem. Phys. 148, 174101 (2018).

  • 197.

    I. V. Kabakova, I. Azuri, Z. Chen, P. K. Nayak, H. J. Snaith, L. Kronik, C. Paterson, A. A. Bakulin, and D. A. Egger, “The Effect of Ionic Composition on Acoustic Phonon Speeds in Hybrid Perovskites from Brillouin Spectroscopy and Density Functional Theory”, J. Mater. Chem. C 6, 3861 (2018).

  • 196.

    S. Sarkar, J. Yang, L. Z. Tan, A. M. Rappe, and L. Kronik, "Molecule-Adsorbed Topological Insulator and Metal Surfaces: a Comparative First Principles Study", Chem. Mater. 30, 1849 (2018).

  • 195.

    B. A. Palmer, A. Hirsch, V. Brumfeld, E. D. Aflalo, I. Pinkas, A. Sagi, S. Rozenne, D. Oron, L. Leiserowitz, L. Kronik, S. Weiner and L. Addadi, “Optically functional isoxanthopterin crystals in the mirrored eyes of decapod crustaceans”, PNAS 115, 2299 (2018).

  • 193.

    C. Guo, S. Sarkar, S. Refaely-Abramson, D. A. Egger, T. Bendikov, K. Yonezawa,Y. Suda, T. Yamaguchi, I. Pecht, S. Kera, N. Ueno, M. Sheves, L. Kronik, D. Cahen, “Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer”, Phys. Chem. Chem. Phys. 20, 6860 (2018)Selected as a 2018 PCCP "Hot Paper".

  • 191.

    I. Azuri, A. Hirsch, A. M. Reilly, A. Tkatchenko, S. Kendler, O. Hod, and L. Kronik, “Terahertz Spectroscopy of 2,4,6-trinitrotoluene Molecular Solids from First Principles”, Beilstein J. Org. Chem. (Special Issue on Dispersion Interactions) 14, 381 (2018).

  • 190.

    H. Alon, R. Garrick, S. P. Pujari, T. Toledano, O. Sinai, N. Klein-Kedem, T. Bendikov, J. Baio, T. Weidner, H. Zuilhof, D. Cahen, L. Kronik, C. N. Sukenik, and A. Vilan, “Effect of internal heteroatoms on level alignment at metal/molecular monolayer/Si interfaces”, J. Phys. Chem. C 122, 3312 (2018).

  • 189.

    T. Rangel, A. Rinn, S. Sharifzadeh, F. H. da Jornada, A. Pick, S. G. Louie, G. Witte, L. Kronik, J. B. Neaton, S. Chatterjee, “Low-lying excited-states in crystalline perylene”, PNAS 115, 284 (2018).

  • 188.

    (invited article) G. Prokopiou and L. Kronik, “Spin-state energetics of Fe complexes from an optimally-tuned range-separated hybrid functional”, Eur. J. Chem. (Special Issue on Spin States and Reactivity), 24, 5173 (2018). Selected as "Hot Paper".

  • 187.

    R. T. Tung and L. Kronik, “Charge Density and Band Offsets at Heterovalent Semiconductor Interfaces”, Adv. Theory & Simul. 1, 1700001 (2018).

  • 186.

    L. Adler-Abramovich, Z. Arnon, X.-M. Sui, I. Azuri, H. Cohen, O. Hod, L. Kronik, L. J. W. Shimon, H. D. Wagner, And E. Gazit, “Bioinspired Flexible and Tough Layered Peptide Crystals”, Advanced Materials 30, 1704551 (2018).

  • 185.

    T. Maaravi, I. Leven, I. Azuri, L. Kronik, and O. Hod, “Interlayer Potential for Homogeneous Graphene and Hexagonal Boron Nitride Systems: Reparameterization for Many-Body Dispersion Effects”, J. Phys. Chem. C, 121, 22826 (2017).

  • 184.

    X. Wu, L. Z. Tan, X. Shen, T. Hu, K. Miyata, M. T. Trinh, R. Li, R. Coffee, S. Liu, D. A. Egger, I. Makasyuk, Q. Zheng, A. Fry, J. S. Robinson, M. D. Smith, B. Guzelturk, H. I. Karunadasa, X. Wang, X.-Y. Zhu, L. Kronik, A. M. Rappe, and A. Lindenberg, “Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites”, Science Advances 3, 1602388 (2017).

  • 183.

    I. E. Brumboiu, G. Prokopiou, L. Kronik, and B. Brena, “Valence Electronic Structure of Cobalt Phthalocyanine from an Optimally Tuned Range-Separated Hybrid Functional”, J. Chem. Phys. 147, 044301 (2017).

  • 182.

    Z. Zheng, D. A. Egger, J.-L. Brédas, L. Kronik, and V. Coropceanu, “Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional”, J. Phys. Chem. Lett. 8, 3277 (2017).

  • 181.

    A. Hirsch, B. A. Palmer, N. Elad, D. Gur, S. Weiner, L. Addadi, L. Kronik, and L. Leiserowitz, “Biologically controlled morphology and twinning in guanine crystals”, Angew. Chem. Int’l Ed. 56, 9420 (2017).

  • 180.

    O. Yaffe, Y. Guo, L. Z. Tan, D. A. Egger, T. Hull, C. C. Stoumpos, F. Zheng, T. F. Heinz, L. Kronik, M. G. Kanatzidis, J. S Owen, A. M. Rappe, M. A. Pimenta, and L. E. Brus, “Local polar fluctuations in lead halide perovskite crystals”, Phys. Rev. Lett. 118, 136001 (2017).

  • 179.

    (invited article) T. Zelovich, T. Hansen, Z.-F. Liu, J. B. Neaton, L. Kronik, and O. Hod, “Parameter Free Driven Liouville–von Neumann Approach for Time-Dependent Electronic Transport Simulations in Open Quantum Systems”, J. Chem. Phys. (Special Issue on Frontiers in Molecular Scale Electronics), 146, 092331 (2017).

  • 178.

    (invited article) Z.-F. Liu, D. A. Egger, S. Refaely-Abramson, L. Kronik, and J. B. Neaton, “Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional”, J. Chem. Phys. (Special Issue on Frontiers in Molecular Scale Electronics), 146, 092326 (2017).

  • 177.

    L. Musbat, M. Nihamkin, Y. Toker, J. M. Dilger, D. R. Fuller, T. J. El-Baba, D. E. Clemmer, S. Sarkar, L. Kronik, A. Hirshfeld, N. Friedman, and M. Sheves, “Measurements of the Stabilities of Isolated Retinal Chromophores”, Phys. Rev. E 95, 012406 (2017).

  • 175.

    B. F. Garrett, I. Azuri, L. Kronik, and J. R. Chelikowsky, “Real-Space Pseudopotential Method for Computing the Vibrational Stark Effect”, J. Chem. Phys. 145, 174111 (2016).

  • 174.

    E. Meirzadeh, I. Azuri, Y. Qi, D. Ehre, A. M. Rappe, M. Lahav, L. Kronik, and I. Lubomirsky, “Origin and structure of polar domains in doped molecular crystals”, Nature Comm. 7, 13351 (2016).

  • 173.

    M. Sendner, P. K. Nayak, D. A. Egger, S. Beck, C. Müller, B. Epding, W. Kowalsky, L. Kronik, H. J. Snaith, A. Puccia, and R. Lovrinčić, “Optical Phonons in Methylammonium Lead Halide Perovskites and Implications for Charge Transport”, Materials Horizons 3, 613 (2016).

  • 171.

    C. Guo, X. Yu, S. Refaely-Abramson, L. Sepunaru, T. Bendikov, I. Pecht L. Kronik, A. Vilan, M. Sheves, and D. Cahen, “Tuning Electronic Transport via Hepta-Alanine Peptides Junction by Tryptophan Doping”, PNAS 113, 10785 (2016).

  • 169.

    R. T. Tung and L. Kronik, “Band offset formation at semiconductor heterojunctions through density-based minimization of interface energy”, Phys. Rev. B 94, 075310 (2016).

  • 168.

    J. Endres, D. A. Egger, M. Kulbak, R. A. Kerner, L. Zhao, S. H. Silver, G. Hodes, B. P. Rand, D. Cahen, L. Kronik, and A. Kahn, “Valence and conduction band densities of states of metal halide perovskites: a combined experimental - theoretical study”, J. Phys. Chem. Lett. 7, 2722 (2016).

  • 167.

    T. Zelovich, L. Kronik, and O. Hod, “The Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Non-Orthogonal Basis Set Representation”, J. Phys. Chem. C 120, 15052 (2016).

  • 166.

    I. Leven, T. Maaravi, I. Azuri, L. Kronik, and O. Hod, “Inter-Layer Potential for Graphene/h-BN Heterostructures”, J. Chem. Theo. Comp. 12, 2896 (2016).

  • 165.

    S. Dastidar, D. A. Egger, L. Z. Tan, S. B. Cromer, A. D. Dillon, S. Liu, L. Kronik, A. M. Rappe, and A. T. Fafarman, “High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide”, Nano Lett. 16, 3563 (2016).

  • 164.

    T. Rangel, K. Berland, S. Sharifzadeh, F. Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J. B. Neaton, “Structural and excited-state properties of oligoacene crystals from first principles”, Phys. Rev. B 93, 115206 (2016).

  • 163.

    D. Rakhmilevitch, S. Sarkar, O. Bitton, L. Kronik, and O. Tal, “Enhanced magnetoresistance in molecular junctions by geometrical optimization of spin-selective orbital hybridization”, Nano Lett. 16, 1741 (2016).

  • 162.

    (invited paper) S. Sarkar and L. Kronik, “Ionization and (de-)protonation energies of gas-phase amino acids from an optimally tuned range-separated hybrid functional”, Mol. Phys. (Special Issue in Honor of Professor Andreas Savin) 114, 1218 (2016).

  • 161.

    Y. Li, P. Zolotavin, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, “Interplay of bias-driven charging and the vibrational Stark effect in molecular junctions”, Nano Lett. 16, 1104 (2016).

  • 160.

    M. Eckshtain-Levi, E. Capua, S. Refaely-Abramson, S. Sarkar, Y. Gavrilov, S. Mathew, Y. Paltiel, Y. Levy, L. Kronik, and R. Naaman, “Cold Denaturation induces inversion of dipole and spin transfer in chiral peptide monolayers”, Nature Comm. 7, 10744 (2016).

  • 159.

    A. Hirsch, D. Gur, I. Polishchuk, D. Levy, B. Pokroy, A. J. Cruz-Cabeza, L. Addadi, L. Kronik, and L. Leiserowitz, “‘Guanigma’: the revised structure of biogenic anhydrous guanine”, Chem. Mater. 27, 8289 (2015).

  • 158.

    T. M. Brenner, D. A. Egger, A. M. Rappe, L. Kronik, G. Hodes, and D. Cahen, “Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually ‘High’?”, J. Phys. Chem. Lett. 6, 4754 (2015).

  • 157.

    T. Zelovich, L. Kronik, and O. Hod, “Molecule-Lead Coupling at Molecular Junctions: Relation Between the Real- and State-Space Perspectives”, J. Chem. Theo. Comp. 11, 4861 (2015).

  • 156.

    E. Kraisler, T. Schmidt, S. Kümmel, and L. Kronik, “Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue”, J. Chem. Phys. 143, 104105 (2015).

  • 155.

    S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J. B. Neaton, L. Kronik, “Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory”, Phys. Rev. B (Rapid Comm.) 92, 081204(R) (2015).

  • 154.

    I. Azuri, E. Meirzadeh, D. Ehre, S. R. Cohen, A. M. Rappe, M. Lahav, I. Lubomirsky, and L. Kronik, “Unusually large Young's moduli of amino-acid molecular crystals”, Angew. Chem. Int’l Ed. 54, 13566 (2015).

  • 153.

    L. Sepunaru, S. Refaely-Abramson, R. Lovrinčić, Y. Gavrilov, P. Agrawal, Y. Levy, L. Kronik, I. Pecht, M. Sheves, and D. Cahen, “Electronic Transport via Homo-peptides: The Role of Side Chains and Secondary Structure”, J. Am. Chem. Soc. 137, 9617 (2015). Highlighted in Phys.org.

  • 152.

    (invited paper) T. Toledano, R. Garrick, O. Sinai, T. Bendikov, A. Haj-Yahia, K. Lerman, H. Alon, C. Sukenik, A. Vilan, L. Kronik, D. Cahen, “Effect of binding group on hybridization across the silicon/aromatic-monolayer interface”, J. Electr. Spectr. Relat. Phenom. (Special Issue on Organic Electronics) 204, 149 (2015).

  • 151.

    D. A. Egger, L. Kronik, and A. M. Rappe, “Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites”, Angew. Chem. Int’l Ed. 54, 12437 (2015).

  • 149.

    D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, “Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory”, Nano Lett. 15, 2448 (2015).

  • 148.

    E. Kraisler and L. Kronik, “Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density functional theory using the ensemble-generalization approach”, Phys. Rev. A 91, 032504 (2015).

  • 147.

    O. Sinai, O. T. Hofmann, P. Rinke, M. Scheffler, G. Heimel, and L. Kronik, “Multi-scale approach to the electronic structure of doped semiconductor surfaces”, Phys. Rev. B 91, 075311 (2015). Selected as “Editor’s suggestion”.

  • 146.

    V. Vlček, H. Eisenberg, G. Steinle-Neumann, L. Kronik, and R. Baer, “Deviations from piecewise linearity in the solid-state limit with approximate density functionals”, J. Chem. Phys. 142, 034107 (2015).

  • 145.

    S. Sharifzadeh, C. Y. Wong, H. Wu, B. L. Cotts, L. Kronik, N. S. Ginsberg, and J. B. Neaton, “Relating the physical structure and optoelectronic function of crystalline TIPS-pentacene”, Adv. Funct. Mater. (Special Issue on Computational Modeling of Organic Semiconductors) 25, 2038 (2015).

  • 143.

    D. Lüftner, S. Refaely-Abramson, M. Pachler, R. Resel, M. G. Ramsey, L. Kronik, and P. Puschnig, “Experimental and theoretical electronic structure of quinacridone”, Phys. Rev. B 90, 075204 (2014).

  • 142.

    I. Tamblyn, S. Refaely-Abramson, J. B. Neaton, and L. Kronik, “Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional”, J. Phys. Chem. Lett. 5, 2734 (2014).

  • 141.

    D. A. Egger and L. Kronik, “Role of Dispersive Interactions in Determining Structural Properties of Organic-Inorganic Halide Perovskites: Insights from First Principles Calculations”, J. Phys. Chem. Lett. 5, 2728 (2014).

  • 140.

    B. Feldman, T. Seideman, O. Hod, L. Kronik, “Real-space method for highly parallelizable electronic transport calculations”, Phys. Rev. B 90, 035445 (2014).

  • 139.

    T. Zelovich, L. Kronik, O. Hod, “State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions”, J. Chem. Theo. Comp. 10, 2927 (2014).

  • 137.

    R. Vardimon, T. Yelin, M. Klionsky, S. Sarkar, A. Biller, L. Kronik, O. Tal, “Probing the Orbital Origin of Conductance Oscillations in Atomic Chains”, Nano Lett. 14, 2988 (2014).

  • 136.

    A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, L. Kronik, “Infrared Absorption Spectrum of Brushite from First Principles”, Chem. Mater. 26, 2934 (2014).

  • 135.

    (invited paper) E. Kraisler and L. Kronik, “Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations”, J. Chem. Phys. (Special issue on Density Functional Theory) 140, 18A540 (2014).

  • 134.

    D. A. Egger, S. Weismann, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kümmel, J. B. Neaton, E. Zojer, L. Kronik, “Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional”, J. Chem. Theo. Comp. 10, 1934 (2014).

  • 133.

    T. Schmidt, E. Kraisler, L. Kronik, S. Kümmel, “One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation” Phys. Chem. Chem. Phys. 16, 14357 (2014).

  • 132.

    I. Leven, I. Azuri, L. Kronik, O. Hod, “Inter-layer Potential for Hexagonal Boron Nitride”, J. Chem. Phys. 140, 104106 (2014).

  • 131.

    (invited paper) T. Schmidt, E. Kraisler, A. Makmal, L. Kronik, S. Kümmel, “A self-interaction-free local hybrid functional: accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues”, J. Chem. Phys. (Special issue on Density Functional Theory) 140, 18A510 (2014).

  • 130.

    Y. Li, P. Doak, L. Kronik, J, B. Neaton, D. Natelson, “Voltage tuning of vibrational mode energies in single-molecule junctions”, PNAS 111, 1282 (2014).

  • 129.

    I. Azuri, L. Adler-Abramovich, E. Gazit, O. Hod, L. Kronik, “Why are diphenylalanine-based peptide nanostructures so rigid? Insights from first principles calculations”, J. Am. Chem. Soc. 136, 963 (2014).

  • 127.

    O. Cohen, L. Kronik, and A. Brandt, “Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation”, J. Chem. Theo. Comp. 9, 4744 (2013).

  • 126.

    O. Yaffe, S. Pujari, O. Sinai, A. Vilan, H. Zuilhof, A. Kahn, L. Kronik, H. Cohen and D. Cahen, “Effect of doping density on the charge rearrangement and interface dipole at the molecule-silicon interface”, J. Phys. Chem. C 117, 22422 (2013).

  • 125.

    O. Yaffe, T. Ely, R. Har-Lavan, D. Egger, S. Johnston, H. Cohen, L. Kronik, A. Vilan and D. Cahen, “Effect of Molecule-Surface Reaction Mechanism on the Electronic Characteristics and Photovoltaic Performance of Molecularly-Modified Si”, J. Phys. Chem. C 117, 22351 (2013).

  • 124.

    S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, L. Kronik, “Gap renormalization of molecular crystals from density functional theory”, Phys. Rev. B (Rapid Comm.) 88, 081204 (2013).

  • 123.

    P. Agrawal, A. Tkatchenko, and L. Kronik, “Pair-wise and many-body dispersive interactions coupled to an optimally-tuned range-separated hybrid functional", J. Chem. Theo. Comp. 9, 3473 (2013).

  • 122.

    S. Sharifzadeh, P. Darancet, L. Kronik, and J. B. Neaton, “Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene”, J. Phys. Chem. Lett. 4, 2197 (2013).

  • 121.

    O. Sinai and L. Kronik, ”Simulated doping of Si from first principles using pseudo-atoms, Phys. Rev. B 87, 235305 (2013).

  • 120.

    A. Karolewski, L. Kronik, and S. Kümmel “Using optimally-tuned range separated hybrid functionals in ground-state calculations: consequences and caveats”, J. Chem. Phys. 138, 204115 (2013).

  • 119.

    T. Yelin, R. Vardimon, N. Kuritz, R. Korytár, A. Bagrets, F. Evers, L. Kronik and O. Tal, “Atomically wired molecular junctions: Connecting a single organic molecule by chains of metal atoms”, Nano. Lett. 13, 1956 (2013).

  • 118.

    E. Kraisler and L. Kronik, “Piecewise linearity of approximate density functionals revisited: Implications for frontier orbital energies”, Phys. Rev. Lett. 110, 126403 (2013).

  • 117.

    E. Salomon, P. Amsalem, N. Marom, M. Vondracek, L. Kronik, N. Koch, and T. Angot, “Electronic structure of CoPc adsorbed on Ag(100): evidence for molecule-substrate interaction mediated by Co 3d orbitals", Phys. Rev. B 87, 075407 (2013).

  • 115.

    T. Stein, J. Autschbach, N. Govind, L. Kronik and R. Baer, “Curvature and Frontier Orbital Energies in Density Functional Theory”, J. Phys. Chem. Lett. 3, 3740 (2012).

  • 114.

    S. Refaely-Abramson, S. Sharifzadeh, N, Govind, J. Autschbach, J. B. Neaton, R. Baer and L. Kronik, “Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional”, Phys. Rev. Lett. 109, 226405 (2012).

  • 113.

    F. Rissner, A. Natan, D. A. Egger, O. T. Hofmann. L. Kronik and E. Zojer, “Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units”, Org. Electr. 13, 3165 (2012).

  • 111.

    R. Viswanatha, D. Naveh, J. R. Chelikowsky, L. Kronik and D. D. Sarma, “Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals”, J. Phys. Chem. Lett. 3, 2009 (2012).

  • 110.

    S. Sharifzadeh, A. Biller, L. Kronik and J. B. Neaton, “Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles”, Phys. Rev. B 85, 125307 (2012).

  • 109.

    O. Yaffe, Y. Qi, L. Scheres, S. R. Puniredd, L. Segev, T. Ely, H. Haick, H. Zuilhof,A. Vilan, L. Kronik, A. Kahn, and D. Cahen, “Charge transport across metal/molecular (alkyl) monolayer-Si junctions is dominated by the LUMO level”, Phys. Rev. B 85, 045433 (2012).

  • 108.

    T. Aqua, H. Cohen, O. Sinai, V. Frydman, T. Bendikov, D. Krepel, O. Hod, L. Kronik and R. Naaman, “Role of backbone charge rearrangement in the bond-dipole and work function of molecular monolayers”, J. Phys. Chem. C 115, 24888 (2011).

  • 107.

    N. Marom, A. Tkatchenko, M. Rossi, V. Gobre, O. Hod, M. Scheffler and L. Kronik, “Dispersion interactions with density-functional theory: benchmarking semiempirical and interatomic pairwise corrected density functionals‏”, J. Chem. Theo. Comp. 7, 3944 (2011).

  • 106.

    N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky and L. Kronik, “Electronic Structure of Copper Phthalocyanine from G0W0 Calculations”, Phys. Rev. B 84, 195143 (2011).

  • 105.

    F. Rissner, D. A. Egger, A. Natan, T. Körzdörfer, S. Kümmel, L. Kronik, and E. Zojer, “Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units”, J. Am. Chem. Soc. 133, 18634 (2011).

  • 104.

    A. Biller, I. Tamblyn, J. B. Neaton and L. Kronik, “Electronic level alignment at a metal-molecule interface from a short-range hybrid functional”, J. Chem. Phys. 135, 164706 (2011).

  • 103.

    S. Refaely-Abramson, R. Baer and L. Kronik, "Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional”, Phys. Rev. B 84, 075144 (2011). Selected as “Editor’s suggestion”.

  • 102.

    N. Kuritz, T. Stein , R. Baer and L. Kronik, "Charge-transfer-like π → π* excitations in time-dependent density functional theory: a conundrum and its solution", J. of Chem. Theory and Comp. 7, 2408 (2011).

  • 101.

    N. Marom, A. Tkatchenko, S. Kapishnikov, L. Kronik and L. Leiserowitz, "Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations", Cryst. Growth & Design 11, 3332 (2011).

  • 100.

    A. Makmal, S. Kümmel, and L. Kronik, "Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: the case of LiF", Phys. Rev. A 83, 062512 (2011).

  • 99.

    K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. C. Curtarolo, "Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins", Adv. Mater. 23, 550 (2011).

  • 97.

    T. Stein, H. Eisenberg, L. Kronik, and R. Baer, "Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method", Phys. Rev. Lett. 105, 266802 (2010).

  • 96.

    N. Marom, J. Bernstein, J. Garel, A. Tkatchenko, E. Joselevich, L. Kronik, and O. Hod, "Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride", Phys. Rev. Lett. 105, 046801 (2010).

  • 95.

    A. Natan, N. Kuritz, and L. Kronik, "Polarizability, susceptibility, and dielectric constant of nano-scale molecular films: a microscopic view", Adv. Funct. Mater. 22, 2525 (2010).

  • 94.

    L. Kronik and N. Koch, "Electronic properties of organic-based Interfaces", Editorial article, MRS Bull. 35, 417 (2010).

  • 93.

    O. Yaffe, L. Scheres, L. Segev, A. Biller, I. Ron, E. Salomon, M. Giesbers, A. Kahn, L. Kronik, H. Zuilhof, A. Vilan, and D. Cahen, "Hg/Molecular Monolayer−Si Junctions: Electrical Interplay between Monolayer Properties and Semiconductor Doping Density", J. Phys. Chem. C 114, 10270 (2010).

  • 92.

    N. Marom, A. Tkatchenko, M. Scheffler, and L. Kronik, "Describing both dispersion interactions and electronic structure using density functional theory: the case of metal-phthalocyanine dimers", J. Chem. Theo. Comp. 6, 81 (2010).

  • 91.

    T. Stein, L. Kronik, and R. Baer, "Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles", J. Chem. Phys. 131, 244119 (2009).

  • 90.

    E. Capua, A. Natan, L. Kronik, and R. Naaman, "The Molecularly Controlled Semiconductor Resistor: How does it work?", ACS Appl. Mater. Interfaces 1, 2679 (2009).

  • 89.

    B. D. Schultz, N. Marom, D. Naveh, X. Lou, C. Adelmann, J. Strand, P. A. Crowell, L. Kronik, and C. J. Palmstrom, "Spin injection across the Fe/GaAs interface: Role of interfacial ordering", Phys. Rev. B. (Rapid Comm.) 80, 201309 (2009).

  • 88.

    A. Makmal, R. Armiento, E. Engel, L. Kronik, and S. Kümmel, "Examining the Role of Pseudopotentials in Exact-Exchange-Based Kohn-Sham Gaps", Phys. Rev. B. (Rapid Comm.) 80, 161204 (2009).

  • 87.

    A. Makmal, S. Kümmel, and L. Kronik, "Fully numerical all-electron solutions of the optimized effective potential equation for diatomic molecules", J. Chem. Theo. Comp. 5, 1731 (2009).

  • 86.

    A. Landau, L. Kronik, and A. Nitzan, "Cooperative effects in molecular conduction II: The semiconductor-metal-molecular junction", J. Phys. Chem. A 5, 535 (2009).

  • 85.

    T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, "When to trust photoelectron spectra from Kohn-Sham eigenvalues: the case of organic semiconductors", Phys. Rev. B (Rapid Comm.) 79, 201205 (2009).

  • 84.

    T. Stein, L. Kronik, and R. Baer, "Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory", J. Am. Chem. Soc. (Communications) 131, 2818 (2009).

  • 83.

    (invited paper) N. Marom and L. Kronik, "Density Functional Theory of Transition Metal Phthalocyanines. II: Electronic Structure of MnPc and FePc - Symmetry and Symmetry Breaking", Appl. Phys. A 95, 165 (2009). (Special Issue on Organic Materials for Electronic Applications)

  • 82.

    (invited paper) N. Marom and L. Kronik, "Density Functional Theory of Transition Metal Phthalocyanines. I: Electronic Structure of NiPc and CoPc- Self-Interaction Effects", Appl. Phys. A 95, 159 (2009). (Special Issue on Organic Materials for Electronic Applications).

  • 81.

    D. Naveh and L. Kronik, "Real-Space Pseudopotential method for Noncollinear Magnetism within Density Functional Theory", Solid State Comm. 149, 177 (2009).

  • 80.

    T. Levy Nahum, R. Mamlok-Naaman, A. Hofstein, and L. Kronik, "A new 'bottom-up' framework for teaching chemical bonding", J. Chem. Ed. 85, 1680 (2008).

  • 79.

    A. Natan, A. Benjamini, D. Naveh, L. Kronik, M. L. Tiago, S. P. Beckman, and J. R. Chelikowsky, "Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems", Phys. Rev. B 78, 075109 (2008).

  • 78.

    G. Diamant, E. Halahmi, L. Kronik, J. Levy, R. Naaman, and J. Roulston, "Integrated circuits based on nano-scale vacuum phototubes", Appl. Phys. Lett. 92, 262903 (2008).

  • 77.

    I. Magid, L. Burstein, O. Seitz, L. Segev, L. Kronik, and Y. Rosenwaks, "Electronic characterization of Si(100)-bound alkyl monolayers using Kelvin probe force microscopy", J. Phys. Chem. C 112, 7145-7151 (2008).

  • 76.

    N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, "Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study", J. Chem. Phys. 128, 164107 (2008).

  • 75.

    S. K. Sarkar, G. Hodes, L. Kronik, and H. Cohen, "Defect Dominated Charge Transport in Si-supported CdSe Nanoparticle Films", J. Phys. Chem. C 112, 6564-6570 (2008).

  • 74.

    A. Landau, L. Kronik, and A. Nitzan, "Cooperative effects in molecular conduction", J. Comp. Theo. Nanosci. 5, 535 (2008).

  • 72.

    V. Bonacic-Koutecky, C. Buergel, L. Kronik, A. E. Kuznetsov, and R. Mitric, "Optical Properties of Small Silver Clusters Supported at MgO", Eur. Phys. J. D. 45, 471 (2007).

  • 71.

    A. Sitt, L. Kronik, S. Ismail-Beigi, and J. R. Chelikowsky, "Excited state forces within time-dependent density functional theory: a frequency domain approach", Phys. Rev. A 76, 054501 (2007).

  • 70.

    D. Naveh, L. Kronik, M. L. Tiago, and J. R. Chelikowsky, "Real-Space Pseudopotential method for Spin-Orbit Coupling within Density Functional Theory", Phys. Rev. B 76, 153407 (2007).

  • 68.

    J. C. Woicik, M. Yekutiel, E. J. Nelson, N. Jacobson, P. Pfalzer, M. Klemm, S. Horn, and L. Kronik, "Chemical Bonding and Many-Body Effects in Site-Specific x-Ray Photoelectron Spectra of Corundum V2O3", Phys. Rev. B 76, 165101 (2007).

  • 67.

    O. Guliamov, A. I. Frenkel, L. D. Menard, R. G. Nuzzo, and L. Kronik, "Tangential Ligand-Induced Strain in Icosahedral Au13", J. Am. Chem. Soc. (Comm.) 129, 10978 (2007).

  • 66.

    O. Guliamov, L. Kronik, and J. M. L. Martin, "Polarizability of small carbon cluster anions from first principles", J. Phys. Chem. A 111, 2028 (2007).

  • 65.

    D. Deutsch, A. Natan, Y. Shapira, and L. Kronik, "Electrostatic properties of adsorbed polar molecules: Opposite behavior of a single molecule and a molecular monolayer", J. Am. Chem. Soc. 129, 2989 (2007).

  • 64.

    R. Gueta, A. Natan, L. Addadi, S. Weiner, K. Refson, and L. Kronik, "Local atomic order and infrared spectra of biogenic calcite", Angew. Chemie Int'l Ed. 46, 291 (2007).

  • 63.

    F. Amy, C.K. Chan, W. Zhao, J. Hyung, M. Ono, T. Sueyoshi, S. Kera, G. Nesher, A. Salomon, L. Segev, O. Seitz, H. Shpaisman, A. Schöll, M. Haeming, D. Cahen, L. Kronik, N. Ueno, E. Umbach, and A. Kahn, "Radiation damage to alkyl chain monolayers on semiconductor substrates investigated by electron spectroscopy", J. Phys. Chem. B 110, 21826 (2006).

  • 62.

    L. Segev, A. Salomon, A. Natan, D. Cahen, L. Kronik, F. Amy, C. K. Chan, and A. Kahn, "Electronic structure of Si(111)-bound alkyl monolayers: theory and experiment", Phys. Rev. B 74, 165323 (2006).

  • 61.

    A. Natan, L. Kronik, and Y. Shapira, "Computing surface dipoles and potentials of self-assembled monolayers from first principles", Appl. Surf. Sci. 252, 7608 (2006).

  • 60.

    D. Naveh and L. Kronik, "Spin-polarized Electronic structure of Mn-IV-V2 chalcopyrites", Phys. Stat. Solidi (b) 243, 2159 (2006).

  • 58.

    N. Dori, M. Menon, L. Kilian, M. Sokolowski, L. Kronik, and E. Umbach, "Valence Electronic Structure of Gas Phase 3,4,9,10-perylene tetracarboxylic-acid-dianhydride : Experiment and Theory", Phys. Rev. B 73, 195208 (2006).

  • 57.

    A. Natan, Y. Zidon, Y. Shapira, and L. Kronik, "Cooperative effects and dipole formation at semiconductor and self-assembled-monolayer interfaces", Phys. Rev. B 73, 193310 (2006).

  • 56.

    S. Kümmel and L. Kronik, "Hyperpolarizabilities of molecular chains: a real space approach", Comput. Mater. Sci. 35, 321 (2006).

  • 55.

    O. Guliamov, L. Kronik, and K. A. Jackson, "Photoelectron spectroscopy as a structural probe of intermediate size clusters", J. Chem. Phys. 123, 204312 (2005).

  • 54.

    X. Huang, A. Makmal, J. R. Chelikowsky, and L. Kronik, "Size-dependent spintronic properties of dilute magnetic semiconductor nanocrystals", Phys. Rev. Lett. 94, 236801 (2005).

  • 53.

    G. Nesher, L. Kronik, and J. R. Chelikowsky, "Ab initio absorption spectra of Ge nanocrystals", Phys. Rev. B 71, 035344 (2005).

  • 52.

    S. Kümmel, L. Kronik, and J. P. Perdew, "Electrical response of molecular chains from density functional theory", Phys. Rev. Lett. 93, 213002 (2004).

  • 51.

    L. Kronik, M. Jain, and J. R. Chelikowsky, "Electronic structure and spin-polarization of MnGaP", Appl. Phys. Lett. 85, 2014 (2004).

  • 50.

    M. M. G. Alemany, M. Jain, J. R. Chelikowsky, and L. Kronik, "Real-space pseudopotential method for computing the electronic properties of periodic systems", Phys. Rev. B 69, 075101 (2004).

  • 47.

    W. R. Burdick, Y. Saad, L. Kronik, I. Vasiliev, M. Jain, and J. R. Chelikowsky, "Parallel Implementation of Time-Dependent Density Functional Theory", Computer Phys. Comm. 156, 22 (2003).

  • 45.

    L. Kronik, R. Fromherz, E. Ko, G. Ganteför, and J. R. Chelikowsky, "Photoemission spectra of deuterated silicon clusters: experiment and theory", Eur. Phys. J. D. 24, 33 (2003).

  • 44.

    M. C. Troparevsky, L. Kronik, and J. R. Chelikowsky, "Optical properties of CdSe quantum dots", J. Chem. Phys. 119, 2284 (2003).

  • 43.

    M. Muñoz, T. M. Holden, F. H. Pollak, M. Kahn, D. Ritter, L. Kronik, and G. M. Cohen, "Optical Constants of In0.53Ga0.47As: Experiment and Modeling", J. Appl. Phys. 92, 5878 (2002).

  • 42.

    L. Kronik, R. Fromherz, E. Ko, G. Ganteför, and J. R. Chelikowsky, "Highest electron affinity as a predictor of cluster anion structures", Nature Materials (inaugural issue) 1, 49 (2002).

  • 41.

    L. Kronik, M. Jain, and J. R. Chelikowsky, "Electronic structure and spin-polarization of MnxGa1-xN", Phys. Rev. B (Rapid Communications) 66, 041203 (2002).

  • 40.

    J. C. Woicik, E. J. Nelson, L. Kronik, M. Jain, J. R. Chelikowsky, E. Heskett, L. Berman, and M. Herman, "Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile TiO2", Phys. Rev. Lett. 89, 077401 (2002).

  • 39.

    M. C. Troparevsky, L. Kronik, and J. R. Chelikowsky "Ab initio absorption spectra of CdSe clusters", Phys. Rev. B 65, 033311 (2002).

  • 38.

    M. Jain, L. Kronik, J. R. Chelikowsky, and V. V. Godlevsky, "Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors", Phys. Rev. B 64, 245205 (2001).

  • 37.

    L. Kronik, I. Vasiliev, M. Jain, and J. R. Chelikowsky, "Ab Initio structures and polarizabilities of sodium clusters", J. Chem. Phys. 115, 4322 (2001).

  • 36.

    M. Muñoz, F. H. Pollak, M. Kahn, D. Ritter, L. Kronik, and G. M. Cohen, "Burstein-Moss shift of n-doped In0.53Ga0.47As", Phys. Rev. B 63, 233302 (2001).

  • 35.

    J. C. Woicik, E. J. Nelson, T. Kendelewicz, P. Pianetta, M. Jain, L. Kronik, and J. R. Chelikowsky, "Partial density of occupied valence states by x-ray standing waves and high-resolution photoelectron spectroscopy", Phys. Rev. B 63 (rapid communications), 041403 (2001).

  • 33.
    L. Kronik, I. Vasiliev, and J. R. Chelikowsky, "Ab initio calculations for structure and temperature effects on the polarizabilities of Nan(n20) clusters", Phys. Rev. B 62, 9992 (2000).
  • 32.

    I. Shalish, L. Kronik, G. Segal, Y. Shapira, M. Eizenberg, and J. Salzman, "Yellow luminescence and Fermi level pinning in GaN layers", Appl. Phys. Lett. 77, 987 (2000).

  • 31.

    I. Shalish, L. Kronik, G. Segal, Y. Shapira, S. Zamir, B. Meyler, and J. Salzman, "Grain-boundary-controlled transport in GaN layers", Phys. Rev. B 61, 15573 (2000).

  • 30.

    J.-F. Guillemoles, L. Kronik, D. Cahen, U. Rau, and H.-W. Schock, "Stability issues of Cu(In,Ga)Se2-based solar cells", J. Phys. Chem. B 104, 4849 (2000).

  • 29.

    L. Kronik, U. Rau, J.-F. Guillemoles, D. Braunger, H.-W. Schock, and D. Cahen, "Interface redox engineering of Cu(In,Ga)Se2-based solar cells: oxygen, sodium,and chemical bath effects", Thin Solid Films 361-362, 353 (2000).

  • 28.

    R. Cohen, L. Kronik, A. Vilan, A. Shanzer, Y. Rosenwaks, and D. Cahen, "Frontier orbital model of semiconductor surface passivation: Dicarboxylic acids on n- and p-GaAs", Adv. Mater. 12, 33 (2000).

  • 26.

    R. Cohen, L. Kronik, A. Shanzer, D. Cahen, A. Liu, Y. Rosenwaks, J. Lorenz and A. B. Ellis, "Molecular Control over Semiconductor Surface Electronic Properties:  Dicarboxylic Acids on CdTe, CdSe, GaAs, and InP", J. Am. Chem. Soc. 121, 10545 (1999).

  • 25.

    D. Gal, Y. Mastai, G. Hodes, and L. Kronik, "Band gap determination of semiconductor powders via surface photovoltage spectroscopy", J. Appl. Phys. 86, 5573 (1999).

  • 24.

    S. Bastide, D. Gal, D. Cahen, and L. Kronik, "Surface Photovoltage Measurements in Liquids", Rev. Sci. Instrum. 70, 4032 (1999).

  • 23.

    J.-F. Guillemoles, U. Rau, L. Kronik, A. Jasenek, H.-W. Schock, and D. Cahen, "Cu(In,Ga)Se2 solar cells: Device stability based on chemical flexibility", Adv. Mater. 11, 957 (1999).

  • 22.

    U. Rau, D. Braunger, R. Herberholz, H.-W. Schock, J.-F. Guillemoles, L. Kronik, and D. Cahen, "Oxygenation and air-annealing effects on the electronic properties o Cu(In,Ga)Se2 films and devices", J. Appl. Phys. 86, 497 (1999).

  • 21.

    I. Shalish, L. Kronik, G. Segal, Y. Shapira, Y. Rosenwaks, U. Tisch, and J. Salzman, "Yellow luminescence and related deep levels in unintentionally doped GaN films", Phys. Rev. B 59, 9748 (1999).

  • 20.

    O. B. Aphek, L. Kronik, M. Leibovitch, and Y. Shapira, "Quantitative assessment of the photosaturation technique", Surf. Sci. 409, 485 (1998).

  • 19.

    L. Kronik, N. Ashkenasy, M. Leibovitch, E. Fefer, Y. Shapira, S. Gorer, and G. Hodes, "Surface states and photovoltaic effects at CdSe quantum dot films", J. Electrochem. Soc. 145, 1748 (1998).

  • 18.

    L. Kronik, D. Cahen, and H.-W. Schock, "Effects of sodium on Polycrystalline Cu (In, Ga) Se2 and Its Solar Cell Performance", Adv. Mater. 10, 31 (1998).

  • 17.

    L. Kronik, B. Mishori, E. Fefer, Y. Shapira, and W. Riedl, "Quality control and characterization of Cu(In,Ga)Se2-based thin film solar cells by surface photovoltage spectroscopy", Solar En. Mater. Sol. Cells. 51, 21 (1998).

  • 16.

    E. Halahmi, O. Levi, L. Kronik, and R. L. Boxman, "Development of latent fingerprints using a corona discharge", J. Forensic Sciences 42, 833 (1997).

  • 15.

    E. Fefer, L. Kronik, M. Leibovitch, Y, Shapira, and W. Riedl, "In-situ monitoring of surface chemistry and charge transfer at semiconductor surfaces", Appl. Surf. Sci. 104-105, 61 (1996).

  • 14.

    M. Leibovitch, L. Kronik, B. Mishori, Y. Shapira. C. M. Hanson, and A. R. Clawson, "Determining band offsets using surface photovoltage spectroscopy: The InP/In0.53Ga0.47As heterojunction", Appl. Phys. Lett. 69, 2587 (1996).

  • 13.

    M. Leibovitch, P. Ram, L. Malikova, F. H. Pollak, J. L. Freeouf, L. Kronik, B. Mishori, Y. Shapira, A. R. Clawson, and C. M. Hanson, "Reflection anisotropy spectroscopy, surface photovoltage spectroscopy, and contactless electroreflectance investigation of the InP/In0.53Ga0.47As(001) heterojunction system", J. Vac. Sci. Technol. B14, 3089 (1996).

  • 12.

    E. Moons, D. Gal, J. Beier, G. Hodes, D. Cahen, L. Kronik, L. Burstein, B. Mishori, Y. Shapira, D. Hariskos and H.-W. Schock, "Effect of air annealing on the electronic properties of CdS/Cu(In,Ga)Se2 solar cells", Solar En. Mater. Sol. Cells 43, 73 (1996).

  • 11.

    M. Leibovitch, L. Kronik, E. Fefer, L. Burstein, V. Korobov, and Y. Shapira, "Surface photovoltage spectroscopy of thin films", J. Appl. Phys. 79, 8549 (1996).

  • 10.

    E. Halahmi and L. Kronik, "Color corona discharge images", IEEE Trans. Plasma Sci. (special issue on "Images in plasma science") 24, 87 (1996).

  • 9.

    N. Bachrach-Ashkenasy, L. Kronik, Y. Shapira, Y. Roesnwaks, M. C. Hanna, M. Leibovitch, and P. Ram, "Surface photovoltage spectroscopy of quantum wells and superlattices", Appl. Phys. Lett. 68, 879 (1996).

  • 8.

    L. Kronik, L. Burstein, M. Leibovitch, Y. Shapira, D. Gal, E. Moons, J. Beier, G. Hodes, D. Cahen, D. Hariskos, R. Klenk, and H.-W. Schock, "Band diagram of the polycrystalline CdS/Cu(In,Ga)Se2 heterojunction", Appl. Phys. Lett. 67, 1405 (1995).

  • 7.

    L. Kronik, M. Leibovitch, E. Fefer, V. Korobov and Y. Shapira, "Electronic Characterization of Heterojunctions by Surface Potential Monitoring", J. Electron. Mater. 24, 893 (1995).

  • 6.

    L. Kronik, M. Leibovitch, E. Fefer, L. Burstein, and Y. Shapira, "Quantitative Surface Photovoltage Spectroscopy of Semiconductor Interfaces", J. Electron. Mater. 24, 379 (1995).

  • 5.

    M. Leibovitch, L. Kronik, E. Fefer, V. Korobov, and Y. Shapira, "Constructing band diagrams of semiconductor heterojunctions", Appl. Phys. Lett. 66, 457 (1995).

  • 4.

    M. Leibovitch, L. Kronik, E. Fefer, and Y. Shapira, "Distinction between surface and bulk states in surface-photovoltage spectroscopy", Phys. Rev. B 50, 1739 (1994).

  • 3.

    L. Kronik, G. Khermosh, M. Cohen, and S. Ruschin, "Effects of mirror jitter and loss modulation in Q switched lasers: A state space analysis", Appl. Opt. 33, 344 (1994).

  • 2.

    L. Kronik and Y. Shapira, "New approach to quantitative surface photovoltage spectroscopy analysis", J. Vac. Sci. Technol. A 11, 3081 (1993).

  • 1.

    L. Kronik, L. Burstein, Y. Shapira, and M. Oron, "Laser surface photovoltage spectroscopy: A new tool for the determination of surface state distributions", Appl. Phys. Lett. 63, 60 (1993).

  • 256.

    O. Hod and L. Kronik, “The Driven Liouville von Neumann Approach to Electron Dynamics in Open Quantum Systems”, Isr. J. Chem. (Special Issue in honor of the 80th birthday of Prof. Helmut Schwarz) 63, e202300058 (2023).

  • 250.

    A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, W. Yang, X. Xu, "DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science", Phys. Chem. Chem. Phys. 24, 28700 (2022).

  • 244.

    F. Evers, A. Aharony, N. Bar-Gill, O. Entin-Wohlman, P. Hedegård, O. Hod, P. Jelinek, G. Kamieniarz, M. Lemeshko, K. Michaeli, V. Mujica, R. Naaman, Y. Paltiel, S. Refaely-Abramson, O. Tal, J. Thijssen, M. Thoss, J. M. van Ruitenbeek, L. Venkataraman, D. H. Waldeck, B. Yan, and L. Kronik, “Theory of Chirality Induced Spin Selectivity: Progress and Challenges”, Adv. Materials, 34 2106629 (2022).

  • 226.

    L. Kronik and S. Kümmel, “Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: Three related yet inequivalent properties of the exact density functional” (Perspectives Article), Phys. Chem. Chem. Phys. 22, 16467 (2020).

  • 194.

    L. Kronik and S. Kümmel, “Dielectric screening meets optimally-tuned density functionals”, Adv. Materials (Special issue on Materials Research in Israel) 30, 1706560 (2018).

  • 192.

    D. A. Egger, A. Bera, D. Cahen, G. Hodes, T. Kirchartz, L. Kronik, R. Lovrincic, A. M. Rappe, D. R. Reichman, and O. Yaffe, “What remains unexplained about the optoelectronic properties of halide perovskites?”, Adv. Mater. 30, 1800691 (2018).

  • 176.

    L. Kronik and J. B. Neaton, “Excited State Properties of Molecular Solids from First Principles”, Annual Reviews Phys. Chem. 67, 587 (2016).

  • 172.

    D. A. Egger, A. M. Rappe, and L. Kronik, “Hybrid Organic-Inorganic Perovskites on the Move”, Acct. Chem. Research (Special Issue on Lead-Halide Perovskites for Solar Energy Conversion), Acc. Chem. Res. 49, 573 (2016).

  • 170.

    T. M. Brenner, D. A. Egger, L. Kronik, G. Hodes, D. Cahen “Hybrid organic–inorganic perovskites: low-cost semiconductors with intriguing charge transport properties”, Nature Reviews Materials 1, 15007 (2016).

  • 150.

    J. Berry, T. Buonassisi, D. A. Egger, G. Hodes, L. Kronik, Y.-L. Loo, I. Lubomirsky, S. R. Marder, Y. Mastai, J. S. Miller, D. B. Mitzi, Y. Paz, A. M. Rappe, I. Riess, B. Rybtchinski, O. Stafsudd, V. Stevanovic, M. F. Toney, D. Zitoun, A. Kahn, D. Ginley, D. Cahen, “Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges”, Adv. Mater. (Essay) 27, 5102 (2015).

  • 138.

    L. Kronik and A. Tkatchenko, “Understanding molecular crystals with dispersion-inclusive density-functional theory: pair-wise corrections and beyond”, Acct. Chem. Research (Special Issue on DFT Elucidation of Materials Properties), Acc. Chem. Res. 47, 3208 (2014).

  • 116.

    Y. Li, S. Calder, O. Yaffe, D. Cahen, H. Haick, L. Kronik, H. Zuilhof, “Hybrids of Organic Molecules and Flat, Oxide-Free Silicon: High-Density Monolayers, Electronic properties, and Functionalization", Langmuir (Feature Article) 28, 9920 (2012).

  • 112.

    L. Kronik, T. Stein, S. Refaely-Abramson, R. Baer, “Excitation Gaps of Finite-Sized Systems from Optimally-Tuned Range-Separated Hybrid Functionals”, J. Chem. Theo. Comp. (Perspectives Article) 8, 1515 (2012).

  • 73.

    S. Kümmel and L. Kronik, "Orbital-dependent density functionals: theory and applications", Rev. Mod. Phys. 80, 3 (2008).

  • 69.

    A. Natan, L. Kronik, H. Haick, and R. Tung, "Electrostatic Properties of Ideal and Non-ideal Polar Organic Monolayers: Implications for Electronic Devices", Adv. Mater. 19, 4103 (2007).

  • 59.

    L. Kronik, A. Makmal, M. Tiago, M. M. G. Alemany, X. Huang, Y. Saad, and J. R. Chelikowsky, "PARSEC - the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures", Phys. Stat. Solidi. (b) (Feature Article) 243, 1063 (2006).

  • 46.

    J. R. Chelikowsky, L. Kronik, and I. Vasiliev, "Time dependent density functional theory for the optical spectra of molecules, clusters, and nanocrystals", J. Phys.: Condensed Matter 15, R1517 (2003).

  • 34.

    L. Kronik and Y. Shapira, "Surface photovoltage spectroscopy of semiconductor structures: at the cross-roads of physics, chemistry, and electrical engineering", Surf. Interface Anal. (Special Issue on Optical Characterization Techniques) 31, 954 (2001).

  • 27.

    L. Kronik and Y. Shapira, "Surface photovoltage phenomena: theory, experiment, and applications", Surf. Sci. Rep. (complete issue) 37, 1-206 (1999).