Publications

publications

  • 187

    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), in press (2018).

  • 186

    R. T. Tung and L. Kronik, “Charge Density and Band Offsets at Heterovalent Semiconductor Interfaces”, Adv. Theory & Simul., in press (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, in press (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 organic-inorganic 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, “Accurate 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

    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).

  • 175

    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).

  • 174

    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).

  • 173

    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).

  • 172

    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).

  • 171

    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).

  • 170

    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).

  • 169

    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).

  • 168

    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).

  • 167

    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).

  • 166

    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).

  • 165

    (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).

  • 164

    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).

  • 163

    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).

  • 162

    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).

  • 161

    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).

  • 160

    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).

  • 159

    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).

  • 158

    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).

  • 157

    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).

  • 156

    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.

  • 155

    (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).

  • 154

    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).

  • 153

    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).

  • 152

    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).

  • 151

    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”.

  • 150

    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).

  • 149

    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).

  • 148

    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).

  • 147

    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).

  • 146

    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).

  • 145

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

  • 144

    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).

  • 143

    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).

  • 142

    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).

  • 141

    (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).

  • 140

    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).

  • 139

    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).

  • 138

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

  • 137

    (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).

  • 136

    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).

  • 135

    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).

  • 134

    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).

  • 133

    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).

  • 132

    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).

  • 131

    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).

  • 130

    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).

  • 129

    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).

  • 128

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

  • 127

    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).

  • 126

    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).

  • 125

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

  • 124

    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).

  • 123

    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).

  • 122

    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).

  • 121

    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).

  • 120

    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).

  • 119

    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).

  • 118

    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).

  • 117

    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).

  • 116

    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).

  • 115

    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).

  • 114

    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).

  • 113

    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).

  • 112

    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”.

  • 111

    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).

  • 110

    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).

  • 109

    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).

  • 108

    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).

  • 107

    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).

  • 106

    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).

  • 105

    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).

  • 104

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

  • 103

    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).

  • 102

    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).

  • 101

    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).

  • 100

    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).

  • 99

    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).

  • 98

    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).

  • 97

    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).

  • 96

    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).

  • 95

    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).

  • 94

    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).

  • 93

    (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)

  • 92

    (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).

  • 91

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

  • 90

    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).

  • 89

    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).

  • 88

    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).

  • 87

    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).

  • 86

    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).

  • 85

    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).

  • 84

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

  • 83

    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).

  • 82

    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).

  • 81

    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).

  • 80

    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).

  • 79

    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).

  • 78

    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).

  • 77

    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).

  • 76

    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).

  • 75

    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).

  • 74

    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).

  • 73

    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).

  • 72

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

  • 71

    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).

  • 70

    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).

  • 69

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

  • 68

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

  • 67

    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).

  • 66

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

  • 65

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

  • 64

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

  • 63

    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).

  • 62

    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).

  • 61

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

  • 60

    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).

  • 59

    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).

  • 58

    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).

  • 57

    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).

  • 56

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

  • 55

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

  • 54

    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).

  • 53

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

  • 52

    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).

  • 51

    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).

  • 50

    L. Kronik, I. Vasiliev, and J. R. Chelikowsky, "Ab initio calculations for structure and temperature effects on the polarizabilities of Nan(n <~ 20) clusters", Phys. Rev. B 62, 9992 (2000).

  • 49

    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).

  • 48

    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).

  • 47

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

  • 46

    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).

  • 45

    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).

  • 44

    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).

  • 43

    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).

  • 42

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

  • 41

    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).

  • 40

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

  • 39

    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).

  • 38

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

  • 37

    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).

  • 36

    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, 36 (1998).

  • 35

    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).

  • 34

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

  • 33

    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).

  • 32

    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).

  • 31

    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 difference anisotropy, surface photovoltage spectroscopy and contactless electroreflectance investigation of the InP/In0.53Ga0.47As(001) heterojunction system", J. Vac. Sci. Technol. B14, 3089 (1996).

  • 30

    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).

  • 29

    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).

  • 28

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

  • 27

    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).

  • 26

    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).

  • 25

    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).

  • 24

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

  • 23

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

  • 22

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

  • 21

    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).

  • 20

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

  • 19

    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).