Leeor Kronik
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Researcher ORCID ID = 0000-0001-6791-8658
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Physics
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(Suggest an Edit or Addition)Leeor Kronik's Published Works
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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Surface photovoltage phenomena: theory, experiment, and applications (1999) (1326)
- Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties (2016) (1033)
- Orbital-dependent density functionals: Theory and applications (2008) (782)
- Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals. (2012) (683)
- Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory. (2009) (645)
- Local Polar Fluctuations in Lead Halide Perovskite Crystals. (2016) (330)
- Hybrid Organic–Inorganic Perovskites (HOIPs): Opportunities and Challenges (2015) (325)
- Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method. (2010) (311)
- Effects of Sodium on Polycrystalline Cu(In,Ga)Se2 and Its Solar Cell Performance (1998) (309)
- Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental–Theoretical Study (2016) (284)
- Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles. (2009) (282)
- Surface photovoltage spectroscopy of semiconductor structures: at the crossroads of physics, chemistry and electrical engineering (2001) (266)
- PARSEC – the pseudopotential algorithm for real‐space electronic structure calculations: recent advances and novel applications to nano‐structures (2006) (254)
- Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional (2011) (251)
- Stacking and registry effects in layered materials: the case of hexagonal boron nitride. (2010) (250)
- Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. (2011) (243)
- Stability Issues of Cu(In,Ga)Se2-Based Solar Cells (2000) (223)
- Optical phonons in methylammonium lead halide perovskites and implications for charge transport (2016) (220)
- Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates (2018) (219)
- High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide. (2016) (213)
- What Remains Unexplained about the Properties of Halide Perovskites? (2018) (211)
- Electrostatic Properties of Ideal and Non‐ideal Polar Organic Monolayers: Implications for Electronic Devices (2007) (211)
- Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution. (2011) (207)
- Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. (2012) (193)
- Hybrid Organic–Inorganic Perovskites on the Move (2016) (190)
- Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually "High"? (2015) (185)
- Gap renormalization of molecular crystals from density-functional theory (2013) (176)
- Role of Dispersive Interactions in Determining Structural Properties of Organic-Inorganic Halide Perovskites: Insights from First-Principles Calculations. (2014) (172)
- Oxygenation and air-annealing effects on the electronic properties of Cu(In,Ga)Se2 films and devices (1999) (169)
- Electronic structure and spin polarization of MnxGa1-xN (2002) (164)
- Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene (2013) (150)
- Using optimally tuned range separated hybrid functionals in ground-state calculations: consequences and caveats. (2013) (150)
- Curvature and Frontier Orbital Energies in Density Functional Theory. (2012) (139)
- Molecular Control over Semiconductor Surface Electronic Properties: Dicarboxylic Acids on CdTe, CdSe, GaAs, and InP (1999) (139)
- Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles (2011) (139)
- Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites (2017) (136)
- Yellow luminescence and related deep levels in unintentionally doped GaN films (1999) (130)
- Theory of Hydrogen Migration in Organic–Inorganic Halide Perovskites** (2015) (128)
- Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond. (2014) (127)
- Electronic structure of copper phthalocyanine: a comparative density functional theory study. (2008) (125)
- Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory (2015) (118)
- Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional (2014) (115)
- Why are diphenylalanine-based peptide nanostructures so rigid? Insights from first principles calculations. (2014) (114)
- Hybrids of organic molecules and flat, oxide-free silicon: high-density monolayers, electronic properties, and functionalization. (2012) (100)
- Hybridization and bond-orbital components in site-specific X-ray photoelectron spectra of rutile TiO2. (2002) (100)
- Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory (2015) (96)
- Electrical response of molecular chains from density functional theory. (2004) (95)
- Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory (2006) (93)
- Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers. (2010) (92)
- Interface redox engineering of Cu(In,Ga)Se2 – based solar cells: oxygen, sodium, and chemical bath effects ☆ (2000) (90)
- Cooperative effects and dipole formation at semiconductor and self-assembled-monolayer interfaces (2006) (89)
- CU(IN, GA)SE2 SOLAR CELLS : DEVICE STABILITY BASED ON CHEMICAL FLEXIBILITY (1999) (89)
- Decoupling Local Disorder and Optical Effects in Infrared Spectra: Differentiating Between Calcites with Different Origins (2011) (89)
- Electronic structure of Si(111)-bound alkyl monolayers : Theory and experiment (2006) (88)
- Interlayer Potential for Graphene/h-BN Heterostructures. (2016) (88)
- Piecewise linearity of approximate density functionals revisited: implications for frontier orbital energies. (2012) (87)
- Size-dependent spintronic properties of dilute magnetic semiconductor nanocrystals. (2005) (85)
- Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking (2009) (85)
- Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects (2009) (83)
- Dielectric Screening Meets Optimally Tuned Density Functionals (2018) (83)
- Electronic Transport via Homopeptides: The Role of Side Chains and Secondary Structure. (2015) (81)
- Structural and excited-state properties of oligoacene crystals from first principles (2016) (80)
- When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors (2009) (77)
- Local atomic order and infrared spectra of biogenic calcite. (2007) (76)
- Cold denaturation induces inversion of dipole and spin transfer in chiral peptide monolayers (2016) (73)
- Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors (2001) (72)
- Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS‐Pentacene (2015) (72)
- Time-dependent generalized Kohn–Sham theory (2018) (71)
- Excited-State Properties of Molecular Solids from First Principles. (2016) (70)
- Real-space pseudopotential method for computing the electronic properties of periodic systems (2004) (70)
- Tuning electronic transport via hepta-alanine peptides junction by tryptophan doping (2016) (66)
- Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations. (2014) (64)
- Electronic level alignment at a metal-molecule interface from a short-range hybrid functional. (2011) (64)
- Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems (2008) (64)
- Unusually Large Young's Moduli of Amino Acid Molecular Crystals. (2015) (61)
- Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals. (2018) (60)
- Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional. (2017) (60)
- Electrostatic properties of adsorbed polar molecules: opposite behavior of a single molecule and a molecular monolayer. (2007) (58)
- Electronic structure of copper phthalocyanine from G0W0 calculations (2011) (58)
- Optical properties of CdSe quantum dots (2003) (57)
- Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional (2017) (57)
- Surface States and Photovoltaic Effects in CdSe Quantum Dot Films (1998) (57)
- A self-interaction-free local hybrid functional: accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues. (2014) (56)
- TOPICAL REVIEW: Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals (2003) (56)
- Band diagram of the polycrystalline CdS/Cu(In,Ga)Se2 heterojunction (1995) (56)
- Inter-layer potential for hexagonal boron nitride. (2013) (55)
- Voltage tuning of vibrational mode energies in single-molecule junctions (2014) (55)
- Hg/Molecular Monolayer-Si Junctions: Electrical Interplay between Monolayer Properties and Semiconductor Doping Density (2010) (54)
- Grain-boundary-controlled transport in GaN layers (2000) (53)
- “Guanigma”: The Revised Structure of Biogenic Anhydrous Guanine (2015) (53)
- Ab initio structures and polarizabilities of sodium clusters (2001) (51)
- Theory of Chirality Induced Spin Selectivity: Progress and Challenges (2021) (50)
- Polarizability, Susceptibility, and Dielectric Constant of Nanometer‐Scale Molecular Films: A Microscopic View (2010) (50)
- Charge transport across metal/molecular (alkyl) monolayer-Si junctions is dominated by the LUMO level (2011) (49)
- Computing surface dipoles and potentials of self-assembled monolayers from first principles (2006) (49)
- Electronic Structure of CoPc Adsorbed onto Ag(100): Evidence for Molecule-Substrate Interaction Mediated by Co-3d Orbitals (2013) (49)
- Highest electron affinity as a predictor of cluster anion structures (2002) (49)
- State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions. (2014) (48)
- Ab initio absorption spectra of CdSe clusters (2001) (48)
- Experimental and theoretical electronic structure of quinacridone (2014) (48)
- Interlayer Potential for Homogeneous Graphene and Hexagonal Boron Nitride Systems: Reparametrization for Many-Body Dispersion Effects (2017) (47)
- Nonmagnetic single-molecule spin-filter based on quantum interference (2019) (45)
- A New "Bottom-Up" Framework for Teaching Chemical Bonding (2008) (45)
- Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional. (2014) (44)
- Atomically wired molecular junctions: connecting a single organic molecule by chains of metal atoms. (2015) (43)
- Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional. (2017) (41)
- Cooperative effects in molecular conduction (2007) (39)
- One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation. (2014) (39)
- Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional. (2017) (39)
- Ab initio calculations for structure and temperature effects on the polarizabilities of Na n ( n 2 0 ) clusters (2000) (38)
- Electronic properties of organic-based interfaces (2010) (38)
- Magnetic Properties of Fe/Cu Codoped ZnO Nanocrystals (2012) (37)
- Ab initio absorption spectra of Ge nanocrystals (2005) (37)
- Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems (2017) (36)
- Gas-phase valence-electron photoemission spectroscopy using density functional theory. (2014) (36)
- Constructing CH3NH3PbI3 and CH3NH3PbBr3 Perovskite Thin Film Electronic Structure from Single Crystal Band Structure Measurements (2019) (35)
- Infrared Absorption Spectrum of Brushite from First Principles (2014) (35)
- Spin injection across the Fe/GaAs interface: Role of interfacial ordering (2009) (34)
- Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)] (2010) (34)
- Deviations from piecewise linearity in the solid-state limit with approximate density functionals. (2014) (34)
- Frontier Orbital Model of Semiconductor Surface Passivation: Dicarboxylic Acids on n- and p-GaAs (2000) (33)
- Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3. (2018) (33)
- Corrigendum: Origin and structure of polar domains in doped molecular crystals (2017) (33)
- Surface photovoltage spectroscopy of quantum wells and superlattices (1996) (33)
- Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory. (2018) (33)
- Band gap determination of semiconductor powders via surface photovoltage spectroscopy (1999) (32)
- Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions. (2016) (32)
- Optically functional isoxanthopterin crystals in the mirrored eyes of decapod crustaceans (2018) (32)
- Quantitative assessment of the photosaturation technique (1998) (32)
- Low-lying excited states in crystalline perylene (2017) (31)
- Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach (2019) (31)
- Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations (2011) (31)
- Parallel implementation of time-dependent density functional theory☆ (2003) (31)
- Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules. (2009) (31)
- Radiation damage to alkyl chain monolayers on semiconductor substrates investigated by electron spectroscopy. (2006) (30)
- Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units (2011) (30)
- Enhanced Magnetoresistance in Molecular Junctions by Geometrical Optimization of Spin-Selective Orbital Hybridization. (2016) (30)
- Biologically Controlled Morphology and Twinning in Guanine Crystals. (2017) (30)
- Constructing the Electronic Structure of CH3NH3PbI3 and CH3NH3PbBr3 Perovskite Thin Films from Single-Crystal Band Structure Measurements. (2019) (29)
- Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: the case of LiF (2011) (28)
- Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional. (2017) (28)
- Role of Backbone Charge Rearrangement in the Bond-Dipole and Work Function of Molecular Monolayers (2011) (28)
- Effect of Molecule–Surface Reaction Mechanism on the Electronic Characteristics and Photovoltaic Performance of Molecularly Modified Si (2013) (27)
- Tangential ligand-induced strain in icosahedral Au13. (2007) (27)
- Long-Range Spin-Selective Transport in Chiral Metal–Organic Crystals with Temperature-Activated Magnetization (2020) (27)
- Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional (2020) (26)
- Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation (2016) (25)
- Molecule-lead coupling at molecular junctions: relation between the real- and state-space perspectives. (2015) (25)
- Burstein-Moss shift of n-doped In{sub 0.53}Ga{sub 0.47}As/InP (2001) (25)
- Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects. (2019) (25)
- Multiscale approach to the electronic structure of doped semiconductor surfaces (2014) (24)
- Laser surface photovoltage spectroscopy: A new tool for the determination of surface state distributions (1993) (24)
- Yellow luminescence and Fermi level pinning in GaN layers (2000) (24)
- Surface photovoltage spectroscopy of thin films (1996) (24)
- Bioinspired Flexible and Tough Layered Peptide Crystals (2018) (23)
- Origin and structure of polar domains in doped molecular crystals (2016) (23)
- Effect of air annealing on the electronic properties of CdSCu(In,Ga)Se2 solar cells (1996) (23)
- Electronic Characterization of Si(100)-Bound Alkyl Monolayers Using Kelvin Probe Force Microscopy (2008) (22)
- Quantitative surface photovoltage spectroscopy of semiconductor interfaces (1995) (22)
- Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density functional theory using the ensemble-generalization approach (2015) (21)
- Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional. (2013) (21)
- Probing the orbital origin of conductance oscillations in atomic chains. (2014) (21)
- Quality control and characterization of Cu(In,Ga)Se2-based thin-film solar cells by surface photovoltage spectroscopy (1998) (20)
- Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units (2012) (19)
- The molecularly controlled semiconductor resistor: how does it work? (2009) (17)
- Surface photovoltage measurements in liquids (1999) (16)
- Determining band offsets using surface photovoltage spectroscopy: The InP/In0.53Ga0.47As heterojunction (1996) (16)
- Defect-Dominated Charge Transport in Si-Supported CdSe Nanoparticle Films (2008) (16)
- Cooperative effects in molecular conduction II: The semiconductor-metal molecular junction. (2009) (16)
- Optical constants of In0.53Ga0.47As/InP: Experiment and modeling (2002) (16)
- Biogenic Scatterers, Mirrors, Multilayer Reflectors and Photonic Crystals. Futuristic Ancient Technologies (2018) (16)
- Charge Density and Band Offsets at Heterovalent Semiconductor Interfaces (2018) (16)
- The Effect of Ionic Composition on Acoustic Phonon Speeds in Hybrid Perovskites from Brillouin Spectroscopy and Density Functional Theory (2018) (16)
- Photoelectron spectroscopy as a structural probe of intermediate size clusters. (2005) (16)
- Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional. (2020) (16)
- Exact Generalized Kohn-Sham Theory for Hybrid Functionals (2019) (16)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue. (2015) (15)
- In-situ monitoring of surface chemistry and charge transfer at semiconductor surfaces (1996) (15)
- Partial density of occupied valence states by x-ray standing waves and high-resolution photoelectron spectroscopy (2001) (15)
- Understanding the Metal–Molecule Interface from First Principles (2013) (15)
- Integrated circuits based on nanoscale vacuum phototubes (2008) (14)
- Ensemble generalized Kohn-Sham theory: The good, the bad, and the ugly. (2020) (14)
- Constructing band diagrams of semiconductor heterojunctions (1995) (14)
- Simulated doping of Si from first principles using pseudo-atoms (2013) (13)
- Effect of Doping Density on the Charge Rearrangement and Interface Dipole at the Molecule–Silicon Interface (2013) (13)
- Electronic characterization of heterojunctions by surface potential monitoring (1995) (13)
- Are Defects in Lead-Halide Perovskites Healed, Tolerated, or Both? (2021) (13)
- Polarizability of small carbon cluster anions from first principles. (2007) (13)
- Guanine and 7,8-dihydroxanthopterin reflecting crystals in the zander fish eye: crystal locations, compositions, and structures. (2019) (12)
- Real-space pseudopotential method for spin-orbit coupling within density functional theory (2007) (12)
- Excited-state forces within time-dependent density-functional theory: A frequency-domain approach (2007) (12)
- Band offset formation at semiconductor heterojunctions through density-based minimization of interface energy (2016) (12)
- Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study (2018) (11)
- Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory. (2019) (11)
- Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation. (2013) (11)
- Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles (2018) (10)
- Hyperpolarizabilities of molecular chains: A real-space approach (2006) (10)
- Chemical Bonding and Many-Body Effects in Site-Specific X-ray Photoelectron Spectra of Corundum V2O3 (2007) (10)
- Ionisation and (de-)protonation energies of gas-phase amino acids from an optimally tuned range-separated hybrid functional (2016) (10)
- The pursuit of stability in halide perovskites: the monovalent cation and the key for surface and bulk self-healing. (2020) (10)
- Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps (2009) (10)
- Using real space pseudopotentials for the electronic structure problem (2003) (10)
- Using real space pseudopotentials for the electronic structure problem (2003) (10)
- Photoemission spectra of deuterated silicon clusters: experiment and theory (2003) (10)
- Transferable screened range-separated hybrids for layered materials: The cases of MoS2 and h-BN (2019) (9)
- Mechanically rigid supramolecular assemblies formed from an Fmoc-guanine conjugated peptide nucleic acid (2019) (9)
- New approach to quantitative surface photovoltage spectroscopy analysis (1993) (9)
- Real-space method for highly parallelizable electronic transport calculations (2014) (9)
- Double excitations in molecules from ensemble density functionals: Theory and approximations (2021) (8)
- Spatial Phase Distributions in Solution-Based and Evaporated Cs–Pb–Br Thin Films (2019) (8)
- Real-space pseudopotential method for noncollinear magnetism within density functional theory (2009) (8)
- Optical properties of small silver clusters supported at MgO (2007) (8)
- The nature of dynamic disorder in lead halide perovskite crystals (Conference Presentation) (2016) (8)
- Band diagram and band line‐up of the polycrystalline CdS/Cu(In,Ga)Se2 heterojunction and its response to air annealing (2008) (8)
- Structure and Morphology of Light-Reflecting Synthetic and Biogenic Polymorphs of Isoxanthopterin: A Comparison (2019) (8)
- Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals (2018) (8)
- Mechanism and Timescales of Reversible p‐Doping of Methylammonium Lead Triiodide by Oxygen (2021) (8)
- Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer. (2018) (7)
- Photoelectron spectra of copper oxide cluster anions from first principles methods. (2018) (7)
- Development of latent fingerprints using a corona discharge. (1997) (7)
- Effect of binding group on hybridization across the silicon/aromatic-monolayer interface (2015) (7)
- Spin‐polarized electronic structure of Mn–IV–V2 chalcopyrites (2006) (7)
- Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide (2021) (6)
- Cumulative polarization in conductive interfacial ferroelectrics. (2022) (6)
- Electronic structure and spin polarization of MnGaP (2004) (6)
- Density Functional Theory of Transition Metal Phthalocyanines (2009) (6)
- Order and Disorder in Calcium Oxalate Monohydrate: Insights from First-Principles Calculations (2020) (6)
- Generalized Heisenberg-Type Magnetic Phenomena in Coordination Polymers with Nickel–Lanthanide Dinuclear Units (2021) (5)
- Vibrational properties of isotopically enriched materials: the case of calcite (2018) (5)
- Space-Filling Curves for Real-Space Electronic Structure Calculations. (2021) (5)
- Quantitative explanation of the Schottky barrier height (2021) (5)
- Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver (2019) (5)
- Describing both Dispersion and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers (2010) (4)
- Single Excitation Energies Obtained from the Ensemble "HOMO-LUMO Gap": Exact Results and Approximations. (2022) (4)
- Reflection anisotropy spectroscopy, surface photovoltage spectroscopy, and contactless electroreflectance investigation of the InP/In0.53Ga0.47As(001) heterojunction system (1996) (4)
- Effect of Internal Heteroatoms on Level Alignment at Metal/Molecular Monolayer/Si Interfaces (2018) (4)
- Real-space pseudopotential method for computing the vibrational Stark effect. (2016) (3)
- Measurements of the stabilities of isolated retinal chromophores. (2017) (3)
- Role of long-range exact exchange in polaron charge transition levels: The case of MgO (2020) (3)
- Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations (2020) (3)
- Erratum: “Ab initio structures and polarizabilities of sodium clusters” [J. Chem. Phys. 115, 4322 (2001)] (2001) (3)
- Bulklike band-offset mystery solved through energy minimization: Lessons from perovskite oxide heterojunctions (2019) (3)
- Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides (2021) (3)
- Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations (2022) (3)
- Accurate magnetic couplings in chromium-based molecular rings from broken-symmetry calculations within density functional theory. (2019) (2)
- Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals (2022) (2)
- Systematic modification of the indium tin oxide work function via side-chain modulation of an amino-acid functionalization layer. (2019) (2)
- First Principles Theory of Nano-Materials, Spintronic Materials, and Nano-Spintronic Materials (2007) (2)
- Electronic Coupling and Electrocatalysis in Redox Active Fused Iron Corroles (2022) (2)
- Fermi level pinning for zinc-blende semiconductors explained with interface bonds (2021) (2)
- Polymorphism, Structure, and Nucleation of Cholesterol·H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective (2021) (2)
- Optical constants of In 0.53 Ga 0.47 As'InP: Experiment and modeling (2002) (2)
- Color corona discharge images (1996) (2)
- Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional (2020) (2)
- Nuclear cusps and singularities in the nonadditive kinetic potential bifunctional from analytical inversion (2022) (1)
- Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules. (2011) (1)
- THz Spectroscopy of 2,4,6-trinitrotoluene Molecular Solids from First Principles (2018) (1)
- Chemical bonding and many-body effects in site-specific x-ray photoelectron spectra of corundum V 2 O 3 (2007) (1)
- Double Excitations from Ensemble Density Functionals: Theory and Approximations (2021) (1)
- Molecular Conduction Junctions: Intermolecular Effects (2010) (1)
- An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids (2022) (1)
- Real‐Space Crystal Structure Analysis by Low‐Dose Focal‐Series TEM Imaging of Organic Materials with Near‐Atomic Resolution (2022) (1)
- Asymptotic Behavior of the Hartree-exchange and Correlation Potentials for Fractional Electron Numbers in Atoms (2019) (1)
- Inter-Layer Potential for Graphene / h-BN Heterostructures Supplementary Information (2016) (1)
- Isoxanthopterin: An Optically Functional Biogenic Crystal in the Eyes of Decapod Crustaceans (2017) (1)
- Biogenic twinned crystals exhibiting unique morphological symmetry (2017) (1)
- Erratum: Origin and structure of polar domains in doped molecular crystals (2017) (1)
- Masthead (Adv. Theory Simul. 10/2021) (2021) (0)
- Theoretical spectroscopy of organic semiconductors: challenges and progress (2010) (0)
- Masthead (Adv. Theory Simul. 11/2020) (2020) (0)
- SERS detection of vibrational Stark effect using PCBM-based molecular junctions (2015) (0)
- Adiabatic Connection for Range‐Separated Hybrid Functionals (2022) (0)
- ssed the the of med Constructing band diagrams of semiconductor heterojunctions (1996) (0)
- Masthead (Adv. Theory Simul. 8/2021) (2021) (0)
- Elimination of the fractional dissociation problem in Kohn-Sham DFT using the ensemble-generalization approach (2015) (0)
- The role of dimensionality on the molecule-lead coupling in molecular electronic junctions (2015) (0)
- Self-optimizing Kohn-Sham hybrid functional (2011) (0)
- Yellow luminescence and electrical conductivity in GaN (1999) (0)
- Time-dependent generalized Kohn–Sham theory (2018) (0)
- What's so special about metal halide perovskites (HaPs)? (2016) (0)
- Masthead (Adv. Theory Simul. 2/2021) (2021) (0)
- B-1 : P 08 AB INITIO CHARACTERIZATION OF THE CUBIC , TETRAGONAL , MONOCLINIC AND RUTILE PHASES OF ZIRCONIA BY DIFFERENT SPECTROSCOPIC TECHNIQUES (0)
- Elastic properties of hybrid organic-inorganic perovskites by Brillouin microspectroscopy and density functional theory (2018) (0)
- B-1 : P 08 AB INITIO CHARACTERIZATION OF THE CUBIC , TETRAGONAL , MONOCLINIC AND RUTILE PHASES OF ZIRCONIA BY DIFFERENT SPECTROSCOPIC TECHNIQUES (0)
- Hybrid Organic − Inorganic Perovskites on the Move Published as part of the Accounts of Chemical Research special issue “ Lead Halide Perovskites for Solar Energy Conversion ” (2016) (0)
- Electronic structure of CuPc from an optimally-tuned range-separated hybrid functional (2014) (0)
- Masthead (Adv. Theory Simul. 5/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 2/2020) (2020) (0)
- Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory (2017) (0)
- Development in the DFT estimates of magnetic couplings in chromium-based molecular rings from an optimally-tuned range separated hybrid functional (2017) (0)
- Masthead (Adv. Theory Simul. 4/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 1/2021) (2021) (0)
- Masthead (Adv. Theory Simul. 2/2022) (2022) (0)
- Advances in Real Space Methods to Solve the Kohn-Sham Equation (2017) (0)
- Masthead (Adv. Theory Simul. 7/2021) (2021) (0)
- Nano phototubes-A new approach towards electronics (2008) (0)
- Local polar fluctuations in lead halide perovskites (2017) (0)
- A General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations. (2020) (0)
- Exact Exchange calculations for periodic systems: a real space approach (2011) (0)
- Masthead (Adv. Theory Simul. 6/2020) (2020) (0)
- Stiffness of Diphenylalanine-Based Molecular Solids from First Principles Calculations (2013) (0)
- Special Issue: Materials Research in Israel (2018) (0)
- Masthead (Adv. Theory Simul. 3/2022) (2022) (0)
- Photoelectron spectra of copper oxide (Cu$_x$O$_y^-$, $x=1-2$, $y=1-4$) clusters from first principles (2015) (0)
- Structural, Electronic, and Optical Properties of Organic Electronic Materials from Density Functional Theory (2015) (0)
- Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: the Case of the Br Vacancy in CsPbBr3 (2018) (0)
- Calculating the Structure of Isoxanthopterin Crystals, Efficient Reflectors in the Crustacean Eyes (2018) (0)
- Spectroscopy of organic semiconductors from first principles (2011) (0)
- Masthead (Adv. Theory Simul. 1/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 3/2020) (2020) (0)
- Magnetic Doping of Quantum Dots (2005) (0)
- Parallelized electronic transport calculations in real space (2013) (0)
- Progress in Boron Subnaphthalocyanines (BsubNcs) –Targeting Bay Position Halogenation and Avoiding It and Its Electrochemical Impact (2021) (0)
- The role of surface states in the photoelectrochemistry of CdSe quantum dot films (1996) (0)
- \textbf{Probing the molecular structure of doped sites within crystals by Pyroelectricity and Dispersion Corrected DFT modeling} (2016) (0)
- Accurate Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from a Density Functional Theory-Based Approach (2015) (0)
- Special Issue: Computational Materials Science in Israel (2020) (0)
- Masthead (Adv. Theory Simul. 4/2023) (2023) (0)
- First-principles study of the electronic structure of organic semiconductors (2010) (0)
- Masthead (Adv. Theory Simul. 3/2023) (2023) (0)
- Band gaps of halide perovskites from a Wannier-localized optimally tuned screened range-separated hybrid functional (2022) (0)
- Masthead (Adv. Theory Simul. 5/2021) (2021) (0)
- Predicting both dispersion interactions and electronic structure using density functional theory (2010) (0)
- Masthead (Adv. Theory Simul. 11/2021) (2021) (0)
- Abstract Submitted for the MAR09 Meeting of The American Physical Society Density Functional Theory of Transition Metal Phthalocyanines (2012) (0)
- Masthead (Adv. Theory Simul. 5/2022) (2022) (0)
- Effects of mirror jitter and loss modulation in Q-switched lasers: a state-space analysis. (1994) (0)
- Electronic and optical excitations from screened range-separated hybrid density functional theory (2019) (0)
- Uncovering Multiple Intrinsic Chiral Phases in (PEA)2PbI4 halide Perovskites (2022) (0)
- Temperature dependent polarizabilities in sodium clusters (2001) (0)
- Experimental Determination of Chemical Hybridization in Rutile TiO 2 using Site-specific X-ray Photoelectron Spectroscopy (2001) (0)
- Masthead (Adv. Theory Simul. 10/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 12/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 1/2022) (2022) (0)
- Bionanostructures: Bioinspired Flexible and Tough Layered Peptide Crystals (Adv. Mater. 5/2018) (2018) (0)
- Analytic inversion procedure for the exact non-additive kinetic potential functional V nad (2020) (0)
- Electrochemical Doping of Halide Perovskites by Noble Metal Interstitial Cations. (2023) (0)
- Ion Migration in Lead-Halide Perovskites: Insights from First-Principles Calculations (2017) (0)
- 1 Interlayer Potential for Hexagonal Boron Nitride Supplementary Material (2013) (0)
- A Combined Theoretical and Experimental View on Valence and Conduction Band Densities of States of Lead Halide Perovskites (2017) (0)
- Optimally tuned starting point for single-shot <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> calculations of solids (2022) (0)
- First-Principles Studies of the Vibrational Stark Effect in C60 (2013) (0)
- Screened Range-Separated Hybrid Functional and GW + GW-BSE Calculations of Prototypical Semiconductors: A Comparison (2019) (0)
- Self-induced quantum-confined Stark effect in monolayers of polar molecules (2011) (0)
- Structure and Properties of Cu-Phthalocyanine-Based Molecular Solids from First Principles (2022) (0)
- Understanding Singlet and Triplet Excitons in Acene Crystals from First Principles (2014) (0)
- Masthead (Adv. Theory Simul. 9/2021) (2021) (0)
- Van der Waals Dispersion Interactions and Excited States of Oligoacene Molecular Crystals (2015) (0)
- Relating Crystal Structure and the Charge-Transfer Nature of Excitons in Pentacene from First Principles (2013) (0)
- List of Conference Participants List of Invited Speakers Name Institution Country Email Talk 1. Professor (2014) (0)
- Self-energy-corrected electronic energy level alignment in molecular junctions and at interfaces with hybrid functionals (2015) (0)
- Scalable real space pseudopotential density functional codes for materials in the exascale regime (2016) (0)
- Structural studies by cryo-electron microscopy : Achievements , Prospects , and Challenges (2018) (0)
- Electron impact detachment of small negative clusters (2005) (0)
- Band structure of polyethylene from many-body perturbation theory (2013) (0)
- ASSESSMENT OF THE PERFORMANCE OF SEVERAL DENSITY FUNCTIONALS IN BAND STRUCTURE AND DENSITY OF STATES CALCULATION (2009) (0)
- Conjugated molecules as amplifiers of anisotropic magneto-resistance in molecular junctions (2015) (0)
- Performance of optimally-tuned range-separated hybrid functionals in predicting molecular valence-electron spectra (2014) (0)
- Masthead (Adv. Theory Simul. 11/2022) (2022) (0)
- Masthead (Adv. Theory Simul. 9/2022) (2022) (0)
- Band gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations (2014) (0)
- Two-dimensional carrier gas at a polar interface without surface band gap states: A first-principles perspective (2023) (0)
- Masthead (Adv. Theory Simul. 10/2022) (2022) (0)
- Masthead (Adv. Theory Simul. 3/2021) (2021) (0)
- Summary Abstract: Laser Surface Photovoltage Spectroscopy - A New Tool for Determination of Surface State Distributions and Properties (1994) (0)
- Lawrence Berkeley National Laboratory Recent Work Title Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional Permalink (2017) (0)
- Masthead (Adv. Theory Simul. 7/2022) (2020) (0)
- Theoretical and experimental electronic structure of quinacridone (2015) (0)
- Hydrogen freedom linked to perovskite efficiency (2021) (0)
- Structural Dynamics in Lead-Halide Perovskites from First-Principles (2018) (0)
- Masthead (Adv. Theory Simul. 8/2022) (2022) (0)
- Computational Modelling of Organic Semiconductors: From the Quantum World to Actual Devices (2015) (0)
- SEMICONDUCTOR PHYSICS | Surface Photovoltage Spectroscopy of Semiconductors (2005) (0)
- Abstract Submitted for the MAR15 Meeting of The American Physical Society (2014) (0)
- Masthead (Adv. Theory Simul. 4/2021) (2021) (0)
- Masthead (Adv. Theory Simul. 6/2022) (2022) (0)
- Progress on Boron Subnaphthalocyanines (BsubNcs) and Associated Hybrids Towards Organic Electronic Applications and Their Electrochemical Properties (2022) (0)
- Exploring the nature of low-lying excited-states in molecular crystals from many-body perturbation theory beyond the Tamm-Dancoff Approximation (2016) (0)
- Masthead (Adv. Theory Simul. 8/2020) (2020) (0)
- Exploring Level Alignment in Molecule-Metal Interfaces with Optimally-Tuned Range-Separated Hybrid Functionals (2016) (0)
- Study of loss modulation and mechanical noise in rotating mirror Q-switched lasers (1993) (0)
- Fe‐porphyrin on Co(001) and Cu(001): A Comparative Dispersion‐augmented Density Functional Theory Study (2020) (0)
- A new Laplacian representation for real-space calculations of general periodic and partially periodic systems (2009) (0)
- Understanding the Role of Orientational Heterogeneity on Photophysical Properties of Organic Polycrystalline Films (2014) (0)
- Masthead (Adv. Theory Simul. 6/2021) (2021) (0)
- Range-Separated Hybrid Functional Pseudopotentials (2023) (0)
- Masthead (Adv. Theory Simul. 9/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 12/2019) (2019) (0)
- Masthead (Adv. Theory Simul. 4/2022) (2022) (0)
- Understanding electronic properties at organic/silicon interfaces from first principles (2007) (0)
- Langmuir. Biographical sketches. (2012) (0)
- Relating Molecular-Scale Structure to Spectroscopy in Pentacene-Perfluoropentacene Donor-Acceptor Assemblies from First-Principles (2012) (0)
- Exploring the Vibrational Stark Effect in Fullerene and Derivatives from First Principles (2014) (0)
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What Schools Are Affiliated With Leeor Kronik?
Leeor Kronik is affiliated with the following schools:
