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Lista de obras de Leeor Kronik

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

scientific article published on 01 May 2014

Accurate Magnetic Couplings in Chromium-Based Molecular Rings from Broken-Symmetry Calculations within Density Functional Theory

artículo científico publicado en 2019

Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide

artículo científico publicado en 2021

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

artículo científico publicado en 2015

Atomically wired molecular junctions: connecting a single organic molecule by chains of metal atoms

artículo científico publicado en 2013

Bioinspired Flexible and Tough Layered Peptide Crystals.

artículo científico publicado en 2017

Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3

artículo científico publicado en 2019

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

artículo científico publicado en 2018

Charge transport across metal/molecular (alkyl) monolayer-Si junctions is dominated by the LUMO level

scholarly article in Physical Review B, vol. 85 no. 4, January 2012

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

artículo científico publicado en 2011

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

artículo científico publicado en 2016

Collectively induced quantum-confined Stark effect in monolayers of molecules consisting of polar repeating units

artículo científico publicado en 2011

Computing surface dipoles and potentials of self-assembled monolayers from first principles

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

scientific article published on 25 January 2019

Cooperative effects and dipole formation at semiconductor and self-assembled-monolayer interfaces

scholarly article in Physical Review B, vol. 73 no. 19, May 2006

Cooperative effects in molecular conduction II: The semiconductor-metal molecular junction.

artículo científico publicado en 2009

Curvature and Frontier Orbital Energies in Density Functional Theory

artículo científico publicado en 2012

Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins.

artículo científico publicado en 2010

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers.

artículo científico publicado en 2009

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

artículo científico publicado en 2015

Dielectric Screening Meets Optimally Tuned Density Functionals.

artículo científico publicado en 2018

Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units

artículo científico publicado en 2012

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

artículo científico publicado en 2011

Distinction between surface and bulk states in surface-photovoltage spectroscopy

artículo científico publicado en 1994

Double excitations in molecules from ensemble density functionals: Theory and approximations

artículo científico publicado en 2021

Effect of Molecule-Surface Reaction Mechanism on the Electronic Characteristics and Photovoltaic Performance of Molecularly Modified Si

artículo científico publicado en 2013

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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

Effects of mirror jitter and loss modulation in Q-switched lasers: a state-space analysis

artículo científico publicado el 20 de enero de 1994

Electrical response of molecular chains from density functional theory

scientific article published on 15 November 2004

Electronic Properties of Organic-Based Interfaces

article

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

artículo científico publicado en 2015

Electronic level alignment at a metal-molecule interface from a short-range hybrid functional

artículo científico publicado en 2011

Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3dorbitals

scholarly article in Physical Review B, vol. 87 no. 7, February 2013

Electronic structure of Si(111)-bound alkyl monolayers: Theory and experiment

scholarly article in Physical Review B, vol. 74 no. 16, October 2006

Electronic structure of copper phthalocyanine: a comparative density functional theory study.

artículo científico publicado en 2008

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

artículo científico publicado en 2018

Electrostatic Properties of Adsorbed Polar Molecules: Opposite Behavior of a Single Molecule and a Molecular Monolayer

artículo científico publicado en 2007

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

artículo científico publicado en 2016

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

artículo científico publicado en 2012

Excited-State Properties of Molecular Solids from First Principles

artículo científico publicado en 2016

Experimental and theoretical electronic structure of quinacridone

artículo científico publicado en 2014

Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules.

artículo científico publicado en 2009

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

artículo científico publicado en 2010

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

scientific article published on 16 November 2018

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

artículo científico publicado en 2014

Guanine and 7,8-Dihydroxanthopterin Reflecting Crystals in the Zander Fish Eye: Crystal Locations, Compositions, and Structures

artículo científico publicado en 2019

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

artículo científico publicado en 2016

Highest electron affinity as a predictor of cluster anion structures

scientific article published on 01 September 2002

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

artículo científico publicado en 2015

Hybridization and bond-orbital components in site-specific X-ray photoelectron spectra of rutile TiO2

scientific article published on 26 July 2002

Hybrids of Organic Molecules and Flat, Oxide-Free Silicon: High-Density Monolayers, Electronic Properties, and Functionalization

artículo científico publicado en 2012

Inter-layer potential for hexagonal boron nitride

scientific article published on 01 March 2014

Interlayer Potential for Graphene/h-BN Heterostructures

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

Local Polar Fluctuations in Lead Halide Perovskite Crystals

artículo científico publicado en 2017

Local atomic order and infrared spectra of biogenic calcite

artículo científico publicado en 2007

Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation

artículo científico publicado en 2013

Long-Range Spin-Selective Transport in Chiral Metal-Organic Crystals with Temperature-Activated Magnetization

artículo científico publicado en 2020

Low-lying excited states in crystalline perylene.

artículo científico publicado en 2017

Measurements of the stabilities of isolated retinal chromophores

artículo científico publicado en 2017

Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects

scientific article published on 26 December 2019

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

artículo científico publicado en 2015

One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation.

artículo científico publicado en 2014

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

artículo científico publicado en 2018

Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals

artículo científico publicado en 2022

Origin and structure of polar domains in doped molecular crystals.

artículo científico publicado en 2016

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

artículo científico publicado en 2014

Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional

artículo científico publicado en 2013

Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems

artículo científico publicado en 2017

Photoelectron spectra of copper oxide cluster anions from first principles methods

scientific article published on 01 August 2018

Piecewise linearity of approximate density functionals revisited: implications for frontier orbital energies.

artículo científico publicado en 2013

Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional

artículo científico publicado en 2020

Polarizability of Small Carbon Cluster Anions from First Principles

artículo científico publicado en 2007

Polarizability, Susceptibility, and Dielectric Constant of Nanometer-Scale Molecular Films: A Microscopic View

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

artículo científico publicado en 2009

Probing the orbital origin of conductance oscillations in atomic chains

artículo científico publicado en 2014

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

artículo científico publicado en 2018

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

artículo científico publicado en 2012

Radiation damage to alkyl chain monolayers on semiconductor substrates investigated by electron spectroscopy.

artículo científico publicado en 2006

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

scholarly article in Physical Review B, vol. 78 no. 7, August 2008

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

artículo científico publicado en 2015

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

scientific article published on 28 July 2014

Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates

artículo científico publicado en 2018

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

artículo científico publicado en 2014

Single Excitation Energies Obtained from the Ensemble “HOMO–LUMO Gap”: Exact Results and Approximations

artículo científico publicado en 2022

Space-Filling Curves for Real-Space Electronic Structure Calculations

scientific article published on 03 June 2021

Spin injection across the Fe/GaAs interface: Role of interfacial ordering

scholarly article in Physical Review B, vol. 80 no. 20, November 2009

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

artículo científico publicado en 2017

Stacking and registry effects in layered materials: the case of hexagonal boron nitride

artículo científico publicado en 2010

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

artículo científico publicado en 2014

Tangential Ligand-Induced Strain in Icosahedral Au13

scientific article published on 18 August 2007

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

artículo científico publicado en 2018

The Molecularly Controlled Semiconductor Resistor: How does it work?

artículo científico publicado en 2009

The effect of ionic composition on acoustic phonon speeds in hybrid perovskites from Brillouin spectroscopy and density functional theory

article

Theory of hydrogen migration in organic-inorganic halide perovskites

artículo científico publicado en 2015

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

artículo científico publicado en 2016

Unusually Large Young’s Moduli of Amino Acid Molecular Crystals

scientific article published on 16 September 2015

Using optimally tuned range separated hybrid functionals in ground-state calculations: consequences and caveats

artículo científico publicado en 2013

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

Voltage tuning of vibrational mode energies in single-molecule junctions

artículo científico publicado en 2014

What Remains Unexplained about the Properties of Halide Perovskites?

artículo científico publicado en 2018

“Guanigma”: The Revised Structure of Biogenic Anhydrous Guanine