On the public citation graph

Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals

0 signed · 128 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.

Claim with ORCID

Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1097-461x(2000)76:3<407::aid-qua9>3.0.co;2-aopenalex-snapshot

Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials

inferredcites →https://doi.org/10.1002/cber.19831160807openalex-snapshot

Elektron‐Donor‐Acceptor‐Verbindungen, XXIX. Elektron‐Donor‐Acceptor‐Paracyclophane mit 7,7,8,8‐Tetracyanchinodimethan (TCNQ) als Acceptor‐Einheit

inferredcites →https://doi.org/10.1002/cber.19831161206openalex-snapshot

Elektron‐Donor‐Acceptor‐Verbindungen, XXXIII. Intramolekulare Chinhydrone der [3.3]Paracyclophan‐Reihe

inferredcites →https://doi.org/10.1002/qua.560260826openalex-snapshot

A linear response, coupled-cluster theory for excitation energy

inferredcites →https://doi.org/10.1002/qua.560560417openalex-snapshot

Density functionals for the Yukawa electron‐electron interaction

inferredcites →https://doi.org/10.1016/0009-2614(95)01310-5openalex-snapshot

Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements

inferredcites →https://doi.org/10.1016/0013-4686(68)80032-5openalex-snapshot

Homogeneous and heterogeneous optical and thermal electron transfer

inferredcites →https://doi.org/10.1016/j.cplett.2004.03.142openalex-snapshot

Calculating electron transfer couplings by the Spin-Flip approach: energy splitting and dynamical correlation effects

inferredcites →https://doi.org/10.1016/s0009-2614(97)00758-6openalex-snapshot

Combining long-range configuration interaction with short-range density functionals

inferredcites →https://doi.org/10.1016/s0009-2614(99)00128-1openalex-snapshot

Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials

inferredcites →https://doi.org/10.1016/s0031-8914(34)90011-2openalex-snapshot

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

inferredcites →https://doi.org/10.1021/ar800153fopenalex-snapshot

The Electronic Couplings in Electron Transfer and Excitation Energy Transfer

inferredcites →https://doi.org/10.1021/cr00005a007openalex-snapshot

Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions

inferredcites →https://doi.org/10.1021/ct2009363openalex-snapshot

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

inferredcites →https://doi.org/10.1021/j100096a001openalex-snapshot

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

inferredcites →https://doi.org/10.1021/j100182a032openalex-snapshot

Long-range interactions in a series of rigid nonconjugated dienes. 1. Distance dependence of the .pi.+,.pi.- and .pi.+*,.pi.-* splittings determined from ab initio calculations

inferredcites →https://doi.org/10.1021/j100658a012openalex-snapshot

Vapor-phase electron donor-acceptor complexes of tetracyanoethylene and of sulfur dioxide

inferredcites →https://doi.org/10.1021/ja00167a016openalex-snapshot

Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study

inferredcites →https://doi.org/10.1021/ja01123a067openalex-snapshot

Molecular Compounds and their Spectra. II

inferredcites →https://doi.org/10.1021/ja039556nopenalex-snapshot

Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes

inferredcites →https://doi.org/10.1021/ja045087topenalex-snapshot

Charge Transport Properties of Tris(8-hydroxyquinolinato)aluminum(III): Why It Is an Electron Transporter

inferredcites →https://doi.org/10.1021/ja054257eopenalex-snapshot

Absolute Rates of Hole Transfer in DNA

inferredcites →https://doi.org/10.1021/ja061827hopenalex-snapshot

Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors

inferredcites →https://doi.org/10.1021/ja8087482openalex-snapshot

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

inferredcites →https://doi.org/10.1021/ja808998qopenalex-snapshot

Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1ππ* Excitonic Bright States

inferredcites →https://doi.org/10.1021/jp0142886openalex-snapshot

Multistate Effects in Calculations of the Electronic Coupling Element for Electron Transfer Using the Generalized Mulliken−Hush Method

inferredcites →https://doi.org/10.1021/jp053712qopenalex-snapshot

Ab Initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken−Hush with Configuration-Interaction Singles

inferredcites →https://doi.org/10.1021/jp710179ropenalex-snapshot

Double-Hybrid Functionals for Thermochemical Kinetics

inferredcites →https://doi.org/10.1021/jp803606nopenalex-snapshot

A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation

inferredcites →https://doi.org/10.1021/jp9528830openalex-snapshot

Conductivity in Polyacetylene. 3. Ab Initio Calculations for a Two-Site Model for Electron Transfer

inferredcites →https://doi.org/10.1021/jz200655fopenalex-snapshot

Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

inferredcites →https://doi.org/10.1021/jz3015937openalex-snapshot

Curvature and Frontier Orbital Energies in Density Functional Theory

inferredcites →https://doi.org/10.1021/jz3021292openalex-snapshot

Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors

inferredcites →https://doi.org/10.1039/b617919copenalex-snapshot

A well-tempered density functional theory of electrons in molecules

inferredcites →https://doi.org/10.1063/1.1319649openalex-snapshot

Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra

inferredcites →https://doi.org/10.1063/1.1383587openalex-snapshot

A long-range correction scheme for generalized-gradient-approximation exchange functionals

inferredcites →https://doi.org/10.1063/1.1430255openalex-snapshot

Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials

inferredcites →https://doi.org/10.1063/1.1502255openalex-snapshot

Fragment charge difference method for estimating donor–acceptor electronic coupling: Application to DNA π-stacks

inferredcites →https://doi.org/10.1063/1.1516800openalex-snapshot

The analog of Koopmans’ theorem in spin-density functional theory

inferredcites →https://doi.org/10.1063/1.1582839openalex-snapshot

Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials

inferredcites →https://doi.org/10.1063/1.1590951openalex-snapshot

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

inferredcites →https://doi.org/10.1063/1.1615476openalex-snapshot

Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies

inferredcites →https://doi.org/10.1063/1.1633756openalex-snapshot

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory

inferredcites →https://doi.org/10.1063/1.1674408openalex-snapshot

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

inferredcites →https://doi.org/10.1063/1.1688752openalex-snapshot

A long-range-corrected time-dependent density functional theory

inferredcites →https://doi.org/10.1063/1.2148954openalex-snapshot

Semiempirical hybrid density functional with perturbative second-order correlation

inferredcites →https://doi.org/10.1063/1.2155433openalex-snapshot

Triplet-triplet energy-transfer coupling: Theory and calculation

inferredcites →https://doi.org/10.1063/1.2207613openalex-snapshot

The dynamical correlation in spacer-mediated electron transfer couplings

inferredcites →https://doi.org/10.1063/1.2244560openalex-snapshot

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals

inferredcites →https://doi.org/10.1063/1.2409292openalex-snapshot

Assessment of a long-range corrected hybrid functional

inferredcites →https://doi.org/10.1063/1.2795709openalex-snapshot

Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers

inferredcites →https://doi.org/10.1063/1.2921797openalex-snapshot

Generalized gradient approximation model exchange holes for range-separated hybrids

inferredcites →https://doi.org/10.1063/1.2954017openalex-snapshot

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

inferredcites →https://doi.org/10.1063/1.2978377openalex-snapshot

Hybrid functionals with local range separation

inferredcites →https://doi.org/10.1063/1.3073302openalex-snapshot

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

inferredcites →https://doi.org/10.1063/1.3244209openalex-snapshot

Long-range corrected double-hybrid density functionals

inferredcites →https://doi.org/10.1063/1.3269030openalex-snapshot

Koopmans’ springs to life

inferredcites →https://doi.org/10.1063/1.3491272openalex-snapshot

On Koopmans’ theorem in density functional theory

inferredcites →https://doi.org/10.1063/1.3702391openalex-snapshot

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

inferredcites →https://doi.org/10.1063/1.446574openalex-snapshot

Application of cluster expansion techniques to open shells: Calculation of difference energies

inferredcites →https://doi.org/10.1063/1.449630openalex-snapshot

Charge transfer in polypyrrole

inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot

Density-functional thermochemistry. III. The role of exact exchange

inferredcites →https://doi.org/10.1063/1.472933openalex-snapshot

Rationale for mixing exact exchange with density functional approximations

inferredcites →https://doi.org/10.1063/1.474741openalex-snapshot

Inelastic tunneling in long-distance biological electron transfer reactions

inferredcites →https://doi.org/10.1063/1.475638openalex-snapshot

The development of new exchange-correlation functionals

inferredcites →https://doi.org/10.1063/1.475855openalex-snapshot

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

inferredcites →https://doi.org/10.1063/1.477711openalex-snapshot

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot

Toward reliable density functional methods without adjustable parameters: The PBE0 model

inferredcites →https://doi.org/10.1063/1.480688openalex-snapshot

Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials

inferredcites →https://doi.org/10.1073/pnas.0901093106openalex-snapshot

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

inferredcites →https://doi.org/10.1080/00268976.2014.952696openalex-snapshot

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

inferredcites →https://doi.org/10.1103/physrev.136.b864openalex-snapshot

Inhomogeneous Electron Gas

inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot

Self-Consistent Equations Including Exchange and Correlation Effects

inferredcites →https://doi.org/10.1103/physreva.30.2745openalex-snapshot

Exact differential equation for the density and ionization energy of a many-particle system

inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot

Density-functional exchange-energy approximation with correct asymptotic behavior

inferredcites →https://doi.org/10.1103/physreva.49.2421openalex-snapshot

Exchange-correlation potential with correct asymptotic behavior

inferredcites →https://doi.org/10.1103/physrevb.18.7165openalex-snapshot

Proof that ∂ E ∂ n i = ε in density-functional theory

inferredcites →https://doi.org/10.1103/physrevb.28.1809openalex-snapshot

Beyond the local-density approximation in calculations of ground-state electronic properties

inferredcites →https://doi.org/10.1103/physrevb.31.3231openalex-snapshot

Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues

inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

inferredcites →https://doi.org/10.1103/physrevb.41.7868openalex-snapshot

Good semiconductor band gaps with a modified local-density approximation

inferredcites →https://doi.org/10.1103/physrevb.53.3764openalex-snapshot

Generalized Kohn-Sham schemes and the band-gap problem

inferredcites →https://doi.org/10.1103/physrevlett.39.1098openalex-snapshot

Electrical Conductivity in Doped Polyacetylene

inferredcites →https://doi.org/10.1103/physrevlett.49.1691openalex-snapshot

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot

Generalized Gradient Approximation Made Simple

inferredcites →https://doi.org/10.1103/physrevlett.82.2544openalex-snapshot

Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation

inferredcites →https://doi.org/10.1103/physrevlett.91.146401openalex-snapshot

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

inferredcites →https://doi.org/10.1103/physrevlett.94.043002openalex-snapshot

Density Functional Theory with Correct Long-Range Asymptotic Behavior

inferredcites →https://doi.org/10.1103/revmodphys.73.681openalex-snapshot

Nobel Lecture: Semiconducting and metallic polymers: The fourth generation of polymeric materials

inferredcites →https://doi.org/10.1139/v09-088openalex-snapshot

The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies

inferredcites →https://doi.org/10.1142/2914openalex-snapshot

Recent Advances in Density Functional Methods

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4679482openalex-extracted

First Principles Studies of Some Polymer-Pcbm Complexes for Pv Cells

inferred← citeshttps://doi.org/10.1002/adfm.201703929openalex-snapshot

Triplet Transfer Mediates Triplet Pair Separation during Singlet Fission in 6,13‐Bis(triisopropylsilylethynyl)‐Pentacene

inferred← citeshttps://doi.org/10.1002/jcc.24325openalex-snapshot

A theoretical description of charge reorganization energies in molecular organic P‐type semiconductors

inferred← citeshttps://doi.org/10.1002/jcc.70293openalex-snapshot

Localized Molecular Orbitals for Single Excitation Theories

inferred← citeshttps://doi.org/10.1002/jccs.201500368openalex-snapshot

The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge‐transfer Excitons

inferred← citeshttps://doi.org/10.1002/slct.202100921openalex-snapshot

Halogenation of the Side Chains in Donor‐Acceptor Based Small Molecules for Photovoltaic Applications: Energetics and Charge‐Transfer Properties from DFT/TDDFT Studies

inferred← citeshttps://doi.org/10.1016/j.jpcs.2024.111932openalex-snapshot

First principles studies of some polymer–PCBM complexes for PV cells

inferred← citeshttps://doi.org/10.1016/j.xcrp.2019.100005openalex-snapshot

Tuning Triplet-Pair Separation versus Relaxation Using a Diamond Anvil Cell

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c02505openalex-snapshot

Theoretical Insights into the Generation Mechanism of the Tyr122 Radical Catalyzed by Intermediate X in Class Ia Ribonucleotide Reductase

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00887openalex-snapshot

Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04524openalex-snapshot

Two-Step Machine Learning Approach for Charge-Transfer Coupling with Structurally Diverse Data

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04975openalex-snapshot

A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c05486openalex-snapshot

Understanding Photophysical Properties of Molecules Relevant in Organic Semiconductor Laser Diodes from Electron Localization Function-Tuned and Solvent-Tuned Range-Separated Functionals

inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00162openalex-snapshot

Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b04256openalex-snapshot

Machine Learning for Predicting Electron Transfer Coupling

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b08553openalex-snapshot

First-Principle Determination of Electronic Coupling and Prediction of Charge Recombination Rates in Dye-Sensitized Solar Cells

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b11340openalex-snapshot

Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11343openalex-snapshot

Calculation of Charge-Transfer Electronic Coupling with Nonempirically Tuned Range-Separated Density Functional

inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c00850openalex-snapshot

Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory

inferred← citeshttps://doi.org/10.1021/acsami.5b11554openalex-snapshot

Influence of Phenylethynylene of Push–Pull Zinc Porphyrins on the Photovoltaic Performance

inferred← citeshttps://doi.org/10.1021/acsomega.4c11150openalex-snapshot

Carrier Mobility and Luminescence Properties of a One-Step Synthesized π-Extended Diketopyrrolopyrrole Derivative

inferred← citeshttps://doi.org/10.1039/c5sc00335kopenalex-snapshot

Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics

inferred← citeshttps://doi.org/10.1039/c7cp06660kopenalex-snapshot

Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states

inferred← citeshttps://doi.org/10.1039/c7cp07002kopenalex-snapshot

Electron and excitation energy transfers in covalently linked donor–acceptor dyads: mechanisms and dynamics revealed using quantum chemistry

inferred← citeshttps://doi.org/10.1039/c7tc02254aopenalex-snapshot

Contorted tetrabenzoacenes of varied conjugation: charge transport study with single-crystal field-effect transistors

inferred← citeshttps://doi.org/10.1039/c8tc00840jopenalex-snapshot

Hydrogen-bonded azaphenacene: a strategy for the organization of π-conjugated materials

inferred← citeshttps://doi.org/10.1039/c9cp04837eopenalex-snapshot

Electronic couplings and rates of excited state charge transfer processes at poly(thiophene- co -quinoxaline)–PC 71 BM interfaces: two- versus multi-state treatments

inferred← citeshttps://doi.org/10.1039/d2ra07571gopenalex-snapshot

Effect of regio-specific arylamine substitution on novel π-extended zinc salophen complexes: density functional and time-dependent density functional study on DSSC applications

inferred← citeshttps://doi.org/10.1039/d4tc00805gopenalex-snapshot

Marcus inverted region in organic long-persistent luminescence host–guest systems designed from thermally activated delayed fluorescence molecules: a mechanistic study

inferred← citeshttps://doi.org/10.1063/1.4981529openalex-snapshot

Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy

inferred← citeshttps://doi.org/10.1063/1.5064730openalex-snapshot

On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

inferred← citeshttps://doi.org/10.1063/1.5125275openalex-snapshot

Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals

inferred← citeshttps://doi.org/10.1063/5.0023697openalex-snapshot

Artificial neural networks for predicting charge transfer coupling

inferred← citeshttps://doi.org/10.1063/5.0084072openalex-snapshot

Molecular qubits based on photogenerated spin-correlated radical pairs for quantum sensing

inferred← citeshttps://doi.org/10.1063/5.0221802openalex-snapshot

Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems

inferred← citeshttps://doi.org/10.1080/08927022.2026.2722227openalex-snapshot

Effect of THz electric field on 5CB in the presence of acetonitrile and acetone and its dynamical behaviour in these polar solvents: a DFT and MD simulation study

inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-rn9bj-v2openalex-snapshot

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.