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Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Theoretical Studies Concerning the Optimization of Conjugated Molecules for Third-Order Nonlinear Optics
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inferred← citeshttps://doi.org/10.1016/j.egyr.2020.03.025openalex-snapshot
A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries
inferred← citeshttps://doi.org/10.1016/j.electacta.2019.135476openalex-snapshot
Electrochemical and optical studies of new symmetrical and unsymmetrical imines with thiazole and thiophene moieties
inferred← citeshttps://doi.org/10.1016/j.est.2024.114368openalex-snapshot
Thermal characterization of shape-stable phase change material for efficient thermal energy storage and electric to thermal energy conversion
inferred← citeshttps://doi.org/10.1016/j.jallcom.2016.12.076openalex-snapshot
Donor-acceptor polymer for the design of All-Solid-State dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1016/j.jlumin.2025.121729openalex-snapshot
Optimally tuned range-separated functionals unravel efficient TADF mechanisms in HPI2C derivatives
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109256openalex-snapshot
Boron-doped C6N8 monolayer as a promising nanosensor for ultrafast and selective detection of HF and NO: DFT and QTAIM study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109432openalex-snapshot
Regulation of charge transfer and photophysical properties of porphyrin-based hole transport materials by functional group substitution: DFT and TD-DFT investigations
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2022.114180openalex-snapshot
Protonated α-oligothiophenes as potential sensitizers of TiO2 supported on zeolite HY – An experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.115821openalex-snapshot
Correction of the calculation method of CT state energy in ITIC and Y6 acceptor systems
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2026.117346openalex-snapshot
Molecular architecture and solvent effects regulated photoinduced dynamics in SubPc–azaBDP donor–acceptor systems: A nonadiabatic dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2026.117519openalex-snapshot
Substituent and solvent effects on the competition between energy transfer and charge transfer in ZnTPP-SubPc donor-acceptor dyads: A nonadiabatic dynamics study
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114050openalex-snapshot
Counterion-coupled gemini surfactants based on propoxylated hexamethylenediamine and fatty acids: Theory and application
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140524openalex-snapshot
Synthesis, optical and electrochemical properties of thiophene and thieno [3, 2-b] thiophene linked with structurally modified rhodanine based copolymers
inferred← citeshttps://doi.org/10.1016/j.mssp.2026.111253openalex-snapshot
Tuning the long-range corrected functional for accurate excited-state spectroscopic, charge transport, and interfacial insights into D-π-D type hole transport materials
inferred← citeshttps://doi.org/10.1016/j.nano.2023.102677openalex-snapshot
Dual receptor NIR-II organic nanoparticles for multimodal imaging guided tumor photothermal therapy
inferred← citeshttps://doi.org/10.1016/j.optmat.2022.112782openalex-snapshot
Structural, optical, nonlinear optical, HUMO-LUMO properties and electrical characterization of Poly(3-hexylthiophene) (P3HT)
inferred← citeshttps://doi.org/10.1016/j.orgel.2019.04.021openalex-snapshot
Impact of the dielectric constant on the first hyperpolarizabilities and the Singlet−Triplet gap in T- and V-Shaped donor-acceptor-donor molecules
inferred← citeshttps://doi.org/10.1016/j.physe.2018.02.024openalex-snapshot
Large thermoelectric efficiency of doped polythiophene junction: A density functional study
inferred← citeshttps://doi.org/10.1016/j.polymer.2022.125127openalex-snapshot
Density functional theory studies of polypyrrole and polypyrrole derivatives; substituent effect on the optical and electronic properties
inferred← citeshttps://doi.org/10.1016/j.reactfunctpolym.2026.106812openalex-snapshot
Tetraphenylsilane-containing oligo- and poly(azomethine)s and fluorene or anthraquinone units: Optoelectronic, thermal properties and computational calculations
inferred← citeshttps://doi.org/10.1016/j.snb.2016.03.137openalex-snapshot
Determination of toxic carbonyl species including acetone, formaldehyde, and phosgene by polyaniline emeraldine gas sensor using DFT calculation
inferred← citeshttps://doi.org/10.1016/j.surfin.2021.101385openalex-snapshot
Theoretical exploration of optoelectronic performance of PM6:Y6 series-based organic solar cells
inferred← citeshttps://doi.org/10.1016/j.synthmet.2014.10.015openalex-snapshot
DFT modeling of conjugated copolymers photophysical properties: Towards organic solar cell application
inferred← citeshttps://doi.org/10.1016/j.synthmet.2017.06.009openalex-snapshot
No single DFT method can predict Raman cross-sections, frequencies and electronic absorption maxima of oligothiophenes
inferred← citeshttps://doi.org/10.1016/j.synthmet.2023.117418openalex-snapshot
3D printing inks of rGO/Fe3O4@Polyacrylonitrile as organic semiconductors
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c01784openalex-snapshot
Designing Singlet Fission Candidates from Donor–Acceptor Copolymers
inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b03035openalex-snapshot
Polythiophene: From Fundamental Perspectives to Applications
inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b03142openalex-snapshot
Tunable Electron Donating and Accepting Properties Achieved by Modulating the Steric Hindrance of Side Chains in A-D-A Small-Molecule Photovoltaic Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b05159openalex-snapshot
Propylenedioxy Thiophene Donor to Achieve NIR-II Molecular Fluorophores with Enhanced Brightness
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00704openalex-snapshot
Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03331openalex-snapshot
Experimental and Theoretical Studies on Effects of Structural Modification of Tin Nanoclusters for Third-Order Nonlinear Optical Properties
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00994openalex-snapshot
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory
inferred← citeshttps://doi.org/10.1021/acs.jafc.4c04618openalex-snapshot
Development and Application of a New QuEChERS Method Coupled with UPLC-QTOF-MS/MS for Analysis of Tiafenacil and Its Photolysis Products in Water
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00293openalex-snapshot
Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01591openalex-snapshot
Simple Linear Regression Models for Prediction of Ionization Energies, Electron Affinities, and Fundamental Gaps of Atoms and Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00335openalex-snapshot
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00431openalex-snapshot
Reliable Prediction with Tuned Range-Separated Functionals of the Singlet–Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00820openalex-snapshot
Long-Range Corrected DFT Meets GW: Vibrationally Resolved Photoelectron Spectra from First Principles
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00873openalex-snapshot
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01070openalex-snapshot
How Bond Length Alternation and Thermal Disorder Affect the Optical Excitation Energies of π-Conjugated Chains: A Combined Density Functional Theory and Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00232openalex-snapshot
Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00225openalex-snapshot
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00238openalex-snapshot
Impact of the Kohn–Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00426openalex-snapshot
Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00486openalex-snapshot
How Do Virtual Orbitals Influence Charge-Transfer Excitations in ΔSCF Calculations? Insights from Constricted Variational DFT
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00853openalex-snapshot
Triplet Tuning: A Novel Family of Non-Empirical Exchange–Correlation Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01966openalex-snapshot
Symmetry Breaking and Solvent Effects Regulated Photoinduced Dynamics in the PDI Dimer Linked via the Imide N-Position: A Nonadiabatic Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c03586openalex-snapshot
Molecular Architecture and Solvent Effects on Photoinduced Dynamics in TPPS–PDI, (TPPS)2, and (PDI)2 Dimers: A Nonadiabatic Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b07080openalex-snapshot
Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b03814openalex-snapshot
Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b12169openalex-snapshot
Elucidating the Effects of Solvating Side Chains on the Rigidity and Aggregation Tendencies of Conjugated Polymers with Molecular Dynamics Simulations Using DFT Tight Binding
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10241openalex-snapshot
Density Functional Theory Investigation of Nonlinear Optical Properties of T-Graphene Quantum Dots
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c02518openalex-snapshot
First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c00329openalex-snapshot
Deep Learning for Optoelectronic Properties of Organic Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b03531openalex-snapshot
Linear and Nonlinear Optical Properties of Graphene Quantum Dots: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b08042openalex-snapshot
Polyfulvenes: Polymers with “Handles” That Enable Extensive Electronic Structure Tuning
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c08393openalex-snapshot
Performance of Exchange-Correlation Functionals Based on Correlated Orbital Theory Conditions in Predicting Conjugated Polymer Bandgaps
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b01975openalex-snapshot
Quantitative Estimation of Exciton Binding Energy of Polythiophene-Derived Polymers Using Polarizable Continuum Model Tuned Range-Separated Density Functional
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b10441openalex-snapshot
Density Functional Theory Study of Selenium-Substituted Low-Bandgap Donor–Acceptor–Donor Polymer
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c01227openalex-snapshot
When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu 14 and Au 20 Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO–LUMO, Fundamental, Optical, and Electrochemical Energy Gaps
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b01360openalex-snapshot
Insights into the Photobehavior of Fluorescent Oxazinone, Quinazoline, and Difluoroboron Derivatives: Molecular Design Based on the Structure–Property Relationships
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11681openalex-snapshot
Photophysics of OLED Materials with Emitters Exhibiting Thermally Activated Delayed Fluorescence and Used in Hole/Electron Transporting Layer from Optimally Tuned Range-Separated Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b01390openalex-snapshot
Electronic and Optical Properties of Oligothiophene-F4TCNQ Charge-Transfer Complexes: The Role of the Donor Conjugation Length
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b08050openalex-snapshot
Photoswitchable Boronic Acid Derived Salicylidenehydrazone Enabled by Photochromic Spirooxazine and Fulgide Moieties: Multiple Responses of Optical Absorption, Fluorescence Emission, and Quadratic Nonlinear Optics
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c01940openalex-snapshot
Machine Learning Parameters of Optimally Tuned Range-Separated Hybrid Functionals for Transition Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b01185openalex-snapshot
Evolution of Nonmirror Image Fluorescence Spectra in Conjugated Polymers and Oligomers
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b00688openalex-snapshot
Impact of Dielectric Constant on the Singlet–Triplet Gap in Thermally Activated Delayed Fluorescence Materials
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b01572openalex-snapshot
Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c00351openalex-snapshot
Atomistic Modeling of PEDOT:PSS Complexes I: DFT Benchmarking
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c01922openalex-snapshot
Hole Doping in Polythiophenes Encapsulated in Semiconducting and Metallic Single-Walled Carbon Nanotubes: Impact of the Electronic Structure
inferred← citeshttps://doi.org/10.1021/acs.macromol.3c01561openalex-snapshot
p-Type Semiconducting Ladder Poly(pyrrolobenzothiazine)s: Effects of N-Alkyl Side Chains on the Chain Conformation, Electronic Structure, and Charge Transport Properties
inferred← citeshttps://doi.org/10.1021/acsomega.2c01746openalex-snapshot
Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials
inferred← citeshttps://doi.org/10.1021/acsomega.3c07257openalex-snapshot
Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices
inferred← citeshttps://doi.org/10.1021/acsomega.8b02972openalex-snapshot
Comparative Computational Study of Electronic Excitations of Neutral and Charged Small Oligothiophenes and Their Extrapolations Based on Simple Models
inferred← citeshttps://doi.org/10.1021/ar500171topenalex-snapshot
Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties
inferred← citeshttps://doi.org/10.1021/ct5000617openalex-snapshot
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies
inferred← citeshttps://doi.org/10.1021/ct500712wopenalex-snapshot
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/jacs.7b10334openalex-snapshot
Donor Engineering for NIR-II Molecular Fluorophores with Enhanced Fluorescent Performance
inferred← citeshttps://doi.org/10.1021/jp505626dopenalex-snapshot
Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/jp511246nopenalex-snapshot
Temperature-Dependent Optical Properties of Flexible Donor–Acceptor Polymers
inferred← citeshttps://doi.org/10.1021/jp511396nopenalex-snapshot
Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic versus Molecular Calculations
inferred← citeshttps://doi.org/10.1021/jz5010939openalex-snapshot
Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional
inferred← citeshttps://doi.org/10.1038/s41467-024-45973-xopenalex-snapshot
Disentangling the multiorbital contributions of excitons by photoemission exciton tomography
inferred← citeshttps://doi.org/10.1038/s41563-020-0710-zopenalex-snapshot
Highly efficient luminescence from space-confined charge-transfer emitters
inferred← citeshttps://doi.org/10.1038/s41598-025-93977-4openalex-snapshot
Exploring an n-type conducting polymer (BBL) as a potential gas sensing material for NH3 and H2S detection
inferred← citeshttps://doi.org/10.1039/c4cp05470aopenalex-snapshot
Applicability of optimal functional tuning in density functional calculations of ionization potentials and electron affinities of adenine–thymine nucleobase pairs and clusters
inferred← citeshttps://doi.org/10.1039/c5cp06477eopenalex-snapshot
Protonated thiophene-based oligomers as formed within zeolites: understanding their electron delocalization and aromaticity
inferred← citeshttps://doi.org/10.1039/c6cp04567gopenalex-snapshot
On describing the optoelectronic characteristics of poly(benzodithiophene-co-quinoxaline)–fullerene complexes: the influence of optimally tuned density functionals
inferred← citeshttps://doi.org/10.1039/c6ra02732fopenalex-snapshot
Expanding the (cross-)hyperconjugation of 1,4-disilacyclohexa-2,5-dienes to larger monomers and oligomers: a computational investigation
inferred← citeshttps://doi.org/10.1039/c6ra05500aopenalex-snapshot
A simple dimeric model accounts for the vibronic ECD spectra of chiral polythiophenes in their aggregated states
inferred← citeshttps://doi.org/10.1039/c6ra16456kopenalex-snapshot
Rational computing of energy levels for organic electronics: the case of 2-benzylidene-1,3-indandiones
inferred← citeshttps://doi.org/10.1039/c7cp03418kopenalex-snapshot
Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes
inferred← citeshttps://doi.org/10.1039/c8nj04293dopenalex-snapshot
Design and synthesis of highly twisted phenanthroimidazole substituted blue-emitting truxene based fluorescent chromophores
inferred← citeshttps://doi.org/10.1039/c8ra02445fopenalex-snapshot
New synthetic pathway leading to oxospirochlorins
inferred← citeshttps://doi.org/10.1039/c9ta03124copenalex-snapshot
Electronic and optical properties of π-bridged perylenediimide derivatives: the role of π-bridges
inferred← citeshttps://doi.org/10.1039/d0cp02564jopenalex-snapshot
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional
inferred← citeshttps://doi.org/10.1039/d0cp03401kopenalex-snapshot
Tunable lifetimes and efficiencies of room temperature phosphorescent liquids by modulating the length and number of alkyl chains
inferred← citeshttps://doi.org/10.1039/d0ta01087aopenalex-snapshot
Doping mechanisms of N-DMBI-H for organic thermoelectrics: hydrogen removal vs. hydride transfer
inferred← citeshttps://doi.org/10.1039/d1tc03256aopenalex-snapshot
High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
inferred← citeshttps://doi.org/10.1039/d1tc05017fopenalex-snapshot
The second-order NLO and TADF properties of a donor–acceptor dihydropyrene–cyclophanediene system: the impact of molecular architecture and polarizable environment
inferred← citeshttps://doi.org/10.1039/d2cp03822fopenalex-snapshot
Ultrafast charge transfer in a nonfullerene all-small-molecule organic solar cell: a nonadiabatic dynamics simulation with optimally tuned range-separated functional
inferred← citeshttps://doi.org/10.1039/d2me00004kopenalex-snapshot
An energetics assessment of benzo[ a ]tetracene and benzo[ a ]pyrene as triplet–triplet annihilation emitters
inferred← citeshttps://doi.org/10.1039/d2qm01278bopenalex-snapshot
3,4-Ethylenedithio thiophene donor for NIR-II fluorophores with improved quantum yields
inferred← citeshttps://doi.org/10.1039/d2ra07226bopenalex-snapshot
Luminescent 1 H -1,3-benzazaphospholes
inferred← citeshttps://doi.org/10.1039/d2tc01216bopenalex-snapshot
Band-filling effects in single-crystalline oligomer models for doped PEDOT: 3,4-ethylenedioxythiophene (EDOT) dimer salt with hydrogen-bonded infinite sulfate anion chains
inferred← citeshttps://doi.org/10.1039/d3cp01994bopenalex-snapshot
Charge delocalization and aromaticity of doubly reduced double-walled carbon nanohoops
inferred← citeshttps://doi.org/10.1039/d3cp03517dopenalex-snapshot
Solvent effects on the photoinduced charge separation dynamics of directly linked zinc phthalocyanine-perylenediimide dyads: a nonadiabatic dynamics simulation with an optimally tuned screened range-separated hybrid functional
inferred← citeshttps://doi.org/10.1039/d3cp04793hopenalex-snapshot
How does theory compare to experiment for oscillator strengths in electronic spectra? Proposing range-separated hybrids with reliable accountability
inferred← citeshttps://doi.org/10.1039/d3tc00452jopenalex-snapshot
Origins of near-infrared-II emission tail and fluorescence enhancement of albumin-chaperoned cyanine dyes from a multiscale computational study
inferred← citeshttps://doi.org/10.1039/d4nr03702bopenalex-snapshot
Harnessing DFT and machine learning for accurate optical gap prediction in conjugated polymers
inferred← citeshttps://doi.org/10.1039/d4ra02396jopenalex-snapshot
Superalkali nature of the Si 9 M 5 (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties
inferred← citeshttps://doi.org/10.1039/d5cp01787dopenalex-snapshot
Effect of the donor unit heterocyclic substitution strategy on the performance of Zn II porphyrin-based hole transport materials
inferred← citeshttps://doi.org/10.1039/d5lp00136fopenalex-snapshot
Vinylene-bridged naphthalenediimide-based dual-acceptor copolymers for thin-film transistors and solar steam generation
inferred← citeshttps://doi.org/10.1063/1.5044553openalex-snapshot
Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors
inferred← citeshttps://doi.org/10.1063/5.0005039openalex-snapshot
Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals
inferred← citeshttps://doi.org/10.1063/5.0052857openalex-snapshot
Machine learned Hückel theory: Interfacing physics and deep neural networks
inferred← citeshttps://doi.org/10.1063/5.0157340openalex-snapshot
Accurate prediction of global-density-dependent range-separation parameters based on machine learning
inferred← citeshttps://doi.org/10.1063/5.0272410openalex-snapshot
Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects
inferred← citeshttps://doi.org/10.1080/00268976.2018.1489084openalex-snapshot
Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals
inferred← citeshttps://doi.org/10.1080/15685551.2021.1971376openalex-snapshot
DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
inferred← citeshttps://doi.org/10.1088/0256-307x/41/9/093301openalex-snapshot
Deciphering TADF Mechanisms in Metal-Free Organic Emitters BrA-HBI: Utilizing Optimally Tuned Range-Separated Functionals for Insight
inferred← citeshttps://doi.org/10.1088/0953-8984/28/7/074005openalex-snapshot
Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells
inferred← citeshttps://doi.org/10.1088/1361-648x/aabd18openalex-snapshot
Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory
inferred← citeshttps://doi.org/10.1088/1674-1056/ac4230openalex-snapshot
Thermoelectric transport in conductive poly(3,4-ethylenedioxythiophene)
inferred← citeshttps://doi.org/10.1088/2053-1591/ab43f0openalex-snapshot
A DFT study of chemical sensors based on organic semiconductors (OSC) derived from 1−H−Borole
inferred← citeshttps://doi.org/10.1103/physrevb.110.165416openalex-snapshot
Scaling universality for size-dependent fundamental gaps in colloidal quantum dots
inferred← citeshttps://doi.org/10.1103/physrevb.90.075204openalex-snapshot
Experimental and theoretical electronic structure of quinacridone
inferred← citeshttps://doi.org/10.1103/physrevb.92.205126openalex-snapshot
Optical spectra from molecules to crystals: Insight from many-body perturbation theory
inferred← citeshttps://doi.org/10.1155/2018/3172412openalex-snapshot
Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT
inferred← citeshttps://doi.org/10.1246/bcsj.20220134openalex-snapshot
Molecular Arrangement Control of [1]Benzothieno[3,2-b][1]benzothiophene (BTBT) via Charge-Assisted Hydrogen Bond
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3504519/v1openalex-snapshot
Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study
inferred← citeshttps://doi.org/10.2139/ssrn.5824900openalex-snapshot
Tetraphenylsilane-containing oligo- and poly(azomethine)s and fluorene or anthraquinone units: Optoelectronic, thermal properties and computational calculations
inferred← citeshttps://doi.org/10.2139/ssrn.6030949openalex-snapshot
Tetraphenylsilane-containing oligo- and poly(azomethine)s and fluorene or anthraquinone units: Optoelectronic, thermal properties and computational calculations
inferred← citeshttps://doi.org/10.2139/ssrn.6880206openalex-snapshot
Substituent and Solvent Effects on the Competition Between Energy Transfer and Charge Transfer in ZnTPP-SubPc Donor-Acceptor Dyads: A Nonadiabatic Dynamics Study
inferred← citeshttps://doi.org/10.3389/fchem.2018.00136openalex-snapshot
Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative
inferred← citeshttps://doi.org/10.3390/molecules23030559openalex-snapshot
Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
inferred← citeshttps://doi.org/10.3390/molecules27227988openalex-snapshot
Fluorescence and Nonlinear Optical Response of Graphene Quantum Dots Produced by Pulsed Laser Irradiation in Toluene
inferred← citeshttps://doi.org/10.3390/molecules29225370openalex-snapshot
High-Efficiency Triple-Junction Polymer Solar Cell: A Theoretical Approach
inferred← citeshttps://doi.org/10.3390/polym14010211openalex-snapshot
Binary Silicone Elastomeric Systems with Stepwise Crosslinking as a Tool for Tuning Electromechanical Behavior
inferred← citeshttps://doi.org/10.3390/polym15214240openalex-snapshot
Origin of Optoelectronic Contradictions in 3,4-Cycloalkyl[c]-chalcogenophenes: A Computational Study
inferred← citeshttps://doi.org/10.3390/polym18070879openalex-snapshot
Fine-Tuning Directional Message Passing Neural Networks: Predicting Properties of Conjugated Organic Polymers with High Accuracy
inferred← citeshttps://doi.org/10.3390/solar6040048openalex-snapshot
Quantum-Chemical Screening of Designed Heterocyclic Polymer Dimers Combined with Small-Data Regression Modeling for Organic Solar Cell Materials
inferred← citeshttps://doi.org/10.3724/jmolsci.2025120001openalex-snapshot
Theoretical study on the influence of a polarizable environment on the second-order nonlinear optical properties of substituted naphthalene isomers
inferred← citeshttps://doi.org/10.4208/cicc.2025.282.01openalex-snapshot
Photoinduced Symmetry-Breaking Charge Separation Dynamics of Perylene Diimide Dimers: A Nonadiabatic Dynamics Simulation
inferred← citeshttps://doi.org/10.4236/cmb.2018.82004openalex-snapshot
Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors
inferred← citeshttps://doi.org/10.70675/1703f432z6591z402fz8531z7921d309569eopenalex-snapshot
Matériaux super-isolants thermiques à propriétés thermoélectriques intégrées
inferred← citeshttps://doi.org/10.70675/6aec0003z0a44z4fc7z836ez3f1ddda71430openalex-snapshot
Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau
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.