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Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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The Structure of C60: Orientational Disorder in the Low‐Temperature Modification of C60
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Isolation and Characterization of C 80
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Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
inferredcites →https://doi.org/10.1016/0009-2614(91)80064-5openalex-snapshot
The magnetic circular dichroism and absorption spectra of C60 isolated in Ar matrices
inferredcites →https://doi.org/10.1016/0009-2614(91)85072-5openalex-snapshot
Preparation and UV / visible spectra of fullerenes C60 and C70
inferredcites →https://doi.org/10.1016/0009-2614(93)85541-uopenalex-snapshot
Triplet state absorption studies of C70 in benzene solution
inferredcites →https://doi.org/10.1016/0009-2614(93)85542-vopenalex-snapshot
Electronic spectra of the C70 molecule and C70+, C70− ions in neon matrices
inferredcites →https://doi.org/10.1016/0009-2614(93)87169-4openalex-snapshot
Isomers of C78. Competition between electronic and steric factors
inferredcites →https://doi.org/10.1016/0009-2614(94)00537-0openalex-snapshot
The circular dichroism spectrum of C76. A quantum chemical study
inferredcites →https://doi.org/10.1016/0009-2614(95)00838-uopenalex-snapshot
Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)
inferredcites →https://doi.org/10.1016/0009-2614(96)00440-xopenalex-snapshot
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
inferredcites →https://doi.org/10.1016/0301-0104(92)80012-kopenalex-snapshot
Electronic spectra and transitions of the fullerene C60
inferredcites →https://doi.org/10.1016/s0009-2614(91)85045-xopenalex-snapshot
Picosecond and nanosecond studies of the excited state properties of C70
inferredcites →https://doi.org/10.1016/s0009-2614(96)01343-7openalex-snapshot
Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions
inferredcites →https://doi.org/10.1016/s0009-2614(97)00150-4openalex-snapshot
Picosecond time-resolved and steady-state studies of the polarization of the fluorescence of C60 and C70
inferredcites →https://doi.org/10.1016/s0009-2614(97)00797-5openalex-snapshot
Ionisation and fragmentation dynamics of highly fluorinated fullerenes C60F46,48 and C70F54,56 after excitation with synchrotron radiation
inferredcites →https://doi.org/10.1016/s0009-2614(97)00870-1openalex-snapshot
Absorption spectroscopy of C60 molecules isolated in helium droplets
inferredcites →https://doi.org/10.1021/ar00015a004openalex-snapshot
Beyond C60: the higher fullerenes
inferredcites →https://doi.org/10.1021/j100016a015openalex-snapshot
Solvent Effects on the Electronic Spectrum of C60
inferredcites →https://doi.org/10.1021/j100038a013openalex-snapshot
Electronic structure and spectroscopy of the five most stable isomers of C78 fullerene
inferredcites →https://doi.org/10.1021/j100043a039openalex-snapshot
Solvent Effects on the Absorption Maxima of Fullerenes C60 and C70
inferredcites →https://doi.org/10.1021/j100063a008openalex-snapshot
Pressure-Controlled Selective Isomer Formation of Fullerene C78
inferredcites →https://doi.org/10.1021/j100064a035openalex-snapshot
C60 in Model Biological Systems. A Visible-UV Absorption Study of Solvent-Dependent Parameters and Solute Aggregation
inferredcites →https://doi.org/10.1021/j100149a011openalex-snapshot
A photoluminescence study of fullerenes: total luminescence spectroscopy of C60 and C70
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Accurate prediction of static dipole polarizabilities with moderately sized basis sets
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Characterization of the soluble all-carbon molecules C60 and C70
inferredcites →https://doi.org/10.1021/ja00096a022openalex-snapshot
Resolution and Configurational Stability of the Chiral Fullerenes C76, C78, and C84: A Limit for the Activation Energy of the Stone-Wales Transformation
inferredcites →https://doi.org/10.1021/ja00152a018openalex-snapshot
Temperature and Solvent Effects on the Luminescence Spectrum of C70: Assignment of the Lowest Singlet and Triplet States
inferredcites →https://doi.org/10.1021/jp9602282openalex-snapshot
Experimental and Theoretical Study of the Infrared, Raman, and Electronic Spectra of Two Isomers of C78 of C2v Symmetry
inferredcites →https://doi.org/10.1038/353149a0openalex-snapshot
Isolation of C76, a chiral (D2) allotrope of carbon
inferredcites →https://doi.org/10.1063/1.463096openalex-snapshot
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
inferredcites →https://doi.org/10.1063/1.463982openalex-snapshot
Interpretation of the vibrational structure of the emission and absorption spectra of C60
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.465370openalex-snapshot
A direct algorithm for self-consistent-field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency-dependent polarizabilities
inferredcites →https://doi.org/10.1063/1.467433openalex-snapshot
Ultraviolet-visible absorption spectrum of C60 vapor and determination of the C60 vaporization enthalpy
inferredcites →https://doi.org/10.1063/1.470331openalex-snapshot
Structural and electronic properties of C78 isomers
inferredcites →https://doi.org/10.1063/1.475166openalex-snapshot
The visible emission and absorption spectrum of C60
inferredcites →https://doi.org/10.1080/00268979609482404openalex-snapshot
Solvent effects on the optical limiting action of C60 solutions
inferredcites →https://doi.org/10.1088/0953-4075/29/21/011openalex-snapshot
Comparison of the ultraviolet absorption cross section of buckminsterfullerene in the gas phase and in hexane solution
inferredcites →https://doi.org/10.1088/0953-4075/29/21/012openalex-snapshot
Optical and thermodynamic properties of isolated fullerene molecules
inferredcites →https://doi.org/10.1088/0953-4075/29/21/013openalex-snapshot
The absorption cross sections of and in the visible - UV region
inferredcites →https://doi.org/10.1088/0953-4075/29/21/022openalex-snapshot
Analysis of the polarizability and optical properties of
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/physrevb.23.5048openalex-snapshot
Self-interaction correction to density-functional approximations for many-electron systems
inferredcites →https://doi.org/10.1103/physrevb.50.4933openalex-snapshot
Electron energy-loss and photoemission studies of solid C84
inferredcites →https://doi.org/10.1103/physrevb.54.5106openalex-snapshot
Optical response of C60 thin films and solutions
inferredcites →https://doi.org/10.1126/science.252.5005.548openalex-snapshot
The Higher Fullerenes: Isolation and Characterization of C 76 , C 84 , C 90 , C 94 , and C 70 O, an Oxide of D 5h -C 70
inferredcites →https://doi.org/10.1126/science.254.5030.410openalex-snapshot
Bond Lengths in Free Molecules of Buckminsterfullerene, C 60 , from Gas-Phase Electron Diffraction
inferredcites →https://doi.org/10.1126/science.254.5039.1768openalex-snapshot
Fullerene Isomerism: Isolation of C 2 v ,-C 78 and D 3 -C 78
inferredcites →https://doi.org/10.1126/science.260.5116.1918openalex-snapshot
Optically Active Carbon: Kinetic Resolution of C 76 by Asymmetric Osmylation
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
inferredcites →https://doi.org/10.1142/9789812830586_0005openalex-snapshot
Time-Dependent Density Functional Response Theory for Molecules
inferredcites →https://doi.org/10.1524/zpch.1997.200.part_1_2.085openalex-snapshot
The Electronic Spectroscopy of C60 and C70: A Theoretical Study*
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Intramolecular electronic communication in a dimethylaminoazobenzene–fullerene C60 dyad: An experimental and TD‐DFT study
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Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes
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inferred← citeshttps://doi.org/10.1017/9781108555586.019openalex-snapshot
Augmented Functions: APW, KKR, MTO
inferred← citeshttps://doi.org/10.1017/9781108555586.020openalex-snapshot
Augmented Functions: Linear Methods
inferred← citeshttps://doi.org/10.1017/9781108555586.021openalex-snapshot
Locality and Linear-Scaling O(N) Methods
inferred← citeshttps://doi.org/10.1017/9781108555586.022openalex-snapshot
Quantum Molecular Dynamics (QMD)
inferred← citeshttps://doi.org/10.1017/9781108555586.023openalex-snapshot
Response Functions: Phonons and Magnons
inferred← citeshttps://doi.org/10.1017/9781108555586.024openalex-snapshot
Excitation Spectra and Optical Properties
inferred← citeshttps://doi.org/10.1017/9781108555586.025openalex-snapshot
Surfaces, Interfaces, and Lower-Dimensional Systems
inferred← citeshttps://doi.org/10.1017/9781108555586.027openalex-snapshot
Polarization, Localization, and Berry Phases
inferred← citeshttps://doi.org/10.1017/9781108555586.028openalex-snapshot
Topology of the Electronic Structure of a Crystal: Introduction
inferred← citeshttps://doi.org/10.1017/9781108555586.029openalex-snapshot
Two-Band Models: Berry Phase, Winding, and Topology
inferred← citeshttps://doi.org/10.1017/9781108555586.030openalex-snapshot
Topological Insulators I: Two Dimensions
inferred← citeshttps://doi.org/10.1017/9781108555586.031openalex-snapshot
Topological Insulators II: Three Dimensions
inferred← citeshttps://doi.org/10.1017/9781108555586.035openalex-snapshot
Perturbation Theory, Response Functions, and Green’s Functions
inferred← citeshttps://doi.org/10.1017/9781108555586.036openalex-snapshot
Dielectric Functions and Optical Properties
inferred← citeshttps://doi.org/10.1017/9781108555586.037openalex-snapshot
Coulomb Interactions in Extended Systems
inferred← citeshttps://doi.org/10.1017/9781108555586.038openalex-snapshot
Stress from Electronic Structure
inferred← citeshttps://doi.org/10.1017/9781108555586.039openalex-snapshot
Energy and Stress Densities
inferred← citeshttps://doi.org/10.1017/9781108555586.040openalex-snapshot
Alternative Force Expressions
inferred← citeshttps://doi.org/10.1017/9781108555586.041openalex-snapshot
Scattering and Phase Shifts
inferred← citeshttps://doi.org/10.1017/9781108555586.042openalex-snapshot
Useful Relations and Formulas
inferred← citeshttps://doi.org/10.1017/9781108555586.044openalex-snapshot
Iterative Methods in Electronic Structure
inferred← citeshttps://doi.org/10.1017/9781108555586.045openalex-snapshot
Two-Center Matrix Elements: Expressions for Arbitrary Angular Momentum l
inferred← citeshttps://doi.org/10.1017/9781108555586.046openalex-snapshot
Dirac Equation and Spin–Orbit Interaction
inferred← citeshttps://doi.org/10.1017/9781108555586.047openalex-snapshot
Berry Phase, Curvature, and Chern Numbers
inferred← citeshttps://doi.org/10.1017/9781108555586.048openalex-snapshot
Quantum Hall Effect and Edge Cond
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.006openalex-snapshot
Periodic solids and electron bands
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.008openalex-snapshot
Density functional theory: foundations
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.009openalex-snapshot
The Kohn–Sham auxiliary system
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.010openalex-snapshot
Functionals for exchange and correlation
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.015openalex-snapshot
Plane waves and grids: basics
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.017openalex-snapshot
Localized orbitals: tight-binding
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.018openalex-snapshot
Localized orbitals: full calculations
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.019openalex-snapshot
Augmented functions: APW, KKR, MTO
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.020openalex-snapshot
Augmented functions: linear methods
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.022openalex-snapshot
Quantum molecular dynamics (QMD)
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.024openalex-snapshot
Excitation spectra and optical properties
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.033openalex-snapshot
Dielectric functions and optical properties
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.034openalex-snapshot
Coulomb interactions in extended systems
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.036openalex-snapshot
Energy and stress densities
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.037openalex-snapshot
Alternative force expressions
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.038openalex-snapshot
Scattering and phase shifts
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.039openalex-snapshot
Useful relations and formulas
inferred← citeshttps://doi.org/10.1017/cbo9780511805769.041openalex-snapshot
Iterative methods in electronic structure
inferred← citeshttps://doi.org/10.1021/acs.cgd.3c00477openalex-snapshot
Solvent-Directed Self-Assembly of (Aqua)Zinc Phthalocyanine in Crystal Solvates and Its Manifestation in Optical Properties
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00763openalex-snapshot
Highly Efficient Cuprous Complexes with Thermally Activated Delayed Fluorescence for Solution-Processed Organic Light-Emitting Devices
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00260openalex-snapshot
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00624openalex-snapshot
Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00564openalex-snapshot
Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01271openalex-snapshot
Koopmans Meets Bethe–Salpeter: Excitonic Optical Spectra without GW
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c04908openalex-snapshot
Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04127openalex-snapshot
Photoinduced Charge Separation in the Carbon Nano-Onion C60@C240
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b12352openalex-snapshot
Intersystem Crossing Rates of Isolated Fullerenes: Theoretical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b03877openalex-snapshot
Mechanism of Excited-State Intramolecular Proton Transfer for 1,2-Dihydroxyanthraquinone: Effect of Water on the ESIPT
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c05230openalex-snapshot
Composition Related Tunability of “Green” Core/Shell Quantum Dots for Photovoltaic Applications from First Principles
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c03734openalex-snapshot
Spectroscopic Identification of the Charge Transfer State in Thiophene/Fullerene Heterojunctions: Electroabsorption Spectroscopy from GW/BSE Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b07659openalex-snapshot
Identification of Plasmons in Molecules with Scaled Ab Initio Approaches
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b10703openalex-snapshot
Wannier-Like Delocalized Exciton Generation in C60 Fullerene Clusters: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/acsami.6b06800openalex-snapshot
Controlling Electronic Transitions in Fullerene van der Waals Aggregates via Supramolecular Assembly
inferred← citeshttps://doi.org/10.1021/am800122nopenalex-snapshot
Blue to True-Blue Phosphorescent IrIII Complexes Bearing a Nonconjugated Ancillary Phosphine Chelate: Strategic Synthesis, Photophysics, and Device Integration
inferred← citeshttps://doi.org/10.1021/cr0101252openalex-snapshot
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules
inferred← citeshttps://doi.org/10.1021/cr100440gopenalex-snapshot
Protein−Nanoparticle Interactions: Opportunities and Challenges
inferred← citeshttps://doi.org/10.1021/ct100280xopenalex-snapshot
A Parallel Iterative Method for Computing Molecular Absorption Spectra
inferred← citeshttps://doi.org/10.1021/ct300618jopenalex-snapshot
On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes
inferred← citeshttps://doi.org/10.1021/ct300844yopenalex-snapshot
Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions
inferred← citeshttps://doi.org/10.1021/ct500838hopenalex-snapshot
Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding
inferred← citeshttps://doi.org/10.1021/ct600344uopenalex-snapshot
Theoretical Investigation of Excited States of Oligothiophenes and of Their Monocations
inferred← citeshttps://doi.org/10.1021/ic020435iopenalex-snapshot
Synthesis and Characterization of Optically Active and Racemic Forms of Cyclometalated Rh(III) Complexes. An Experimental and Theoretical Emission Study
inferred← citeshttps://doi.org/10.1021/ic0351794openalex-snapshot
Structural Characterization and Luminescence Behavior of a Silver(I) 1D Polymeric Chain Constructed via a Bridge with Unusual 4,5-Diazospirobifluorene and Perchlorate
inferred← citeshttps://doi.org/10.1021/ic050036yopenalex-snapshot
Synthesis, Characterization, and Photophysical Properties of Os(II) Diimine Complexes [Os(N∧N)(CO)2I2] (N∧N = Bipyridine, Phenanthroline, and Pyridyl Benzoxazole)
inferred← citeshttps://doi.org/10.1021/ic050311gopenalex-snapshot
Heteroleptic Cyclometalated Iridium(III) Complexes Displaying Blue Phosphorescence in Solution and Solid State at Room Temperature
inferred← citeshttps://doi.org/10.1021/ic050315lopenalex-snapshot
Two Halogeno(cyano)cuprates with Long-Lived and Strong Luminescence
inferred← citeshttps://doi.org/10.1021/ic060066gopenalex-snapshot
Neutral RuII-Based Emitting Materials: A Prototypical Study on Factors Governing Radiationless Transition in Phosphorescent Metal Complexes
inferred← citeshttps://doi.org/10.1021/ic100935bopenalex-snapshot
Diphenyl(1-naphthyl)phosphine Ancillary for Assembling of Red and Orange-Emitting Ir(III) Based Phosphors; Strategic Synthesis, Photophysics, and Organic Light-Emitting Diode Fabrication
inferred← citeshttps://doi.org/10.1021/ic2003723openalex-snapshot
Emissive Iridium(III) Diimine Complexes Formed by Double Cyclometalation of Coordinated Triphenylphosphite
inferred← citeshttps://doi.org/10.1021/ic2011666openalex-snapshot
PH-Controlled Construction of Cu(I) Coordination Polymers: In Situ Transformation of Ligand, Network Topologies, and Luminescence and UV–vis-NIR Absorption Properties
inferred← citeshttps://doi.org/10.1021/ic202090jopenalex-snapshot
Stepwise Formation of Iridium(III) Complexes with Monocyclometalating and Dicyclometalating Phosphorus Chelates
inferred← citeshttps://doi.org/10.1021/ic302829eopenalex-snapshot
Emissive Osmium(II) Complexes with Tetradentate Bis(pyridylpyrazolate) Chelates
inferred← citeshttps://doi.org/10.1021/ic7015269openalex-snapshot
Strategic Design and Synthesis of Osmium(II) Complexes Bearing a Single Pyridyl Azolate π-Chromophore: Achieving High-Efficiency Blue Phosphorescence by Localized Excitation
inferred← citeshttps://doi.org/10.1021/ic701804kopenalex-snapshot
Determination of Absolute Configuration of Chiral Hemicage Metal Complexes Using Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ic7023132openalex-snapshot
Luminescent Osmium(II) Complexes with Functionalized 2-Phenylpyridine Chelating Ligands: Preparation, Structural Analyses, and Photophysical Properties
inferred← citeshttps://doi.org/10.1021/ic9003164openalex-snapshot
Photophysics of Heteroleptic Iridium(III) Complexes Of Current Interest; a Closer Look on Relaxation Dynamics
inferred← citeshttps://doi.org/10.1021/ic9004533openalex-snapshot
Structural, Luminescent, and Magnetic Properties of Three Novel Three-Dimensional Metal-Organic Frameworks Based on Hexadentate N,N′-bis(4-picolinoyl)hydrazine
inferred← citeshttps://doi.org/10.1021/ic900586eopenalex-snapshot
New Series of Ruthenium(II) and Osmium(II) Complexes Showing Solid-State Phosphorescence in Far-Visible and Near-Infrared
inferred← citeshttps://doi.org/10.1021/ic900607sopenalex-snapshot
Authentic-Blue Phosphorescent Iridium(III) Complexes Bearing Both Hydride and Benzyl Diphenylphosphine; Control of the Emission Efficiency by Ligand Coordination Geometry
inferred← citeshttps://doi.org/10.1021/ic9011313openalex-snapshot
Mono- versus Dinuclear Pt(II) 6-(5-Trifluoromethyl-Pyrazol-3-yl)-2,2′-Bipyridine Complexes: Synthesis, Characterization, and Remarkable Difference in Luminescent Properties
inferred← citeshttps://doi.org/10.1021/ja011368eopenalex-snapshot
Origin of Substituent Effects in the Absorption Spectra of Peroxy Radicals: Time Dependent Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/ja012207dopenalex-snapshot
Absolute Configuration of D2-Symmetric Fullerene C84
inferred← citeshttps://doi.org/10.1021/ja020361+openalex-snapshot
Time-Dependent Density Functional Theory (TDDFT) Study of the Excited Charge-Transfer State Formation of a Series of Aromatic Donor−Acceptor Systems
inferred← citeshttps://doi.org/10.1021/ja039294popenalex-snapshot
Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
inferred← citeshttps://doi.org/10.1021/ja0686458openalex-snapshot
Systematic Studies of Early Actinide Complexes: Thorium(IV) Fluoroketimides
inferred← citeshttps://doi.org/10.1021/ja110766aopenalex-snapshot
Emission Wavelength Prediction of a Full-Color-Tunable Fluorescent Core Skeleton, 9-Aryl-1,2-dihydropyrrolo[3,4-b]indolizin-3-one
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