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Failure of density-functional theory and time-dependent density-functional theory for large extended π systems
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Structure of theT1-state wave function of linear polyenes
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Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's1A1 manifold
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Size dependence of theX1Ag?11Bu excitation energy in linear polyenes
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Time‐dependent density functional calculations of the Q‐like bands of phenylene‐linked free‐base and zinc porphyrin dimers
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Methods of Electronic Structure Theory
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Subgap optical absorption in conjugated polymers
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Surface densities of states in the tight-binding approximation
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inferredcites →https://doi.org/10.1063/1.480544openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.480696openalex-snapshot
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Accurate singlet and triplet excitation energies using the Localized Hartree–Fock Kohn–Sham potential
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Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules
inferred← citeshttps://doi.org/10.1016/j.chemphys.2012.08.003openalex-snapshot
Benchmark theoretical study of the ionization energies, electron affinities and singlet–triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene
inferred← citeshttps://doi.org/10.1016/j.comptc.2010.12.016openalex-snapshot
A computational study on the excited state properties of a cationic cyanine dye: TTBC
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.07.038openalex-snapshot
Electric quadrupole moment and quadrupole polarizability of the copper dimer from high level ab initio and some density functional theory calculations
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.08.012openalex-snapshot
A study on the conformational space of the all-trans retinal deprotonated Schiff base
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.04.015openalex-snapshot
Transition metal hydrides MH+/0/− (M = Sc−Zn): Benchmark study and periodic trends
inferred← citeshttps://doi.org/10.1016/j.comptc.2019.112667openalex-snapshot
Comprehensive evaluation of the effect of various exchange correlation functionals on the optical properties of oligothiophenes
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.06.121openalex-snapshot
Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.08.128openalex-snapshot
Effect of the symmetric stretch on the dipole polarizability of the cyclic form of the ozone molecule: a study based on high-level ab initio and density functional theory calculations
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.11.075openalex-snapshot
Relationship between singlet–triplet excitation energies and the Kohn–Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.02.025openalex-snapshot
Self-interaction error of local density functionals for alkali–halide dissociation
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.07.067openalex-snapshot
Charge-resonance excitations in symmetric molecules – Comparison of linear response DFT with CC3 for the excited states of a model dimer
inferred← citeshttps://doi.org/10.1016/j.cplett.2024.141125openalex-snapshot
Delineating conformation control in the room temperature phosphorescence and thermally activated delayed fluorescence behaviors: A first-principles investigation
inferred← citeshttps://doi.org/10.1016/j.dyepig.2011.06.007openalex-snapshot
Evaluating the effectiveness of photocatalysts based on titanium dioxide in the degradation of the dye Ponceau 4R
inferred← citeshttps://doi.org/10.1016/j.jare.2017.10.004openalex-snapshot
Electronic and magnetic properties of the [Ni(salophen)]: An experimental and DFT study
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2004.09.042openalex-snapshot
Theoretical studies on the ground states in M(terpyridine)22+andM(n-butyl-phenylterpyridine)22+ (M = Fe, Ru, Os) and excited states in Ru(terpyridine)22+ using density functional theory
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2009.01.020openalex-snapshot
Electronic structures and optical properties of neutral substituted fluorene-based cyclometalated platinum(II)–acetylide complexes: A DFT exploration
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2013.02.021openalex-snapshot
Acid–base properties of 3-[2-(pyridyl)benzoxazol-5-yl]alanine derivatives in the ground and excited state. Experimental and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2016.11.029openalex-snapshot
Theoretical investigation on the photoswitchable second-order nonlinear optical properties of a series of B(C6F5)2-coordinated dithienylethene derivatives
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2017.11.017openalex-snapshot
Acid-base properties of 3-[2-(n-quinolinyl)benzoxazol-5-yl]alanine derivatives in the ground and excited state. Experimental and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138804openalex-snapshot
A high-stable and fast-responsive lysosome-targeted probe for detection of endogenous and exogenous HClO in living cells and its application in zebrafish imaging
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2019.100731openalex-snapshot
Theoretical design of new triphenylamine based dyes for the fabrication of DSSCs: A DFT/TD-DFT study
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2023.106586openalex-snapshot
Effective parameters on the combustion performance of coated aluminum hydride nanoparticles: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.orgel.2003.11.001openalex-snapshot
Effect of self-consistency and electron correlation on the spatial extension of bipolaronic defects
inferred← citeshttps://doi.org/10.1016/j.polymer.2005.07.058openalex-snapshot
A theoretical investigation on the electronic and optical properties of π-conjugated copolymers with an efficient electron-accepting unit bithieno[3,2-b:2′3′-e]pyridine
inferred← citeshttps://doi.org/10.1016/j.progpolymsci.2009.03.003openalex-snapshot
Arylene-ethynylene/arylene-vinylene copolymers: Synthesis and structure–property relationships
inferred← citeshttps://doi.org/10.1016/j.saa.2009.11.053openalex-snapshot
A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion
inferred← citeshttps://doi.org/10.1016/j.saa.2022.121896openalex-snapshot
Ultrafast excited state dynamics of pyridine N-oxide derivative in solution; femtosecond fluorescence up-conversion and theoretical calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2023.123207openalex-snapshot
A series of fluorescent dyes based on 4-phenylacetylene-1,8-naphthalimide: Synthesis, theoretical calculations, photophysical properties and application in two-color imaging and dynamic behavior monitoring of lipid droplets and lysosomes
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.03.020openalex-snapshot
Quantum chemistry of the excited state: 2005 overview
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.06.010openalex-snapshot
Structures and excitation energies of Zn–tetraarylporphyrin analogues: A theoretical study
inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00192-1openalex-snapshot
The electronic structure and properties of pristine and protonated 1-azapolyacetylenes
inferred← citeshttps://doi.org/10.1016/s1380-7323(05)80019-6openalex-snapshot
Ab Initio Methods for Excited States
inferred← citeshttps://doi.org/10.1016/s1380-7323(05)80020-2openalex-snapshot
Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra
inferred← citeshttps://doi.org/10.1016/s1386-1425(03)00258-0openalex-snapshot
Raman properties of chlorophyll d, the major pigment of Acaryochloris marina: studies using both Raman spectroscopy and density functional theory
inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c01603openalex-snapshot
Ligand Chromophore Modification Approach for Predictive Incremental Tuning of Metal–Organic Framework Color
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.9b02966openalex-snapshot
Synthetic Strategies for Trapping the Elusive trans-Dirhodium(II,II) Formamidinate Isomer: Effects of Cis versus Trans Geometry on the Photophysical Properties
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00676openalex-snapshot
Prediction of Vacuum Ultraviolet/Ultraviolet Gas-Phase Absorption Spectra Using Molecular Feature Representations and Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00296openalex-snapshot
General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00672openalex-snapshot
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00066openalex-snapshot
On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00703openalex-snapshot
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00186openalex-snapshot
Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01072openalex-snapshot
Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01145openalex-snapshot
Benchmarking Excited-State Calculations Using Exciton Properties
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00617openalex-snapshot
Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00550openalex-snapshot
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08727openalex-snapshot
Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c10288openalex-snapshot
Ultrafast Dynamics of Nitro–Nitrite Rearrangement and Dissociation in Nitromethane Cation
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c07059openalex-snapshot
A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines - II. Excited State Aromaticity
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c00934openalex-snapshot
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b01451openalex-snapshot
Fluorescence Characteristics of [(Benzoyloxy)methyl]anthracene Donor–Acceptor Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b03271openalex-snapshot
The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b13113openalex-snapshot
A Theoretical Study on Methane C—H Bond Activation by Bare [FeO]+/0/–
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b04629openalex-snapshot
VUV Absorption Spectra of Gas-Phase Quinoline in the 3.5–10.7 eV Photon Energy Range
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b09392openalex-snapshot
Computational Characterization of “Dark” Intermediates in the Ultrafast Deactivation of Photoexcited Bilirubin
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c05761openalex-snapshot
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c06445openalex-snapshot
Convergence of Defect Energetics Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c10612openalex-snapshot
Theoretical Study on the Light-Emitting Mechanism of Multifunctional Thermally Activated Delayed Fluorescence Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b04849openalex-snapshot
Spirooxazine-Fulgide Biphotochromic Molecular Switches with Nonlinear Optical Responses across Four States
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c00480openalex-snapshot
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
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.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.jpcc.9b11735openalex-snapshot
Third- and Fifth-Order Nonlinear Optical Response of a TICT/Stilbene Hybrid Chromophore
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c02434openalex-snapshot
Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b00157openalex-snapshot
Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b02838openalex-snapshot
Toward the Exact Exchange–Correlation Potential: A Three-Dimensional Convolutional Neural Network Construct
inferred← citeshttps://doi.org/10.1021/acsmaterialsau.5c00030openalex-snapshot
Historical Data Mining Deep Dive into Machine Learning-Aided 2D Materials Research in Electrochemical Applications
inferred← citeshttps://doi.org/10.1021/acsomega.3c05331openalex-snapshot
A Multireference View of Photosynthesis: Uncovering Significant Site Energy Variations among Isolated Photosystem II Reaction Center Chlorophylls
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/cr0505627openalex-snapshot
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
inferred← citeshttps://doi.org/10.1021/cr990357popenalex-snapshot
Conjugated Polymers and Aromaticity
inferred← citeshttps://doi.org/10.1021/ct2003447openalex-snapshot
Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals
inferred← citeshttps://doi.org/10.1021/ct2008999openalex-snapshot
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory
inferred← citeshttps://doi.org/10.1021/ct500014hopenalex-snapshot
Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates
inferred← citeshttps://doi.org/10.1021/ct500479fopenalex-snapshot
Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding
inferred← citeshttps://doi.org/10.1021/ct600223fopenalex-snapshot
Theoretical Investigation of Excited States of Large Polyene Cations as Model Systems for Lightly Doped Polyacetylene
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/ct800528eopenalex-snapshot
Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution
inferred← citeshttps://doi.org/10.1021/ct800539aopenalex-snapshot
Qualitatively Correct Charge-Transfer Excitation Energies in HeH+ by Time-Dependent Density-Functional Theory Due to Exact Exchange Kohn−Sham Eigenvalue Differences
inferred← citeshttps://doi.org/10.1021/ct900528hopenalex-snapshot
Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function Theory
inferred← citeshttps://doi.org/10.1021/ic048578nopenalex-snapshot
Synthesis, Crystal Structures, and Nonlinear Optical (NLO) Properties of New Schiff-Base Nickel(II) Complexes. Toward a New Type of Molecular Switch?
inferred← citeshttps://doi.org/10.1021/ic7018154openalex-snapshot
Effect of π-Conjugated Length of Bridging Ligand on the Optoelectronic Properties of Platinum(II) Dimers
inferred← citeshttps://doi.org/10.1021/ic801509topenalex-snapshot
Photoluminescence of 1-D Copper(I) Cyanide Chains: A Theoretical Description
inferred← citeshttps://doi.org/10.1021/ja035862popenalex-snapshot
Origin of High Second- and Third-Order Nonlinear Optical Response in Ammonio/Borato Diphenylpolyene Zwitterions: the Remarkable Role of Polarized Aromatic Groups
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/ja051063qopenalex-snapshot
Intermolecular Electron-Transfer Mechanisms via Quantitative Structures and Ion-Pair Equilibria for Self-Exchange of Anionic (Dinitrobenzenide) Donors
inferred← citeshttps://doi.org/10.1021/ja0552139openalex-snapshot
Ruthenium Molecular Wires with Conjugated Bridging Ligands: Onset of Band Formation in Linear Inorganic Conjugated Oligomers
inferred← citeshttps://doi.org/10.1021/ja055489gopenalex-snapshot
Toward a Molecular Scale Interpretation of Excitation Energy Transfer in Solvated Bichromophoric Systems
inferred← citeshttps://doi.org/10.1021/jacs.0c08526openalex-snapshot
Protein Matrix Control of Reaction Center Excitation in Photosystem II
inferred← citeshttps://doi.org/10.1021/jacs.8b00599openalex-snapshot
Tunable Rh 2 (II,II) Light Absorbers as Excited-State Electron Donors and Acceptors Accessible with Red/Near-Infrared Irradiation
inferred← citeshttps://doi.org/10.1021/jo201078wopenalex-snapshot
Tuning the Optical and Electronic Properties of 4,8-Disubstituted Benzobisoxazoles via Alkyne Substitution
inferred← citeshttps://doi.org/10.1021/jp036516xopenalex-snapshot
Electronic Couplings and Energy Transfer Dynamics in the Oxidized Primary Electron Donor of the Bacterial Reaction Center
inferred← citeshttps://doi.org/10.1021/jp044786popenalex-snapshot
Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H2O)n]3+ Complexes and Successes and Failures of TD-DFT
inferred← citeshttps://doi.org/10.1021/jp044974fopenalex-snapshot
Theoretical Study of Singlet and Triplet Excitation Energies in Oligothiophenes
inferred← citeshttps://doi.org/10.1021/jp0456133openalex-snapshot
A Theoretical Investigation of Charge Transfer in Several Substituted Acridinium Ions
inferred← citeshttps://doi.org/10.1021/jp047224eopenalex-snapshot
Valence One-Electron and Shake-Up Ionization Bands of Polycyclic Aromatic Hydrocarbons. III. Coronene, 1.2,6.7-Dibenzopyrene, 1.12-Benzoperylene, Anthanthrene
inferred← citeshttps://doi.org/10.1021/jp047289hopenalex-snapshot
The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange
inferred← citeshttps://doi.org/10.1021/jp050720yopenalex-snapshot
Time-Dependent Density Functional Theory Investigation of Electric Field Effects on Absorption Spectra of Meso−Meso-Linked Zinc Porphyrin Arrays: Role of Charge-Transfer States
inferred← citeshttps://doi.org/10.1021/jp052569yopenalex-snapshot
Tailoring Transition Metal Complexes for Nonlinear Optics Applications. 2. A Theoretical Investigation of the Second-Order Nonlinear Optical Properties of M(CO)5L Complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF3, BPE, BPEBF3)
inferred← citeshttps://doi.org/10.1021/jp0533877openalex-snapshot
Quantum Chemical Studies of Three-Photon Absorption of Some Stilbenoid Chromophores
inferred← citeshttps://doi.org/10.1021/jp056536uopenalex-snapshot
Triplet Excitation Energy Transfer in Porphyrin-Based Donor−Bridge−Acceptor Systems with Conjugated Bridges of Varying Length: An Experimental and DFT Study
inferred← citeshttps://doi.org/10.1021/jp057441vopenalex-snapshot
On the Electronic Properties of Dehydrogenated Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/jp0602528openalex-snapshot
Theoretical Investigation of Static Characterization on Nonlinear Elementary Excitations in trans -Polyacetylene
inferred← citeshttps://doi.org/10.1021/jp063376topenalex-snapshot
Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations
inferred← citeshttps://doi.org/10.1021/jp064219xopenalex-snapshot
Calculated Optoelectronic Properties of Ruthenium Tris-bipyridine Dyes Containing Oligophenyleneethynylene Rigid Rod Linkers in Different Chemical Environments
inferred← citeshttps://doi.org/10.1021/jp070030popenalex-snapshot
Assignment of the Qy Absorption Spectrum of Photosystem-I from Thermosynechococcus elongatus Based on CAM-B3LYP Calculations at the PW91-Optimized Protein Structure
inferred← citeshttps://doi.org/10.1021/jp070598yopenalex-snapshot
The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction
inferred← citeshttps://doi.org/10.1021/jp1005633openalex-snapshot
Effects of Perfluorination on Thiophene and Pyrrole Oligomers
inferred← citeshttps://doi.org/10.1021/jp105588nopenalex-snapshot
Modeling Photoelectron Spectra of Conjugated Oligomers with Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp2000738openalex-snapshot
Two-Photon Absorption Properties of Proquinoidal D-A-D and A-D-A Quadrupolar Chromophores
inferred← citeshttps://doi.org/10.1021/jp205512vopenalex-snapshot
Computational Study of Absorption Energies of Organic Sensitizers Used in Photovoltaic Applications
inferred← citeshttps://doi.org/10.1021/jp2062207openalex-snapshot
Time-Dependent Density Functional Theory Study on Benzothiadiazole-Based Low-Band-Gap Fused-Ring Copolymers for Organic Solar Cell Applications
inferred← citeshttps://doi.org/10.1021/jp301485kopenalex-snapshot
Antioxidant Properties of β-Carotene Isomers and Their Role in Photosystems: Insights from Ab Initio Simulations
inferred← citeshttps://doi.org/10.1021/jp404252vopenalex-snapshot
Single-Molecule Piezoelectric Deformation: Rational Design from First-Principles Calculations
inferred← citeshttps://doi.org/10.1021/jp4058274openalex-snapshot
The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules
inferred← citeshttps://doi.org/10.1021/jp4069043openalex-snapshot
Structure and Intermolecular Vibrations of Perylene·trans-1,2-Dichloroethene, a Weak Charge-Transfer Complex
inferred← citeshttps://doi.org/10.1021/jp7111582openalex-snapshot
Nature of Charge Carriers in Long Doped Oligothiophenes: The Effect of Counterions
inferred← citeshttps://doi.org/10.1021/jp800606mopenalex-snapshot
Investigation of Charge Carriers in Doped Thiophene Oligomers through Theoretical Modeling of their UV/Vis Spectra
inferred← citeshttps://doi.org/10.1021/jp801667qopenalex-snapshot
Electrical Rectification in Betaine Derivatives
inferred← citeshttps://doi.org/10.1021/jp802249nopenalex-snapshot
Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d2-Metals
inferred← citeshttps://doi.org/10.1021/jp8063257openalex-snapshot
Theoretical Modeling of the Doping Process in Polypyrrole by Calculating UV/Vis Absorption Spectra of Neutral and Charged Oligomers
inferred← citeshttps://doi.org/10.1021/jp8094853openalex-snapshot
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp903865topenalex-snapshot
Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d 6 -Metals
inferred← citeshttps://doi.org/10.1021/jp904672popenalex-snapshot
Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping
inferred← citeshttps://doi.org/10.1021/jp904906nopenalex-snapshot
Structure versus Solvent Effects on Nonlinear Optical Properties of Push−Pull Systems: A Quantum-Mechanical Study Based on a Polarizable Continuum Model
inferred← citeshttps://doi.org/10.1021/jp9061972openalex-snapshot
Nature of Low-Lying Excited States in H-Aggregated Perylene Bisimide Dyes: Results of TD-LRC-DFT and the Mixed Exciton Model
inferred← citeshttps://doi.org/10.1021/om800986sopenalex-snapshot
Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths
inferred← citeshttps://doi.org/10.1021/scimeetings.1c00216openalex-snapshot
Good vibrations: Calculating excited state frequencies using ground state self-consistent field models
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