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Quantum Chemical Calculations of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals
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DFT and TDDFT study on organic dye sensitizers D5, DST and DSS for solar cells
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00807openalex-snapshot
Ultrafast Electron Dynamics in Solar Energy Conversion
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c04609openalex-snapshot
Synthesis and Properties of Perylene-Bridge-Anchor Chromophoric Compounds
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c11299openalex-snapshot
Conformational and Binding Effects on Interfacial Electron Transfer from Dual-Linker Sensitizers
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b03596openalex-snapshot
Electronic Structure of the Perylene–Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b09117openalex-snapshot
Computational Study on the Intramolecular Charge Separation of D-A-π-A Organic Sensitizers with Different Linker Groups
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b09248openalex-snapshot
Femtosecond Electron Dynamics in Dye-Functionalized 6H-SiC(0001)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b09463openalex-snapshot
Heterogeneous Electron-Transfer Dynamics through Dipole-Bridge Groups
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b10983openalex-snapshot
Self-Sensitized Photocatalytic Degradation of Colorless Organic Pollutants Attached to Rutile Nanorods—Experimental and Theoretical DFT+D Studies
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c00488openalex-snapshot
A Multiscale Modeling Approach to Understand the Degradation of Glyphosate under Dark and Light Conditions
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c02506openalex-snapshot
Electron Transfer to Colloidal ZnO Nanocrystals from the Excited State of a Perylene Chromophore Formed by Direct Excitation or Triplet–Triplet Annihilation Upconversion
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b02328openalex-snapshot
D–A−π–A System: Light Harvesting, Charge Transfer, and Molecular Designing
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b03409openalex-snapshot
First-Principles and Molecular Dynamics on A–D(Π)–A Type Sensitizers for Dye-Sensitized Solar Cells: Effects of Various Anchoring Groups on Electronic Coupling and Dye Aggregation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b06495openalex-snapshot
Roles of Chenodeoxycholic Acid Coadsorbent in Anthracene-Based Dye-Sensitized Solar Cells: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b08750openalex-snapshot
Rational Design of High-Efficiency Organic Dyes in Dye-Sensitized Solar Cells by Multiscale Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b02106openalex-snapshot
Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07787openalex-snapshot
Photoinduced Charge Separation in Retinoic Acid on TiO 2 : Comparison of Three Anchoring Modes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b10869openalex-snapshot
Computational Protocol for Precise Prediction of Dye-Sensitized Solar Cell Performance
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b11049openalex-snapshot
Electron Transfer in Rhodamine–TiO2 Complexes Studied as a Function of Chalcogen and Bridge Substitution
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01742openalex-snapshot
Real Space–Real Time Evolution of Excitonic States Based on the Bethe-Salpeter Equation Method
inferred← citeshttps://doi.org/10.1021/acsami.4c18155openalex-snapshot
Exploring the Impact of Ionic Additives on the Structure and Energetics of Dye-Sensitized NiO Interfaces: Insights from Electrochemistry and First-Principles Calculations
inferred← citeshttps://doi.org/10.1021/acsami.6b10030openalex-snapshot
Conjugated or Broken: The Introduction of Isolation Spacer ahead of the Anchoring Moiety and the Improved Device Performance
inferred← citeshttps://doi.org/10.1021/acsnano.3c03498openalex-snapshot
Controlling Electronic Coupling of Acene Chromophores on Quantum Dot Surfaces through Variable-Concentration Ligand Exchange
inferred← citeshttps://doi.org/10.1021/acsomega.0c01199openalex-snapshot
Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands
inferred← citeshttps://doi.org/10.1021/am402675qopenalex-snapshot
Novel Carbazole-Phenothiazine Dyads for Dye-Sensitized Solar Cells: A Combined Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/cm402113kopenalex-snapshot
Transparent Conducting Oxides of Relevance to Organic Electronics: Electronic Structures of Their Interfaces with Organic Layers
inferred← citeshttps://doi.org/10.1021/cr3004899openalex-snapshot
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
inferred← citeshttps://doi.org/10.1021/cr400606nopenalex-snapshot
Titanium Dioxide Nanomaterials for Photovoltaic Applications
inferred← citeshttps://doi.org/10.1021/cr400724eopenalex-snapshot
Crystallography and Properties of Polyoxotitanate Nanoclusters
inferred← citeshttps://doi.org/10.1021/ic902533xopenalex-snapshot
Sensitization of Nanocrystalline TiO2 Anchored with Pendant Catechol Functionality Using a New Tetracyanato Ruthenium(II) Polypyridyl Complex
inferred← citeshttps://doi.org/10.1021/ja0707198openalex-snapshot
Time-Domain ab Initio Study of Charge Relaxation and Recombination in Dye-Sensitized TiO 2
inferred← citeshttps://doi.org/10.1021/ja301238topenalex-snapshot
Interfacial Electron Transfer into Functionalized Crystalline Polyoxotitanate Nanoclusters
inferred← citeshttps://doi.org/10.1021/ja303692ropenalex-snapshot
Binding Modes of Carboxylate- and Acetylacetonate-Linked Chromophores to Homodisperse Polyoxotitanate Nanoclusters
inferred← citeshttps://doi.org/10.1021/ja800268xopenalex-snapshot
Temperature Independence of the Photoinduced Electron Injection in Dye-Sensitized TiO2 Rationalized by Ab Initio Time-Domain Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ja902833sopenalex-snapshot
First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances
inferred← citeshttps://doi.org/10.1021/ja909600wopenalex-snapshot
The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on Semiconductor Surfaces
inferred← citeshttps://doi.org/10.1021/jacs.5b12996openalex-snapshot
Disentangling the Physical Processes Responsible for the Kinetic Complexity in Interfacial Electron Transfer of Excited Ru(II) Polypyridyl Dyes on TiO 2
inferred← citeshttps://doi.org/10.1021/jp064045jopenalex-snapshot
Spacer and Anchor Effects on the Electronic Coupling in Ruthenium-bis-Terpyridine Dye-Sensitized TiO2 Nanocrystals Studied by DFT
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/jp064436yopenalex-snapshot
Role of Molecular Anchor Groups in Molecule-to-Semiconductor Electron Transfer
inferred← citeshttps://doi.org/10.1021/jp0659812openalex-snapshot
Effect of Molecular and Electronic Structure on the Light-Harvesting Properties of Dye Sensitizers
inferred← citeshttps://doi.org/10.1021/jp0663917openalex-snapshot
Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10Cluster
inferred← citeshttps://doi.org/10.1021/jp066892sopenalex-snapshot
Pathway-Dependent Electron Transfer for Rod-Shaped Perylene-Derived Molecules Adsorbed in Nanometer-Size TiO2 Cavities
inferred← citeshttps://doi.org/10.1021/jp067290bopenalex-snapshot
Effects of 5-Membered Heteroaromatic Spacers on Structures of Porphyrin Films and Photovoltaic Properties of Porphyrin-Sensitized TiO2 Cells
inferred← citeshttps://doi.org/10.1021/jp0679257openalex-snapshot
Ru(II)-Bpy Complexes Bound to Nanocrystalline TiO2 Films through Phenyleneethynylene (OPE) Linkers: Effect of the Linkers Length on Electron Injection Rates
inferred← citeshttps://doi.org/10.1021/jp072253lopenalex-snapshot
Dye-Sensitization of the TiO2 Rutile (110) Surface by Perylene Dyes: Quantum-Chemical Periodic B3LYP Computations
inferred← citeshttps://doi.org/10.1021/jp074349lopenalex-snapshot
Bi-isonicotinic Acid on Anatase (101): Insights from Theory
inferred← citeshttps://doi.org/10.1021/jp100572fopenalex-snapshot
Computational Studies of the Interaction between Ruthenium Dyes and X− and X2−, X = Br, I, At. Implications for Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp104335kopenalex-snapshot
Theoretical Study of Photoinduced Electron-Transfer Processes in the Dye−Semiconductor System Alizarin−TiO2
inferred← citeshttps://doi.org/10.1021/jp108590fopenalex-snapshot
Electron Dynamics in Dye-Sensitized Solar Cells: Effects of Surface Terminations and Defects
inferred← citeshttps://doi.org/10.1021/jp108917copenalex-snapshot
Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling
inferred← citeshttps://doi.org/10.1021/jp109615bopenalex-snapshot
Photophysical Study of Perylene/TiO 2 and Perylene/ZnO Varying Interfacial Couplings and the Chemical Environment
inferred← citeshttps://doi.org/10.1021/jp2026847openalex-snapshot
High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp210558xopenalex-snapshot
Evaluating Charge Recombination Rate in Dye-Sensitized Solar Cells from Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1021/jp304624yopenalex-snapshot
Intersubunit Electron Transfer (IET) in Quantum Dots/Graphene Complex: What Features Does IET Endow the Complex with?
inferred← citeshttps://doi.org/10.1021/jp3125445openalex-snapshot
Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp312834nopenalex-snapshot
Theoretical Analysis of Built-in Interfacial Electric Dipole Field in Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp403793fopenalex-snapshot
Unique Metal Dicorrole Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations
inferred← citeshttps://doi.org/10.1021/jp4104855openalex-snapshot
Cluster Approach To Model Titanium Dioxide as Isolated or Organic Dye Sensitized Nanoobjects
inferred← citeshttps://doi.org/10.1021/jp410638ropenalex-snapshot
Plasmon Enhanced Heterogeneous Electron Transfer: A Model Study
inferred← citeshttps://doi.org/10.1021/jp410982eopenalex-snapshot
Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles
inferred← citeshttps://doi.org/10.1021/jp5004853openalex-snapshot
Effect of Sensitizer Structure and TiO2 Protonation on Charge Generation in Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp500520kopenalex-snapshot
Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles
inferred← citeshttps://doi.org/10.1021/jp501062eopenalex-snapshot
Dynamics of a Covalently Conjoined FRET Dye Ensemble for Electron Injection into ZnO Nanorods
inferred← citeshttps://doi.org/10.1021/jp506935aopenalex-snapshot
Physical Factors Affecting Charge Transfer at the Pe-COOH–TiO 2 Anatase Interface
inferred← citeshttps://doi.org/10.1021/jp507746popenalex-snapshot
Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp507899copenalex-snapshot
Range-Separated Hybrid Density Functional Study of Organic Dye Sensitizers on Anatase TiO2 Nanowires
inferred← citeshttps://doi.org/10.1021/jp510950uopenalex-snapshot
Exploring Photoinduced Excited State Evolution in Heterobimetallic Ru(II)–Co(III) Complexes
inferred← citeshttps://doi.org/10.1021/jp709896wopenalex-snapshot
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
inferred← citeshttps://doi.org/10.1021/jp710400popenalex-snapshot
Quinoxaline-Fused Porphyrins for Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp7118263openalex-snapshot
Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups
inferred← citeshttps://doi.org/10.1021/jp800980topenalex-snapshot
The Ultrafast Temporal and Spectral Characterization of Electron Injection from Perylene Derivatives into ZnO and TiO 2 Colloidal Films
inferred← citeshttps://doi.org/10.1021/jp902226yopenalex-snapshot
Electron Transfer from Organic Aminophenyl Acid Sensitizers to Titanium Dioxide Nanoparticle Films
inferred← citeshttps://doi.org/10.1021/jp903966nopenalex-snapshot
Interfacial Electron Transfer in TiO2Surfaces Sensitized with Ru(II)−Polypyridine Complexes
inferred← citeshttps://doi.org/10.1021/jp907288hopenalex-snapshot
Effects of Porphyrin Substituents and Adsorption Conditions on Photovoltaic Properties of Porphyrin-Sensitized TiO2 Cells
inferred← citeshttps://doi.org/10.1021/jp907386yopenalex-snapshot
Influence of TiO 2 /Perylene Interface Modifications on Electron Injection and Recombination Dynamics
inferred← citeshttps://doi.org/10.1021/jz302147vopenalex-snapshot
Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective
inferred← citeshttps://doi.org/10.1021/jz400046popenalex-snapshot
Modeling Dye-Sensitized Solar Cells: From Theory to Experiment
inferred← citeshttps://doi.org/10.1021/jz5001193openalex-snapshot
Orbital Topology Controlling Charge Injection in Quantum-Dot-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jz501541aopenalex-snapshot
Photoinduced Ultrafast Heterogeneous Electron Transfer at Molecule–Semiconductor Interfaces
inferred← citeshttps://doi.org/10.1021/la102468sopenalex-snapshot
Effect of Different Anchoring Groups on the Adsorption of Photoactive Compounds on the Anatase (101) Surface
inferred← citeshttps://doi.org/10.1021/la703845uopenalex-snapshot
Zinc(II) Tetraarylporphyrins Anchored to TiO2, ZnO, and ZrO2 Nanoparticle Films through Rigid-Rod Linkers
inferred← citeshttps://doi.org/10.1021/la9007679openalex-snapshot
Large Footprint Pyrene Chromophores Anchored to Planar and Colloidal Metal Oxide Thin Films
inferred← citeshttps://doi.org/10.1021/nl100442eopenalex-snapshot
Electron and Hole Dynamics in Dye-Sensitized Solar Cells: Influencing Factors and Systematic Trends
inferred← citeshttps://doi.org/10.1021/nl200718wopenalex-snapshot
Control of Electron Transfer from Lead-Salt Nanocrystals to TiO2
inferred← citeshttps://doi.org/10.1021/nl801644dopenalex-snapshot
Natural Dyes Adsorbed on TiO2 Nanowire for Photovoltaic Applications: Enhanced Light Absorption and Ultrafast Electron Injection
inferred← citeshttps://doi.org/10.1038/nature11476openalex-snapshot
Materials interface engineering for solution-processed photovoltaics
inferred← citeshttps://doi.org/10.1038/nchem.2365openalex-snapshot
Iron sensitizer converts light to electrons with 92% yield
inferred← citeshttps://doi.org/10.1038/srep45688openalex-snapshot
Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design
inferred← citeshttps://doi.org/10.1039/b907148bopenalex-snapshot
Density functional theory for transition metals and transition metal chemistry
inferred← citeshttps://doi.org/10.1039/b910880gopenalex-snapshot
Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2
inferred← citeshttps://doi.org/10.1039/c000474jopenalex-snapshot
Towards new efficient dye-sensitised solar cells
inferred← citeshttps://doi.org/10.1039/c1cc11210dopenalex-snapshot
Slow excited state injection and charge recombination at star-shaped ruthenium polypyridyl compounds—TiO2 interfaces
inferred← citeshttps://doi.org/10.1039/c1cp21308copenalex-snapshot
Theoretical investigation of triphenylamine dye/titanium dioxide interface for dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1039/c1cp22663kopenalex-snapshot
Computational modelling of TiO 2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination
inferred← citeshttps://doi.org/10.1039/c1ee01906fopenalex-snapshot
Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes
inferred← citeshttps://doi.org/10.1039/c2cp24105fopenalex-snapshot
Photosensitization of nanoparticulate TiO2 using a Re(i)-polypyridyl complex: studies on interfacial electron transfer in the ultrafast time domain
inferred← citeshttps://doi.org/10.1039/c2cp40840fopenalex-snapshot
Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model
inferred← citeshttps://doi.org/10.1039/c2cp43006aopenalex-snapshot
Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment
inferred← citeshttps://doi.org/10.1039/c2jm31119dopenalex-snapshot
Revisiting the importance of dye binding mode in dye-sensitized solar cells: a periodic viewpoint
inferred← citeshttps://doi.org/10.1039/c2ra21240dopenalex-snapshot
Light-harvesting and electronic contacting capabilities of Ru(ii) Ipa rod and star complexes–first principles predictions
inferred← citeshttps://doi.org/10.1039/c3cp51019kopenalex-snapshot
Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations
inferred← citeshttps://doi.org/10.1039/c3cp51295aopenalex-snapshot
A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2
inferred← citeshttps://doi.org/10.1039/c3cp53613kopenalex-snapshot
Thiocyanate-free cyclometalated ruthenium(ii) sensitizers for DSSC: A combined experimental and theoretical investigation
inferred← citeshttps://doi.org/10.1039/c3cp54970dopenalex-snapshot
Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO 2 surfaces: structural and electronic properties
inferred← citeshttps://doi.org/10.1039/c3cs60054hopenalex-snapshot
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