Works matching DE "REORGANIZATION energy"
Results: 161
Heterojunction Organic Solar Cells with Efficient Charge Mobility and Separation Capabilities Studied by DFT.
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- Chemistry - A European Journal, 2024, v. 30, n. 72, p. 1, doi. 10.1002/chem.202402928
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Facilitating Electron Transfer by Resizing Cyclocarbon Acceptor from C<sub>18</sub> to C<sub>16</sub>.
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- Chemistry - A European Journal, 2024, v. 30, n. 29, p. 1, doi. 10.1002/chem.202400215
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The Field of Main Group Lewis Acids and Lewis Superacids: Important Basics and Recent Developments.
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- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302457
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Highly Efficient Luminescence from a Red Thermally Activated Delayed Fluorescence Emitter with Flexible Conformation of Ancillary Groups.
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- Chemistry - A European Journal, 2023, v. 29, n. 56, p. 1, doi. 10.1002/chem.202301921
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Stable Spiro‐Fused Diarylaminyl Radicals: A New Type of a Neutral Mixed‐Valence System.
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- Chemistry - A European Journal, 2023, v. 29, n. 43, p. 1, doi. 10.1002/chem.202301250
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Orbital Nature of Carboionic Monoradicals Made from Diradicals.
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- Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300388
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Molecular Design of A−D−A Electron Acceptors Towards Low Energy Loss for Organic Solar Cells.
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- Chemistry - A European Journal, 2023, v. 29, n. 18, p. 1, doi. 10.1002/chem.202203356
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Robust Spirobifluorene Core Based Hole Transporters with High Mobility for Long‐Life Green Phosphorescent Organic Light‐Emitting Devices.
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- Chemistry - A European Journal, 2023, v. 29, n. 1, p. 1, doi. 10.1002/chem.202202636
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Controlling Electronic Events Through Rational Structural Design in Subphthalocyanine–Corrole Dyads: Synthesis, Characterization, and Photophysical Properties.
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- Chemistry - A European Journal, 2022, v. 28, n. 60, p. 1, doi. 10.1002/chem.202201552
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Synthesis of Intramolecular P/Al‐Based Frustrated Lewis Pairs via Aluminum‐Tin‐Exchange and their Reactivity toward CO<sub>2</sub>.
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- Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200404
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Symmetric Electron Transfer Coordinates are Intrinsic to Bridged Systems: An ab Initio Treatment of the Creutz–Taube Ion.
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- Angewandte Chemie, 2024, v. 136, n. 31, p. 1, doi. 10.1002/ange.202404727
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Manipulation of the Self‐Assembly Morphology by Side‐Chain Engineering of Quinoxaline‐Substituted Organic Photothermal Molecules for Highly Efficient Solar‐Thermal Conversion and Applications.
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- Angewandte Chemie, 2024, v. 136, n. 20, p. 1, doi. 10.1002/ange.202402726
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Janet Macdonald.
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- Angewandte Chemie, 2022, v. 134, n. 33, p. 1, doi. 10.1002/ange.202208357
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Medium Diradical Character, Small Hole and Electron Reorganization Energies and Ambipolar Transistors in Difluorenoheteroles.
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- Angewandte Chemie, 2022, v. 134, n. 33, p. 1, doi. 10.1002/ange.202206680
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Minimizing the Reorganization Energy of Cobalt Redox Mediators Maximizes Charge Transfer Rates from Quantum Dots.
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- Angewandte Chemie, 2022, v. 134, n. 27, p. 1, doi. 10.1002/ange.202202322
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A Phenanthrocarbazole‐Based Dopant‐Free Hole‐Transport Polymer with Noncovalent Conformational Locking for Efficient Perovskite Solar Cells.
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- Angewandte Chemie, 2022, v. 134, n. 6, p. 1, doi. 10.1002/ange.202114341
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Synthesis, Aromaticity, and Application of peri‐Pentacenopentacene: Localized Representation of Benzenoid Aromatic Compounds.
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- Angewandte Chemie, 2022, v. 134, n. 1, p. 1, doi. 10.1002/ange.202112794
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Side‐Chain Engineering for Enhancing the Molecular Rigidity and Photovoltaic Performance of Noncovalently Fused‐Ring Electron Acceptors.
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- Angewandte Chemie, 2021, v. 133, n. 32, p. 17861, doi. 10.1002/ange.202106753
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An Ester‐Substituted Semiconducting Polymer with Efficient Nonradiative Decay Enhances NIR‐II Photoacoustic Performance for Monitoring of Tumor Growth.
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- Angewandte Chemie, 2020, v. 132, n. 51, p. 23468, doi. 10.1002/ange.202010228
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Controlled Generation of 9‐Boratriptycene by Lewis Adduct Dissociation: Accessing a Non‐Planar Triarylborane.
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- Angewandte Chemie, 2020, v. 132, n. 30, p. 12502, doi. 10.1002/ange.202003119
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Crystallization‐Induced Reversal from Dark to Bright Excited States for Construction of Solid‐Emission‐Tunable Squaraines.
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- Angewandte Chemie, 2020, v. 132, n. 25, p. 10222, doi. 10.1002/ange.201914437
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Reorganization of Photospheric Magnetic Fields in Active Regions During Energetic Flares.
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- Solar Physics, 2016, v. 291, n. 4, p. 1107, doi. 10.1007/s11207-016-0895-0
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Quantum Chemical Modeling of Electrochemical Consecutive Reduction of Fe(III) Aqua- and Aqua-Hydroxocomplexes.
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- Journal of Structural Chemistry, 2019, v. 60, n. 8, p. 1226, doi. 10.1134/S0022476619080031
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Computational investigation of intramo lecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives.
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- Turkish Journal of Chemistry, 2018, v. 42, n. 3, p. 869, doi. 10.3906/kim-1711-21
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Characterization of pyruvate kinase from the anoxia tolerant turtle, Trachemys scripta elegans: a potential role for enzyme methylation during metabolic rate depression.
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- PeerJ, 2018, p. 1, doi. 10.7717/peerj.4918
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Promotion and Tuning of the Electrochemical Reduction of Hetero‐ and Homobimetallic Zinc Complexes**.
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- ChemElectroChem, 2021, v. 8, n. 15, p. 2792, doi. 10.1002/celc.202100358
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Molecular Engineering of Indacenodifuran-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 10, p. 6806, doi. 10.1080/10406638.2023.2284801
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The Gouy-Stodola Theorem—From Irreversibility to Sustainability—The Thermodynamic Human Development Index.
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- Sustainability (2071-1050), 2021, v. 13, n. 7, p. 3995, doi. 10.3390/su13073995
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A DFT/TD-DFT Study on Pyridine-Anchored Schiff Base Molecules for DSSC Applications.
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- Gazi University Journal of Science, 2024, v. 37, n. 3, p. 1480, doi. 10.35378/gujs.1365988
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A Tetracarbene Iron(II) Complex with a Long‐lived Triplet Metal‐to‐Ligand Charge Transfer State due to a Triplet‐Triplet Barrier.
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- Angewandte Chemie, 2024, v. 136, n. 39, p. 1, doi. 10.1002/ange.202406438
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Electron Transfer Enhanced by a Minimal Energetic Driving Force at the Organic‐Semiconductor Interface.
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- Angewandte Chemie, 2024, v. 136, n. 37, p. 1, doi. 10.1002/ange.202407368
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Alkyl‐Doping Enables Significant Suppression of Conformational Relaxation and Intermolecular Nonradiative Decay for Improved Near‐Infrared Fluorescence Imaging.
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- Angewandte Chemie, 2024, v. 136, n. 36, p. 1, doi. 10.1002/ange.202408861
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Defining the transfer coefficient in electrochemistry: An assessment (IUPAC Technical Report).
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- Pure & Applied Chemistry, 2014, v. 86, n. 2, p. 245, doi. 10.1515/pac-2014-5026
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Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03152-7
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Structure-aromaticity-spectroscopy relationship in conjugated polymers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 5, p. 1, doi. 10.1007/s00214-023-02989-8
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Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-022-02949-8
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A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2466-6
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DFT and TD-DFT calculations of the electronic structures and photophysical properties of newly designed pyrene-core arylamine derivatives as hole-transporting materials for perovskite solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2183-y
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Fluorination of 2,5-diphenyl-1,3,4-oxadiazole enhances the electron transport properties for OLED devices: a DFT analysis.
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- Phase Transitions, 2022, v. 95, n. 12, p. 888, doi. 10.1080/01411594.2022.2129051
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Electrolyte Effects in Electrocatalytic Kinetics<sup>†</sup>.
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- Chinese Journal of Chemistry, 2024, v. 42, n. 24, p. 3533, doi. 10.1002/cjoc.202400458
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Synthesis, crystal structure, spectral, and DFT analysis of 2-(2,3,4-trimethoxyphenyl)-1H-phenanthro[9,10-d]imidazole as charge transport material.
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- Journal of the Iranian Chemical Society, 2024, v. 21, n. 12, p. 2907, doi. 10.1007/s13738-024-03111-w
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Optoelectronic and anti-cancerous activity of Indole-7-carboxaldehyde.
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- Optical & Quantum Electronics, 2025, v. 57, n. 1, p. 1, doi. 10.1007/s11082-024-08002-1
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Analysis of the nonlinear optical properties, vibrational spectra, DFT method and photovoltaic performance of cyanidin-3-rutinoside chloride.
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- Optical & Quantum Electronics, 2024, v. 56, n. 8, p. 1, doi. 10.1007/s11082-024-07294-7
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End-group modification in a fluorene-terminated efficient hole transport materials for organic and perovskite solar cells.
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- Optical & Quantum Electronics, 2024, v. 56, n. 8, p. 1, doi. 10.1007/s11082-024-07196-8
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Exploring the impact of tailored π-linkers on perovskite solar cell efficiency: a computational study in triphenylamine-based hole transport material design.
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- Optical & Quantum Electronics, 2024, v. 56, n. 6, p. 1, doi. 10.1007/s11082-024-06902-w
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Theoretical insights into metal-free oligothiophene-centered dye with A–D–A framework via end group modification for DSSCs.
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- Optical & Quantum Electronics, 2024, v. 56, n. 6, p. 1, doi. 10.1007/s11082-024-06802-z
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DFT and TD-DFT studies of 1,3,5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells.
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- Optical & Quantum Electronics, 2022, v. 54, n. 6, p. 1, doi. 10.1007/s11082-022-03776-8
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Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-furan derivatives: a density functional calculation.
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- Optical & Quantum Electronics, 2021, v. 53, n. 5, p. 1, doi. 10.1007/s11082-021-02947-3
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Halojen Atomları ve Siyano Grubunun Hekzasen Molekülünün Optik, Elektronik ve Yük Transfer Özellikleri Üzerine Etkisinin İncelenmesi: Moleküler Dizayn Yöntemi, Yapı-Özellik İlişkisi.
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- Suleyman Demirel University Faculty of Arts & Science Journal of Science / Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, 2020, v. 15, n. 2, p. 330, doi. 10.29233/sdufeffd.811263
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Mechanism of primary and secondary ion-radical pair formation in photosystem I complexes.
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- Biochemistry (00062979), 2014, v. 79, n. 3, p. 221, doi. 10.1134/S0006297914030079
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