Works matching DE "REORGANIZATION energy"
Results: 163
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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H‐Dimeric Nanospheres of Amphipathic Squaraine Dye with an 81.2% Photothermal Conversion Efficiency for Photothermal Therapy.
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- Advanced Functional Materials, 2022, v. 32, n. 25, p. 1, doi. 10.1002/adfm.202113098
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High‐Performance All‐Small‐Molecule Organic Solar Cells Enabled by Regio‐Isomerization of Noncovalently Conformational Locks.
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- Advanced Functional Materials, 2022, v. 32, n. 19, p. 1, doi. 10.1002/adfm.202112433
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Unraveling Three‐Stage Discharging Behaviors of Bio‐Inspired Organic Cathode Materials (Adv. Funct. Mater. 47/2021).
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- Advanced Functional Materials, 2021, v. 31, n. 47, p. 1, doi. 10.1002/adfm.202170350
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Unraveling Three‐Stage Discharging Behaviors of Bio‐Inspired Organic Cathode Materials.
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- Advanced Functional Materials, 2021, v. 31, n. 47, p. 1, doi. 10.1002/adfm.202105285
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Environmental Control of Triplet Emission in Donor–Bridge–Acceptor Organometallics.
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- Advanced Functional Materials, 2020, v. 30, n. 9, p. 1, doi. 10.1002/adfm.201908715
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Influence of Pendant Group on Mobility of Organic Thin Film Transistor in Correlation with Reorganization Energy of Molecules.
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- Advanced Functional Materials, 2019, v. 29, n. 8, p. N.PAG, doi. 10.1002/adfm.201805878
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Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 475, doi. 10.1007/s10822-014-9711-9
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Biphenyl Diimide Based Novel Blue Emitters with Aggregation‐Induced Blue‐Shifted Emission Characteristics.
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- ChemPhotoChem, 2020, v. 4, n. 1, p. 59, doi. 10.1002/cptc.201900202
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In Silico Investigation of the Aggregation‐Caused Quenching: the "Tolane‐Based Molecule" Case.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 794, doi. 10.1002/cptc.201900117
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A butterfly-shaped acceptor with rigid skeleton and unique assembly enables both efficient organic photovoltaics and high-speed organic photodetectors.
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- National Science Review, 2025, v. 12, n. 1, p. 1, doi. 10.1093/nsr/nwae409
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Role of Electronic and Steric Effects on Ruthenium Catalysts with Bulky NHC Ligands and Relationship with the Z-Selectivity in Olefin Metathesis.
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- Catalysts (2073-4344), 2023, v. 13, n. 9, p. 1305, doi. 10.3390/catal13091305
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The effect of the introduction of internal acceptor and the variation of π-spacer groups in carbazole-based organic dyes on the photovoltaic performance of dye-sensitized solar cells: a DFT study.
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- Research on Chemical Intermediates, 2024, v. 50, n. 12, p. 5977, doi. 10.1007/s11164-024-05432-0
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A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-38078-4
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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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Marcus Cross-Relationship Probed by Time-Resolved CIDNP.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 18, p. 13860, doi. 10.3390/ijms241813860
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Semiclassical Theory of Multistage Nonequilibrium Electron Transfer in Macromolecular Compounds in Polar Media with Several Relaxation Timescales.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 24, p. 15793, doi. 10.3390/ijms232415793
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Metformin-based copper(II) complexes: synthesis, structural characterization and mimicking activity of catechol oxidase and phenoxazinone synthase.
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- Journal of Materials Science, 2020, v. 55, n. 15, p. 6457, doi. 10.1007/s10853-019-04165-5
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Photoinduced Electron Transfer in Organic Solar Cells.
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- Chemical Record, 2016, v. 16, n. 2, p. 734, doi. 10.1002/tcr.201500244
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On an inequality of Marcus.
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- Mathematical Notes, 2015, v. 97, n. 3/4, p. 644, doi. 10.1134/S0001434615030360
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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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Electron Transfer Rates in Solution: Toward a Predictive First Principle Approach.
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- Chemistry (2624-8549), 2023, v. 5, n. 1, p. 97, doi. 10.3390/chemistry5010008
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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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Unexpected Reorganization Effects of Cold-Crystallized Polylactide Stereocomplex.
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- Journal of Macromolecular Science: Physics, 2014, v. 53, n. 1, p. 162, doi. 10.1080/00222348.2013.808539
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Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-30308-5
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Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-29621-w
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Structural, Electronic, and Thermochemical Preference for Multi‐PCET Reactivity of Ruthenium(II)‐Amine and Ruthenium(IV)‐Amido Complexes.
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- European Journal of Inorganic Chemistry, 2021, v. 2021, n. 39, p. 4066, doi. 10.1002/ejic.202100604
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Thermodynamic properties of some biphenyls.
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- Journal of Thermal Analysis & Calorimetry, 2018, v. 133, n. 2, p. 1167, doi. 10.1007/s10973-018-7112-3
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Role of edge nitrogen doping in nonradiative decay dynamics of graphene quantum dots: a Fermi's golden rule analysis.
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- Applied Nanoscience, 2021, v. 11, n. 12, p. 2837, doi. 10.1007/s13204-021-02239-y
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From Economic to Extrinsic Values of Sustainable Energy: Prestige, Neo-Rentierism, and Geopolitics of the Energy Transition in the Arabian Peninsula.
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- Energies (19961073), 2020, v. 13, n. 21, p. 5545, doi. 10.3390/en13215545
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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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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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Role of Near-IR Sensitive Asymmetric A–DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight.
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- Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 1, p. 103, doi. 10.1142/S2737416524500546
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Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications.
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- Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 8, p. 1073, doi. 10.1142/S2737416524500297
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Testing and Optimizing the Drude Polarizable Force Field for Blocked Amino Acids Based on High-Level Quantum-Mechanical Energy Surfaces.
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- Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 4, p. 405, doi. 10.1142/S2737416521420023
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Geometry, reactivity descriptors, light harvesting efficiency, molecular radii, diffusion coefficient, and oxidation potential of RE(I)(CO)<sub>3</sub>Cl(TPA-2, 2′-bipyridine) in DSSC application: DFT/TDDFT study.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01218-y
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Discovery of versatile bat‐shaped acceptor materials for high‐performance organic solar cells ‐ a DFT approach.
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- International Journal of Energy Research, 2022, v. 46, n. 10, p. 13393, doi. 10.1002/er.8049
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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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Paradoxical Activation in the Cerebellum During Language fMRI in Patients with Brain Tumors: Possible Explanations Based on Neurovascular Uncoupling and Functional Reorganization.
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- Cerebellum, 2018, v. 17, n. 3, p. 286, doi. 10.1007/s12311-017-0902-5
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Theoretical Study of Substitution Effects on Reorganization Energy in Indeno[1,2-b]fluorene-6,12-dione-Based Molecular Semiconductors.
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- Adiyaman University Journal of Science & Technology / Adıyaman Üniversitesi Fen Bilimleri Dergisi, 2024, v. 14, n. 2, p. 90, doi. 10.37094/adyujsci.1564147
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Comments on some chemical properties of diphenyl disulfide and its derivatives: II.Correlating the studies of reductive cleavage of disulfide bonds with the studies of anti‐human immunodeficiency virus activity with lowest unoccupied molecular orbital properties
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- Journal of the Chinese Chemical Society, 2020, v. 67, n. 11, p. 2149, doi. 10.1002/jccs.202000044
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Radiative and non-radiative exciton recombination rate constants in ZnSe clusters.
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- European Physical Journal B: Condensed Matter, 2019, v. 92, n. 12, p. 1, doi. 10.1140/epjb/e2019-100406-y
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Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties.
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- Research on Chemical Intermediates, 2021, v. 47, n. 2, p. 875, doi. 10.1007/s11164-020-04302-9
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