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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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- Article
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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- Article
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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- Article
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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- Article
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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- Article
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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- Article
Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-99254-4
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- Article
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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- Article
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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- Article
Theoretical Studies on Novel Gridspiroarenes: Structures, Noncovalent Interactions and Reorganization Energies.
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- Chinese Journal of Chemistry, 2019, v. 37, n. 9, p. 915, doi. 10.1002/cjoc.201900229
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- Article
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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- Article
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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- Article
On destabilization of the Fenna-Matthews-Olson complex of Chlorobaculum tepidum.
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- Photosynthesis Research, 2014, v. 120, n. 3, p. 323, doi. 10.1007/s11120-014-9990-y
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- Article
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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- Article
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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- Article
The impact of functionalization of organic semiconductors by electron donating groups on the reorganization energy.
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- European Physical Journal D (EPJ D), 2019, v. 73, n. 6, p. N.PAG, doi. 10.1140/epjd/e2019-100020-1
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- Article
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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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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- Article
Effects of the Chalcogenide Identity in N‐Aryl Phenochalcogenazine Photoredox Catalysts.
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- ChemCatChem, 2022, v. 14, n. 17, p. 1, doi. 10.1002/cctc.202200485
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Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology.
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- Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06120-x
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- Article
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06159-w
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- Article
Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05978-1
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- Article
Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05977-2
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- Article
Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05976-3
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- Article
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05966-5
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- Article
Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05848-w
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- Article
An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05799-8
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- Article
Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory.
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- Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05475-x
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- Article
High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05435-x
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- Article
Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05347-w
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- Article
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers.
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- Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05329-y
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- Article
Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells.
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- Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05000-y
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- Article
Design of sensitizer with suitable frontier molecular orbital via substitution on starburst triphenylamine derivative.
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- Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04784-3
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- Article
Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4324-9
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- Article
Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4198-x
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- Article
Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4179-0
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- Article
Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3963-1
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- Article
The use of calculated reorganization energies in experimental electrochemical kinetics.
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- Journal of Solid State Electrochemistry, 2013, v. 17, n. 12, p. 3027, doi. 10.1007/s10008-013-2163-7
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- Article
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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- Article
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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- Article
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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- Article
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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- Article
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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- Article
Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40716-w
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- Article
Understanding the effect of terminal electron-deficient group on the performance of small molecule acceptor in organic solar cells.
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- Journal of Ultra Chemistry (Chemistry, Chemical Sciences Chemical Engineering), 2019, v. 15, n. 6, p. 54
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- Article
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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- Article
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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- Article
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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- Article
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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- Article
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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- Article