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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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- 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
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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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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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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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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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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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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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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Population and Energy Transfer Dynamics in an Open Excitonic Quantum Battery.
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- Molecules, 2024, v. 29, n. 4, p. 889, doi. 10.3390/molecules29040889
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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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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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ELECTROCATALYTIC REDUCTION OF WATER CLUSTERS ON BINARY ALLOYS OF MOLYBDENUM WITH IRON SUBGROUP METALS IN AN ALKALINE MEDIUM.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2024, v. 15, n. 1, p. 35, doi. 10.15407/hftp15.01.035
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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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Study of Seebeck coefficient in organic materials under nonlinear temperature distributions.
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- Modern Physics Letters B, 2023, v. 37, n. 29, p. 1, doi. 10.1142/S0217984923501026
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Density Functional Theory Simulation of Optical and Photovoltaic Properties of DRTB-T Donor-Based Organic Solar Cells.
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- International Journal of Energy Research, 2023, p. 1, doi. 10.1155/2023/6696446
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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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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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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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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
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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降低非富勒烯有机太阳能电池能量损失的机制和策略.
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- Journal of Functional Polymers, 2023, v. 36, n. 4, p. 321, doi. 10.14133/j.cnki.1008-9357.20230222001
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Understanding H-aggregates crystallization induced emissive behavior: insights from theory.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-39605-5
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Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character.
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- Molecules, 2023, v. 28, n. 12, p. 4642, doi. 10.3390/molecules28124642
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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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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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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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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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Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host–Guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation.
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- Molecules, 2023, v. 28, n. 6, p. 2767, doi. 10.3390/molecules28062767
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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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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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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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Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study.
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- Advances in Materials Science & Engineering, 2023, p. 1, doi. 10.1155/2023/6588603
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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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Charge Transport in Organic Semiconducting Crystals Exhibiting TADF: Insight from Quantum Chemical Calculations.
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- Crystals (2073-4352), 2023, v. 13, n. 1, p. 55, doi. 10.3390/cryst13010055
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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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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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Tuning the Electronic and Charge Transport Properties of Schiff Base Compounds by Electron Donor and/or Acceptor Groups.
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- Materials (1996-1944), 2022, v. 15, n. 23, p. 8590, doi. 10.3390/ma15238590
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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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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
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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Blockchain-Based Hardware-in-the-Loop Simulation of a Decentralized Controller for Local Energy Communities.
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- Energies (19961073), 2022, v. 15, n. 20, p. 7623, doi. 10.3390/en15207623
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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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A DFT and TD-DFT study of charge transport and non-linear optical properties of N-(4- methoxybenzylidene)isonicotinohydrazone, 2,2'-bipyridine and their Fe<sup>2+</sup>, Ni<sup>2+</sup>, Cu<sup>2+</sup>, Pd<sup>2+</sup> and Pt<sup>2+</sup> complexes.
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- Journal of Chemical Sciences, 2022, v. 134, n. 3, p. 1, doi. 10.1007/s12039-022-02060-2
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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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- Article
Janet Macdonald.
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- Angewandte Chemie, 2022, v. 134, n. 33, p. 1, doi. 10.1002/ange.202208357
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- Article
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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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 Statistical Journey through the Topological Determinants of the β2 Adrenergic Receptor Dynamics.
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- Entropy, 2022, v. 24, n. 7, p. N.PAG, doi. 10.3390/e24070998
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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