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HCF4−n(SO3)n (n=1–4): Designing new series of organic superacids.
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- Modern Physics Letters B, 2024, v. 38, n. 21, p. 1, doi. 10.1142/S021798492342006X
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- Article
Structural characterization and evaluation of antimicrobial and cytotoxic activity of six plant phenolic acids.
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- PLoS ONE, 2024, v. 19, n. 6, p. 1, doi. 10.1371/journal.pone.0299372
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- Article
Precision assessment of carrier concentration in semiconductors with negative electron affinity.
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- Journal of Materials Science: Materials in Electronics, 2024, v. 35, n. 17, p. 1, doi. 10.1007/s10854-024-12771-6
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- Article
Defect Engineering in Transition Metal Dichalcogenide-Based Gas Sensors.
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- Chemosensors, 2024, v. 12, n. 6, p. 85, doi. 10.3390/chemosensors12060085
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- Article
The Influence of Oxidized Imino-Allantoin in the Presence of OXO G on Double Helix Charge Transfer: A Theoretical Approach.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 11, p. 5962, doi. 10.3390/ijms25115962
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- Article
Polydimethylsiloxane modified with yeast cells for wearable triboelectric nanogenerator with enhanced energy conversion performance.
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- Journal of Materials Science, 2024, v. 59, n. 20, p. 8973, doi. 10.1007/s10853-024-09737-8
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- Article
Interfacial Engineering Using Covalent Organic Frameworks in Polymer Composites for High‐Temperature Electrostatic Energy Storage.
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- Advanced Functional Materials, 2024, v. 34, n. 21, p. 1, doi. 10.1002/adfm.202314910
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- Article
Superalkalis with Hydrogen as Central Electronegative Atom and their Possible Applications: Ab Initio and DFT Study.
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- Chemistry - A European Journal, 2024, v. 30, n. 28, p. 1, doi. 10.1002/chem.202304223
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- Article
Strong Acceptors Based on Derivatives of Benzothiadiazoloimidazole.
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- Molecules, 2024, v. 29, n. 10, p. 2262, doi. 10.3390/molecules29102262
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- Article
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05912-5
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- Article
Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05951-y
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- Article
Computational investigations of different iron oxide–coronene nanoclusters: a DFT study.
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- Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 5, p. 829, doi. 10.1515/zpch-2022-0112
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- Article
The Catalysis Mechanism of E. coli Nitroreductase A, a Candidate for Gene-Directed Prodrug Therapy: Potentiometric and Substrate Specificity Studies.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 8, p. 4413, doi. 10.3390/ijms25084413
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- Article
Organic Molecules Mimic Alkali Metals Enabling Spontaneous Harpoon Reactions with Halogens.
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- Chemistry - A European Journal, 2024, v. 30, n. 20, p. 1, doi. 10.1002/chem.202400038
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- Article
Converting Conventional Host to TADF Sensitizer and Hot‐Exciton Emitter in Donor‐Adamantane‐Acceptor Triads for Blue OLEDs: A Computational Study.
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- ChemPhotoChem, 2024, v. 8, n. 4, p. 1, doi. 10.1002/cptc.202300211
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- Article
Editorial 76.
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- 2024
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- Editorial
Relating screening to atomic properties and electronegativity in the Slater atom.
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- Foundations of Chemistry, 2024, v. 26, n. 1, p. 89, doi. 10.1007/s10698-023-09492-9
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- Article
Electrical and optical performances investigation of planar solar blind photodetector based on IZTO/Ga<sub>2</sub>O<sub>3</sub> Schottky diode via TCAD simulation.
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- Optical & Quantum Electronics, 2024, v. 56, n. 4, p. 1, doi. 10.1007/s11082-023-06231-4
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- Article
Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03111-2
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- Article
pKa as a Predictive Descriptor for Electrochemical Anion Adsorption.
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- Angewandte Chemie, 2024, v. 136, n. 13, p. 1, doi. 10.1002/ange.202313580
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- Article
Graphisches Inhaltsverzeichnis: Angew. Chem. 13/2024.
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- Angewandte Chemie, 2024, v. 136, n. 13, p. 1, doi. 10.1002/ange.202481311
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- Article
Design of voltage stabilizers for high breakdown strength materials.
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- Journal of Applied Polymer Science, 2024, v. 141, n. 11, p. 1, doi. 10.1002/app.55082
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- Article
[1]Ferrocenophane Bridged by a 9-Silafluorenylidene Moiety.
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- Inorganics, 2024, v. 12, n. 3, p. 66, doi. 10.3390/inorganics12030066
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- Article
Defect Engineering Adjusting Graphdiyne/Mn<sub>0.3</sub>Cd<sub>0.7</sub>S S‐Scheme Heterojunction Interface Charge Arrangement for Efficient Photocatalytic Hydrogen Evolution.
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- Solar RRL, 2024, v. 8, n. 4, p. 1, doi. 10.1002/solr.202300916
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- Article
Solution‐Doped Donor–Acceptor Copolymers Based on Diketopyrrolopyrrole and 3, 3′‐Bis (2‐(2‐(2‐Methoxyethoxy) Ethoxy) ethoxy)‐2, 2′‐Bithiophene Exhibiting Outstanding Thermoelectric Power Factors with p‐Dopants
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- Advanced Functional Materials, 2024, v. 34, n. 7, p. 1, doi. 10.1002/adfm.202309646
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- Article
Density Functional Theory Studies on the Chemical Reactivity of Allyl Mercaptan and Its Derivatives.
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- Molecules, 2024, v. 29, n. 3, p. 668, doi. 10.3390/molecules29030668
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- Article
COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems.
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- Scientific Data, 2024, v. 11, n. 1, p. 1, doi. 10.1038/s41597-024-02927-8
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- Article
Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study.
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- Molecules, 2024, v. 29, n. 2, p. 349, doi. 10.3390/molecules29020349
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- Article
Cu<sub>2</sub>SrSnS<sub>4</sub> absorber based efficient heterostructure single junction solar cell: a hybrid-DFT and macroscopic simulation studies.
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- Applied Physics A: Materials Science & Processing, 2024, v. 130, n. 1, p. 1, doi. 10.1007/s00339-023-07184-x
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- Article
Design and Investigation of Superatoms for Redox Applications: First-Principles Studies.
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- Micromachines, 2024, v. 15, n. 1, p. 78, doi. 10.3390/mi15010078
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- Article
TThe study on QSAR and relations between molecular descriptors of 5, 8- quinolinequinone derivatives.
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- Gazi University Journal of Science, 2023, v. 36, n. 4, p. 1795, doi. 10.35378/gujs.1051216
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- Article
Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach.
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- Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 983, doi. 10.1142/S2737416523420061
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- Article
Electronic structure and molecular properties of nitisinone and mesotrione in water.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05780-5
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- Article
Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05779-y
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- Article
A THEORETICAL APPROACH TO THE ASSESSMENT OF PROTONATION ON INHIBITION EFFICIENCY OF AN EXPIRED DRUG.
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- Mugla Journal of Science & Technology, 2023, v. 45, n. 9, p. 64, doi. 10.22531/muglajsci.1335396
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- Article
A new look at imines and their mixture with PC<sub>71</sub>BM for organic, flexible photovoltaics.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-38978-x
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- Article
Comprehensive analysis of heterojunction compatibility of various perovskite solar cells with promising charge transport materials.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-46482-5
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- Article
A Quantum Chemical Study of the Electrochemical Properties of a Series of Methanofullerenes.
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- Chemistry & Technology of Fuels & Oils, 2023, v. 59, n. 5, p. 963, doi. 10.1007/s10553-023-01605-6
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- Article
Surface‐Mediated Charge Transfer of Photogenerated Carriers in Diamond.
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- Small Methods, 2023, v. 7, n. 11, p. 1, doi. 10.1002/smtd.202300423
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- Article
SCAPS study on the effect of various hole transport layer on highly efficient 31.86% eco-friendly CZTS based solar cell.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-44845-6
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- Article
Atomistic Structural Engineering of Conjugated Microporous Polymers Promotes Photocatalytic Biomass Valorization.
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- Advanced Functional Materials, 2023, v. 33, n. 42, p. 1, doi. 10.1002/adfm.202304604
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- Article
Thiourea Derivative Metal Complexes: Spectroscopic, Anti-Microbial Evaluation, ADMET, Toxicity, and Molecular Docking Studies.
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- Inorganics, 2023, v. 11, n. 10, p. 390, doi. 10.3390/inorganics11100390
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- Article
The Structures and Bonding of Bismuth-Doped Boron Clusters: BiB 4 − and BiB 5 −.
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- Inorganics, 2023, v. 11, n. 10, p. 405, doi. 10.3390/inorganics11100405
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- Article
Theoretical understanding of mechanochemical (ball-milling) synthesis of thioethers: a CDFT approach.
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- Journal of Mathematical Chemistry, 2023, v. 61, n. 9, p. 1825, doi. 10.1007/s10910-023-01492-6
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- Article
Tuning the Photophysical Properties of Acceptor–Donor–Acceptor Di-2-(2-oxindolin-3-ylidene) Malononitrile Materials via Extended π–Conjugation: A Joint Experimental and Theoretical Study.
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- Materials (1996-1944), 2023, v. 16, n. 19, p. 6410, doi. 10.3390/ma16196410
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- Article
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03050-4
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- Article
Recent Advances in Functionalized Fullerenes in Perovskite Solar Cells<sup>†</sup>.
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- Chinese Journal of Chemistry, 2023, v. 41, n. 18, p. 2337, doi. 10.1002/cjoc.202300105
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- Article
Intrinsic Photoconductivity Spectral Dependence as a Tool for Prediction of Open-Circuit Voltage in Organic Solar Cells.
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- Energies (19961073), 2023, v. 16, n. 18, p. 6728, doi. 10.3390/en16186728
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- Article
Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H 2 S∙∙∙SO 2.
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- Molecules, 2023, v. 28, n. 18, p. 6656, doi. 10.3390/molecules28186656
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- Article
About Perfluoropolyhedranes, Their Electron‐Accepting Ability and Questionable Supramolecular Hosting Capacity.
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- Angewandte Chemie, 2023, v. 135, n. 37, p. 1, doi. 10.1002/ange.202302942
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- Article