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Investigation of sensing behavior of carbon nitride (C<sub>6</sub>N<sub>8</sub>) for detection of phosphine (PH<sub>3</sub>) and phosphorous trichloride (PCl<sub>3</sub>): A DFT approach.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 12, p. 1, doi. 10.1002/qua.27432
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- Article
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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- Article
Exploring hydrogen storage capabilities of boron nitride nanoring through density functional theory.
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- Energy Storage (2578-4862), 2024, v. 6, n. 1, p. 1, doi. 10.1002/est2.590
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- Article
Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses.
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- Optical & Quantum Electronics, 2024, v. 56, n. 2, p. 1, doi. 10.1007/s11082-023-05818-1
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- Article
A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency.
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- JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2023, v. 75, n. 12, p. 5893, doi. 10.1007/s11837-023-06186-7
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- Article
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight.
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- Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 965, doi. 10.1142/S273741652342005X
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- Article
Photophysical and biological aspects of α, β‐unsaturated ketones: Experimental and in silico approach.
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- Journal of Biochemical & Molecular Toxicology, 2023, v. 37, n. 10, p. 1, doi. 10.1002/jbt.23433
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- Article
Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes.
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- Molecules, 2023, v. 28, n. 17, p. 6283, doi. 10.3390/molecules28176283
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- Article
Mechanochemical Defluorinative Acylation of ortho‐Hydroxyarylenaminones by CF<sub>3</sub>‐Compounds: Synthesis of 3‐Acylchromones.
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- Advanced Synthesis & Catalysis, 2023, v. 365, n. 12, p. 2026, doi. 10.1002/adsc.202300260
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- Article
Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation.
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- Molecules, 2023, v. 28, n. 10, p. 4060, doi. 10.3390/molecules28104060
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- Article
Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes.
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- Crystals (2073-4352), 2023, v. 13, n. 5, p. 738, doi. 10.3390/cryst13050738
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- Article
Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials.
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- Materials (1996-1944), 2023, v. 16, n. 9, p. 3447, doi. 10.3390/ma16093447
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- Article
Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts.
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- Materials (1996-1944), 2023, v. 16, n. 7, p. 2792, doi. 10.3390/ma16072792
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- Article
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane.
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- International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27060
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- Article
Covalent Triazine Framework C 6 N 6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study.
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- Nanomaterials (2079-4991), 2023, v. 13, n. 6, p. 1121, doi. 10.3390/nano13061121
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- Article
Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study.
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- Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 2, p. 157, doi. 10.1142/S2737416523500096
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- Article
Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C 3 O[C(CN) 2 ] 2 M 3 (where M = Li, Na, and K) Clusters: A DFT Study.
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- Molecules, 2023, v. 28, n. 4, p. 1827, doi. 10.3390/molecules28041827
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- Article
Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer's Inhibitors.
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- Molecules, 2023, v. 28, n. 2, p. 559, doi. 10.3390/molecules28020559
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- Article
Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach.
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- Nanomaterials (2079-4991), 2023, v. 13, n. 2, p. 251, doi. 10.3390/nano13020251
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- Article
Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study.
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- Energy Technology, 2023, v. 11, n. 1, p. 1, doi. 10.1002/ente.202201164
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- Article
Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C 2 N Surface for Hydrogen Dissociation Reaction.
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- Nanomaterials (2079-4991), 2023, v. 13, n. 1, p. 29, doi. 10.3390/nano13010029
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- Article
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties.
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- Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05362-x
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- Article
Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior.
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- Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05364-9
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- Article
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05386-3
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- Article
Covalent Organic Framework (C 6 N 6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study.
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- Materials (1996-1944), 2022, v. 15, n. 21, p. 7425, doi. 10.3390/ma15217425
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- Article
Front Cover Picture: Mechanochemical Ni‐Catalysed Arylation of ortho‐Hydroxyarylenaminones: Synthesis of Isoflavones (Adv. Synth. Catal. 20/2022).
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- Advanced Synthesis & Catalysis, 2022, v. 364, n. 20, p. 3439, doi. 10.1002/adsc.202200956
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- Article
Mechanochemical Ni‐Catalysed Arylation of ortho‐Hydroxyarylenaminones: Synthesis of Isoflavones.
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- Advanced Synthesis & Catalysis, 2022, v. 364, n. 20, p. 3512, doi. 10.1002/adsc.202200645
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- Article
DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell.
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- Optical & Quantum Electronics, 2022, v. 54, n. 9, p. 1, doi. 10.1007/s11082-022-03932-0
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- Article
Enhancement of NLO properties of supersalt (Al(BH<sub>4</sub>)<sub>3</sub>)-doped graphene: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05141-8
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- Article
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05159-y
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- Article
Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications.
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- 2022
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- Correction Notice
Novel Star‐Shaped Benzotriindole‐Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High‐Performance Organic Solar Cells.
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- Energy Technology, 2022, v. 10, n. 3, p. 1, doi. 10.1002/ente.202100751
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- Article
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05062-6
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- Article
Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene.
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- Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05032-y
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- Article
Molecular docking, dynamics, and quantum chemical study of vanillylacetone and beta-hydroxy ketone derivatives against M<sup>pro</sup> of SARS-CoV-2.
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- South African Journal of Chemistry, 2022, v. 76, p. 79, doi. 10.17159/0379-4350/2022/v76a12
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- Article
Mechanochemical Transformation of CF<sub>3</sub> Group: Synthesis of Amides and Schiff Bases.
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- Advanced Synthesis & Catalysis, 2021, v. 363, n. 24, p. 5448, doi. 10.1002/adsc.202100538
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- Article
Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04860-8
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- Article
Designing of Inorganic Al<sub>12</sub>N<sub>12</sub> Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials.
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- Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 4, p. 359, doi. 10.1142/S2737416521500186
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- Article
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties.
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- Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04791-4
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- Article
Sensing of toxic Lewisite (L<sub>1</sub>, L<sub>2</sub>, and L<sub>3</sub>) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis.
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- Journal of Physical Organic Chemistry, 2021, v. 34, n. 5, p. 1, doi. 10.1002/poc.4181
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- Article
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04730-3
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- Article
Efficient Cu Decorated Inorganic B<sub>12</sub>P<sub>12</sub> Nanoclusters for Sensing Toxic COCl<sub>2</sub> Gas: A Detailed DFT Study.
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- Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 1, p. 85, doi. 10.1142/S273741652150006X
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- Article
Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia.
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- Polymers for Advanced Technologies, 2020, v. 31, n. 12, p. 3351, doi. 10.1002/pat.5058
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- Article
Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04590-3
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- Article
Enhancement in Photovoltaic Properties of N,N‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells.
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- ChemistrySelect, 2020, v. 5, n. 17, p. 5022, doi. 10.1002/slct.202000096
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- Article
Electronic structure of polythiophene gas sensors for chlorinated analytes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4287-x
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- Article
Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO<sub>2</sub>.
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- Journal of Chemistry, 2020, p. 1, doi. 10.1155/2020/2629596
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- Article
Benchmark approach to search of cost‐effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 4, p. N.PAG, doi. 10.1002/qua.26106
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- Article
Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4157-6
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- Article
Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4108-2
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- Article