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Few layer graphene/TiO2 anatase (101) composites for photocatalytic applications: Electronic and optical properties from DFT and electrostatic embedding

Applied surface science, 2024-10, Vol.669, Article 160383

2024

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Circularly Polarized Luminescence: A Review of Experimental and Theoretical Aspects

Chirality (New York, N.Y.), 2016-10, Vol.28 (10), p.696-707

2016

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Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study

International journal of quantum chemistry, 2024-01, Vol.124 (1), p.n/a

Sun, Hejing

2024

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The design of high performance photoanode of CQDs/TiO2/WO3 based on DFT alignment of lattice parameter and energy band, and charge distribution

Journal of colloid and interface science, 2021-10, Vol.600, p.828-837

2021

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First‐Principles Investigations of the Structural Phases of Low‐Spin State of BiCoO3

physica status solidi (b), 2024-08, Vol.261 (8), p.n/a

2024

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Ethynyl‐Tolyl Extended 2‐(2′‐Hydroxyphenyl)benzoxazole Dyes: Solution and Solid‐state Excited‐State Intramolecular Proton Transfer (ESIPT) Emitters

European journal of organic chemistry, 2019-02, Vol.2019 (5), p.1134-1144

2019

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Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation

Chemical physics letters, 2022-05, Vol.794, p.139490, Article 139490

2022

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Structure-activity relationships of ZrO2 crystalline phases in the catalytic transfer hydrogenation of methyl levulinate with ethanol

Journal of catalysis, 2023-12, Vol.428, p.115177, Article 115177

2023

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Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium-Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations

Advanced energy materials, 2015-08, Vol.5 (16), p.n/a

2015

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Enhanced energy transfer from diolefinic laser dyes to meso-tetrakis (4-sulfonatophenyl) porphyrin immobilized on silver nanoparticles: DFT, TD-DFT and spectroscopic studies

Journal of Saudi Chemical Society, 2022-07, Vol.26 (4), p.101491, Article 101491

2022

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Synthesis, photophysical, and theoretical studies on π‐conjugated copolymers based on benzothiadiazole and cyanopyridine acceptor moieties along with other π‐bridge units

Journal of physical organic chemistry, 2021-04, Vol.34 (4), p.n/a

2021

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Electronic and photophysical properties of selected organic boron‐containing molecules: Insight into effects of heteroatom substitution and aggregation

Journal of the Chinese Chemical Society (Taipei), 2023-03, Vol.70 (3), p.477-488

2023

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Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization

Journal of computational chemistry, 2023-05, Vol.44 (12), p.1199-1207

2023

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Synthesis, molecular structure analyses and DFT studies on new asymmetrical azines based Schiff bases

Journal of molecular structure, 2019-02, Vol.1177, p.69-77

2019

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Precipitates in aluminium alloys

Advances in physics: X, 2018-01, Vol.3 (1), p.790-813

2018

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BiVO4 Photoanodes Enhanced with Metal Phosphide Co‐Catalysts: Relevant Properties to Boost Photoanode Performance

Small (Weinheim an der Bergstrasse, Germany), 2024-02, Vol.20 (7), p.e2306757-n/a

2024

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Photoelectrocatalytic CO2 reduction with ternary nanocomposite of MXene (Ti3C2)-Cu2O-Fe3O4: Comprehensive utilization of electrolyte and light-wavelength

Chemical engineering journal (Lausanne, Switzerland : 1996), 2023-05, Vol.464, p.142716, Article 142716

2023

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Cooperative Organocatalysis: A Systematic Investigation of Covalently Linked Organophosphoric Acids for the Stereoselective Transfer Hydrogenation of Quinolines

European journal of organic chemistry, 2019-09, Vol.2019 (31-32), p.5190-5195

2019

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Two dinuclear copper (II) and nickel (II) complexes based on 4‐(diethylamino)salicylaldehyde: X‐ray structures, spectroscopic, electrochemical, antibacterial, Hirshfeld surfaces analyses, and time‐dependent density functional theory calculations

Applied organometallic chemistry, 2021-01, Vol.35 (1), p.n/a

2021

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3,6‐Divinyl‐N‐arylcarbazoles‐bridged diruthenium complexes bearing two Ru(CO)Cl(PiPr3)2 moieties: Polyelectrochromism and electronic coupling

Applied organometallic chemistry, 2024-07, Vol.38 (7), p.n/a

Abdel‐Rahman, Obadah S.

2024

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Recent progress in aging studies of a eutectic mixture of bis(2,2-dinitropropyl) acetal and formal nitroplasticizer

Polymer degradation and stability, 2023-12, Vol.218 (C), p.110565, Article 110565

2023

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Insight into structural description of novel 1,4-Diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione: synthesis, NMR, IR, Raman, X-ray, Hirshfeld surface, DFT and docking on breast cancer resistance protein

Journal of molecular structure, 2022-01, Vol.1248, p.131435, Article 131435

2022

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Eliminating Trap‐States and Functionalizing Vacancies in 2D Semiconductors by Electrochemistry

Small (Weinheim an der Bergstrasse, Germany), 2019-11, Vol.15 (47), p.e1901899-n/a

2019

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S K-edge XAS of CuII, CuI, and ZnII oxidized Dithiolene complexes: Covalent contributions to structure and the Jahn-Teller effect

Journal of inorganic biochemistry, 2022-05, Vol.230, p.111752-111752, Article 111752

2022

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In situ single crystal growth of tris(trimethylsilyl)phosphate, (Me3SiO)3PO

Zeitschrift für anorganische und allgemeine Chemie (1950), 2022-09, Vol.648 (18), p.n/a

2022

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