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CO2 electroreduction on single atom catalysts: Role of the local coordination

Electrochimica acta, 2024-09, Vol.499, p.144714, Article 144714

2024

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1H, 1, 2, 3- Triazole Tethered imidazole-Isatin conjugates: Synthesis, DFT and optical properties

Journal of molecular structure, 2024-11, Vol.1316, p.138872, Article 138872

2024

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Modulation of magnetic properties of trilayer MoS2/ZnO/VS2 van der Waals heterostructure via strain engineering for spintronics application

Physics letters. A, 2024-10, Vol.522, p.129764, Article 129764

2024

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Tetrahedral W4cluster confined in graphene-like C2N enables electrocatalytic nitrogen reduction from theoretical perspective

Nanotechnology, 2022-06, Vol.33 (24)

2022

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First-principles Investigation on the Electrical and Structural Characteristics of VO2 (M) and VO2 (R)

Materials science forum, 2021-04, Vol.1027, p.64-68

2021

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The effect of structural modification of novel D-π-A-π-D molecules on their performance as donors in bulk heterojunction solar cells: Theoretical investigation

Computational and theoretical chemistry, 2024-02, Vol.1232, p.114467, Article 114467

2024

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First principles study for Ag-based core-shell nanoclusters with 3d-5d transition metal cores for the oxygen reduction reaction

Inorganica Chimica Acta, 2024-11, Vol.572, p.122301, Article 122301

2024

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The adsorption of CO and NO on (8,0) SWCNT decorated with transition metals: A DFT study as a possible gas sensor

Powder technology, 2024-04, Vol.438, p.119691, Article 119691

2024

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Adsorption of H2, O2, H2O, OH and H on monolayer MoS2

Journal of physics. Condensed matter, 2018-01, Vol.30 (3), p.035003-035003

2018

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Experimental and computational approach of zirconium and chitosan doped NiCo2O4 nanorods served as dye degrader and bactericidal action

International journal of biological macromolecules, 2024-06, Vol.272 (Pt 1), p.132810, Article 132810

2024

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DFT investigation of structural, elastic, electronic, thermodynamic and optical properties of KCuZ (Z= Te, Se) solar absorbers

Solid state communications, 2023-09, Vol.370, p.115219, Article 115219

2023

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Degradation of acetaminophen by activated peroxymonosulfate using Co(OH)2 hollow microsphere supported titanate nanotubes: Insights into sulfate radical production pathway through CoOH+ activation

Chemical engineering journal (Lausanne, Switzerland : 1996), 2021-02, Vol.406, p.126877, Article 126877

2021

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Virtual expedition into nature’s pharmacy: Unveiling promising anticancer compounds from Dendrophthoe falcata through in-silico exploration

Computational and theoretical chemistry, 2024-08, p.114795, Article 114795

2024

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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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The role of secondary donor in thiophene-based azo dyes for dye-sensitized solar cells and non-linear optics

Journal of photochemistry and photobiology. A, Chemistry., 2024-10, Vol.455, p.115770, Article 115770

2024

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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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In-Depth Understanding of the Morphology Effect of α-Fe 2 O 3 on Catalytic Ethane Destruction

ACS applied materials & interfaces, 2019-03, Vol.11 (12), p.11369-11383

2019

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Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis

Computational and theoretical chemistry, 2022-02, Vol.1208, p.113569, Article 113569

2022

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Tetrahedral W4 cluster confined in graphene-like C2N enables electrocatalytic nitrogen reduction from theoretical perspective

Nanotechnology, 2022-03, Vol.33 (24)

2022

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Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Journal of computational chemistry, 2020-05, Vol.41 (13), p.1242-1251

2020

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How La substitute doping affects the magnetic properties of the 2-14-1 magnets (Ce1-xLax)2Fe14B: Standard DFT and DFT + U studies

Materials science & engineering. B, Solid-state materials for advanced technology, 2024-05, Vol.303, p.117270, Article 117270

2024

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The (Ns)2(Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective

Physica. B, Condensed matter, 2022-10, Vol.643, p.414184, Article 414184

2022

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Transition metals doped Zr2CF2 as promising sensor and adsorbent for NH3

International journal of hydrogen energy, 2024-04, Vol.62, p.659-672

2024

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Synthesis of Bi2WO6 with gradient oxygen vacancies for highly photocatalytic NO oxidation and mechanism study

Chemical engineering journal (Lausanne, Switzerland : 1996), 2019-04, Vol.361, p.129-138

2019

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Two-dimensional transition metal borides as highly efficient N2 fixation catalysts

Applied surface science, 2021-01, Vol.536, p.147742, Article 147742

2021

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