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Conference

Structural Stability Study of Nanocluster PD-based Catalyst.

Authors : Nugraha, Mawan¹ ; Supardianingsih²; Susiani²

Subjects: *STRUCTURAL stability; *CATALYSTS; *CHEMICAL reactions

Source: KnE Engineering. 3/7/2024, p353-360. 8p.

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Academic Journal

TDDFT Study on the ESIPT Properties of 2-(2′-Hydroxyphenyl)-Benzothiazole and Sensing Mechanism of a Derived Fluorescent Probe for Fluoride Ion.

Authors : Wang, Tingting¹ (AUTHOR) ; Lv, Meiheng^1,2 (AUTHOR) ; Zhang, Yuhang¹ (AUTHOR)

Subjects: *FLUORESCENT probes; *TIME-dependent density functional theory; *FRONTIER orbitals

Source: Molecules. Apr2024, Vol. 29 Issue 7, p1541. 12p.

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Academic Journal

Predicting Spin-Dependent Phonon Band Structures of HKUST-1 Using Density Functional Theory and Machine-Learned Interatomic Potentials.

Authors : Strasser N; Institute of Solid State Physics, NAWI Graz, Graz University of Technology, 8010 Graz, Austria.; Wieser S

Subjects: Metal-Organic Frameworks*; Density Functional Theory ; Phonons

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Mar 05; Vol. 25 (5). Date of Electronic Publication: 2024 Mar 05.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Photo Degradation of Solochrom Violet Dye by ZnO: Experimental and Theoretical Study.

Authors : Hamed, Ameera Hassan¹; Mahmmood, Zahraa A.¹; Hussein, Ennas Abdul¹

Subjects: *DYES & dyeing; *DENSITY functional theory; *ZINC oxide

Source: Baghdad Science Journal. 2024, Vol. 21 Issue 3, p1-9. 9p.

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Academic Journal

Investigating the Corrosion Inhibition Performance of Methyl 3H-2,3,5-triazole-1-formate for Mild Steel in Hydrochloric Acid Solution: Experimental and Theoretical Insights.

Authors : Resen, Ali M.¹; Jasim, Ayad N.²; Qasim, Heba S.¹

Subjects: *MILD steel; *CORROSION & anti-corrosives; *HYDROCHLORIC acid

Source: Progress in Color, Colorants & Coatings. May2024, Vol. 17 Issue 2, p185-205. 21p.

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Academic Journal

Revolutionizing Corrosion Defense: Unlocking the Power of Expired BCAA.

Authors : Mohamed, M. Taha¹; Nawi, S. A.¹; Mustafa, A. M.²

Subjects: *CORROSION & anti-corrosives; *MILD steel; *DENSITY functional theory

Source: Progress in Color, Colorants & Coatings. May2024, Vol. 17 Issue 2, p97-111. 15p.

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Academic Journal

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes.

Authors : Maranata, Gabriella Josephine¹ (AUTHOR) ; Megantara, Sandra^1,2 (AUTHOR); Hasanah, Aliya Nur^1,2 (AUTHOR)

Subjects: *MOLECULAR structure; *ENVIRONMENTAL monitoring; *DENSITY functional theory

Source: Molecules. Apr2024, Vol. 29 Issue 7, p1680. 38p.

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Academic Journal

Theoretical Evaluation of Fluorinated Resazurin Derivatives for In Vivo Applications.

Authors : Duque-Prata, Amílcar¹ (AUTHOR) ; Serpa, Carlos¹ (AUTHOR); Caridade, Pedro J. S. B.¹ (AUTHOR)

Subjects: *RESAZURIN; *DENSITY functional theory; *FLUORESCENCE spectroscopy

Source: Molecules. Apr2024, Vol. 29 Issue 7, p1507. 14p.

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Academic Journal

The Monitoring and Cell Imaging of Fe 3+ Using a Chromone-Based Fluorescence Probe.

Authors : Bian, Yongjun¹ (AUTHOR) ; Qu, Xingyu¹ (AUTHOR) ; Zhang, Fengying² (AUTHOR)

Subjects: *CELL imaging; *FLUORESCENCE; *RHODAMINES

Source: Molecules. Apr2024, Vol. 29 Issue 7, p1504. 9p.

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Academic Journal

Activation Mechanism of Fe 2+ in Pyrrhotite Flotation: Microflotation and DFT Calculations.

Authors : Song, Qiang¹ (AUTHOR) ; Tong, Xiong¹ (AUTHOR); Dai, Pulin¹ (AUTHOR)

Subjects: *PYRRHOTITE; *DENSITY functional theory; *COVALENT bonds

Source: Molecules. Apr2024, Vol. 29 Issue 7, p1490. 13p.

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