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RESEARCH PAPER · Molecules · 2022

Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)

Yu. N. Zhuravlev, Victor V. Atuchin∥⊥

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Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)OriginalCrystal growth, hirshfeld surfaces and quantum chemical investigations of 3-amino-1,2,4-triazolinium (1 +) hydrogen l-tartrate single crystal for nonlinear optical applications6Lead-Free Solid State Mechanochemical Synthesis of Cs 2 NaBi 1– x Fe x Cl 6 Double Perovskite: Reduces Band Gap and Enhances Optical Properties34Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles7Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles3Non-centrosymmetric ZnSO4·Zn(OH)2: synthesis, crystal structure, and its applications towards photocatalytic methylene blue degradation and solvent-free Knoevenagel condensation reaction1Synthesis, Anion Disordering and Electronic Structure of Rb2KWO3F3 Elpasolite0First-principle DFT-based study of novel K3SeI anti-perovskite for advanced photovoltaic and photocatalytic applications with SCAPS-1D solar cell modeling7Low-temperature thermochemical energy storage behavior of Zn-doped phosphogypsum-based calcium sulfate dihydrate: Correlating defect evolution with electronic structure1Ab-initio exploration to investigate the structural, mechanical, electronic, thermal and optical properties of new lead-free perovskites Rb2LiSbX6 (X = F, Cl, Br, I) for industrial applications1Valorization of Coconut Shell for The Sustainable Remediation of the Lead- and Zinc-Contaminated Soil: The Role of Pyrolysis Temperature and Biochar-Apatite Synergy1

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  1. Crystal growth, hirshfeld surfaces and quantum chemical investigations of 3-amino-1,2,4-triazolinium (1 +) hydrogen l-tartrate single crystal for nonlinear optical applications

    Journal of Materials Science Materials in Electronics · 2023-02-01

    Arivazhagan Logeswari, N. Prabavathi, Munusamy William Carry, Muthu Senthil Pandian, P. Ramasamy, P. Pounraj

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  2. Lead-Free Solid State Mechanochemical Synthesis of Cs 2 NaBi 1– x Fe x Cl 6 Double Perovskite: Reduces Band Gap and Enhances Optical Properties

    Inorganic Chemistry · 2023-03-15

    Rohini Udavant, Sachin R. Thawarkar, Sachin R. Rondiya, Ankita Shelke, Rahul Aher, Thalasseril Govindankuttykaimal Ajithkumar, Russell W. Cross, Nelson Yaw Dzade, Sandesh Jadkar

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  3. Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles

    Symmetry · 2023-07-28

    Yu. N. Zhuravlev, Victor V. Atuchin∥⊥

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  4. Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles

    Journal of Nonlinear Optical Physics & Materials · 2024-04-19

    Yu. N. Zhuravlev, Victor V. Atuchin∥⊥

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  5. Non-centrosymmetric ZnSO4·Zn(OH)2: synthesis, crystal structure, and its applications towards photocatalytic methylene blue degradation and solvent-free Knoevenagel condensation reaction

    Inorganic Chemistry Communications · 2025-08-08

    Sangita Das, S. Ali

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  6. Synthesis, Anion Disordering and Electronic Structure of Rb2KWO3F3 Elpasolite

    Crystals · 2025-12-26

    Victor Atuchin, Tatyana A. Gavrilova, L. I. Isaenko, Valery G. Kesler, Maxim S. Molokeev, Aleksandr S. Oreshonkov, Sergey Alexandrovich Zhurkov

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  7. First-principle DFT-based study of novel K3SeI anti-perovskite for advanced photovoltaic and photocatalytic applications with SCAPS-1D solar cell modeling

    Journal of Alloys and Compounds · 2026-02-24

    Md. Earshad Ali, Karim Kriaa, Md. Nobiul Islam, Chemseddine Maatki, Md. Shizer Rahman, Noureddine Elboughdiri, Md. Azizur Rahman

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  8. Low-temperature thermochemical energy storage behavior of Zn-doped phosphogypsum-based calcium sulfate dihydrate: Correlating defect evolution with electronic structure

    Chemical Engineering Journal · 2026-06-11

    Fei Mu, shuai Luo, Meng Fu, Yuanyuan Li, Xuyuan Tang, Yaoqi Huang, Xiaomin Cheng

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  9. Ab-initio exploration to investigate the structural, mechanical, electronic, thermal and optical properties of new lead-free perovskites Rb2LiSbX6 (X = F, Cl, Br, I) for industrial applications

    Optical and Quantum Electronics · 2026-06-22

    M Rafiqul Islam, Ahmad Irfan, Md. Atikur Rahman, Antor Saha, Mst. Asma Khatun, M Mahamat Ali

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  10. Valorization of Coconut Shell for The Sustainable Remediation of the Lead- and Zinc-Contaminated Soil: The Role of Pyrolysis Temperature and Biochar-Apatite Synergy

    International Journal of Environmental Research · 2026-06-25

    Truong Xuan Vuong, Viet Cao, The Chinh Pham, Thị Thảo Trương, Thi Tam Khieu, Thi Tu Anh Duong, The Anh Hoang, Thanh Phuong Phan, Quang Tung Vu, Thi Hong Huyen Chu, Thanh Hai Cao, Tuan Kien Vu

    Read original paper ↗ ·
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