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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2017

Density functional theory calculations for the band gap and formation energy of Pr 4−x Ca x Si 12 O 3+x N 18−x ; a highly disordered compound with low symmetry and a large cell size

Sung Un Hong, Satendra Pal Singh, Myoungho Pyo, Woon Bae Park, Kee‐Sun Sohn

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42 direct citing works

Density functional theory calculations for the band gap and formation energy of Pr 4−x Ca x Si 12 O 3+x N 18−x ; a highly disordered compound with low symmetry and a large cell sizeOriginalDetermination of possible configurations for Li 0.5 CoO 2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)24Highly Efficient Blue Emission and Superior Thermal Stability of BaAl 12 O 19 :Eu 2+ Phosphors Based on Highly Symmetric Crystal Structure388New Insight for Luminescence Tuning Based on Interstitial sites Occupation of Eu2+ in Sr3Al2−xSixO5−xNxCl2 (x = 0–0.4)29Ab initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si 2 N 6 ] 10− or [Ge 2 N 6 ] 10− units3Multisite-Occupancy-Driven Intense Narrow-Band Blue Emission from Sr 5 SiO 4 Cl 6 :Eu 2+ Phosphor with Excellent Stability and Color Performance69Theoretical study about alkali metal adsorption on pristine and defective (8,0) SWCNT: Geometrical, magnetic and electronic changes17A Combined Experimental and First-Principle Calculation (DFT Study) for In Situ Polymer Inclusion Membrane-Assisted Growth of Metal-Organic Frameworks (MOFs)10Enhanced solar light driven hydrogen generation and environment remediation through Nd incorporated ZnIn2S434Dirty engineering data-driven inverse prediction machine learning model24Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations30Comparative analysis of machine learning approaches on the prediction of the electronic properties of perovskites: A case study of ABX3 and A2BB’X635A machine-learning-based alloy design platform that enables both forward and inverse predictions for thermo-mechanically controlled processed (TMCP) steel alloys46Synthesis, characterization and application of a novel polyazo dye as a universal acid–base indicator13Machine learning for compositional disorder: A comparison between different descriptors and machine learning frameworks15Exploring the structural stability and optical properties of rare-earth doped K3LuSi2O7 phosphor from first-principles calculations4Designing high thermally stable deep red phosphors based on low thermal expansion coefficients for optical applications16Alkali Metal‐Doped Fullerenes as Hydrogen Storage—A Quantum Chemical Investigation1Experimentally realizing α-Li3PS4-like lithium transport in a room-temperature-stable Li4.4MS4 framework through Pareto-guided computational discovery0

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  1. Determination of possible configurations for Li 0.5 CoO 2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)

    Physical Chemistry Chemical Physics · 2018-01-01

    Woo Gyu Han, Woon Bae Park, Satendra Pal Singh, Myoungho Pyo, Kee‐Sun Sohn

    Read original paper ↗ ·

  2. Highly Efficient Blue Emission and Superior Thermal Stability of BaAl 12 O 19 :Eu 2+ Phosphors Based on Highly Symmetric Crystal Structure

    Chemistry of Materials · 2018-03-15

    Yi Wei, Ling Cao, Lemin Lv, Guogang Li, Jiarui Hao, Junsong Gao, Chaochin Su, Chun Che Lin, Ho Seong Jang, Peipei Dang, Jun Lin

    Read original paper ↗ ·

  3. New Insight for Luminescence Tuning Based on Interstitial sites Occupation of Eu2+ in Sr3Al2−xSixO5−xNxCl2 (x = 0–0.4)

    Advanced Optical Materials · 2018-09-17

    Sisi Liang, Peipei Dang, Guogang Li, Yi Wei, Yi Wei, Hongzhou Lian, Jun Lin

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  4. Ab initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si 2 N 6 ] 10− or [Ge 2 N 6 ] 10− units

    Dalton Transactions · 2019-01-01

    Robin Niklaus, J. Minář, Philipp Jean Strobel, Peter J. Schmidt, Wolfgang Schnick

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  5. Multisite-Occupancy-Driven Intense Narrow-Band Blue Emission from Sr 5 SiO 4 Cl 6 :Eu 2+ Phosphor with Excellent Stability and Color Performance

    Inorganic Chemistry · 2020-01-16

    Somrita Dutta, Sudipta Som, Mohan Lal Meena, Rajneesh Chaurasiya, Teng‐Ming Chen

    Read original paper ↗ ·

  6. Theoretical study about alkali metal adsorption on pristine and defective (8,0) SWCNT: Geometrical, magnetic and electronic changes

    Applied Surface Science · 2020-02-14

    Francisco Gaztañaga, Mario G. Sandoval, C. Romina Luna, P. Jasen

    Read original paper ↗ ·

  7. A Combined Experimental and First-Principle Calculation (DFT Study) for In Situ Polymer Inclusion Membrane-Assisted Growth of Metal-Organic Frameworks (MOFs)

    International Journal of Polymer Science · 2020-06-05

    Reza Darvishi, Esmaeil Pakizeh

    Read original paper ↗ ·

  8. Enhanced solar light driven hydrogen generation and environment remediation through Nd incorporated ZnIn2S4

    Renewable Energy · 2020-09-30

    Ravichandran Janani, G. Sudha Priyanga, Santosh Behara, Ambrose Ashwin Melvin, A. R. Mahammed Shaheer, Tiju Thomas, Bernaurdshaw Neppolian, Shubra Singh

    Read original paper ↗ ·

  9. Dirty engineering data-driven inverse prediction machine learning model

    Scientific Reports · 2020-11-24

    Jin-Woong Lee, Woon Bae Park, Byung Do Lee, Seonghwan Kim, Nam Hoon Goo, Kee‐Sun Sohn

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  10. Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations

    Chemistry of Materials · 2021-01-12

    Byung Do Lee, Woon Bae Park, Jin-Woong Lee, Minseuk Kim, Myoungho Pyo, Kee‐Sun Sohn

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  11. Comparative analysis of machine learning approaches on the prediction of the electronic properties of perovskites: A case study of ABX3 and A2BB’X6

    Materials Today Communications · 2021-05-19

    Ericsson Tetteh Chenebuah, Michel Nganbe, Alain Tchagang

    Read original paper ↗ ·

  12. A machine-learning-based alloy design platform that enables both forward and inverse predictions for thermo-mechanically controlled processed (TMCP) steel alloys

    Scientific Reports · 2021-05-26

    Jin-Woong Lee, Chaewon Park, Byung Do Lee, Joonseo Park, Nam Hoon Goo, Kee‐Sun Sohn

    Read original paper ↗ ·

  13. Synthesis, characterization and application of a novel polyazo dye as a universal acid–base indicator

    RSC Advances · 2022-01-01

    Jannatul Naime, Muhammad Shamim Al Mamun, Mohamed Aly Saad Aly, Md. Maniruzzaman, Md. Mizanur Rahman Badal, Kaykobad Md. Rezaul Karim

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  14. Machine learning for compositional disorder: A comparison between different descriptors and machine learning frameworks

    Computational Materials Science · 2022-03-08

    Mostafa Yaghoobi, Mojtaba Alaei

    Read original paper ↗ ·

  15. Exploring the structural stability and optical properties of rare-earth doped K3LuSi2O7 phosphor from first-principles calculations

    Journal of Luminescence · 2022-08-17

    Jiajia Han, Yuanyuan Yang, Yanan Hu, Xiang Yi Huang, Yongjin Lin, Qinghao Han, Xingjun Liu, Cuiping Wang

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  16. Designing high thermally stable deep red phosphors based on low thermal expansion coefficients for optical applications

    Optics Letters · 2024-02-20

    Jianqiang Sun, Mochen Jia, Wei Lin Xu, Mingli Wang, Zhen Hui Sun

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  17. Alkali Metal‐Doped Fullerenes as Hydrogen Storage—A Quantum Chemical Investigation

    Macromolecular Symposia · 2024-10-01

    Anoop Kumar Pandey, Vijay Singh, Deen Dayal Dubey, Kamal Kumar Pandey, Mohd Avaish, Apoorva Dwivedi

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  18. Experimentally realizing α-Li3PS4-like lithium transport in a room-temperature-stable Li4.4MS4 framework through Pareto-guided computational discovery

    Journal of Materiomics · 2026-08-28

    Min Seuk Kim, So Yeon Choi, Kyunglim Pyo, Min Young Cho, Yujin Oh, Byung Do Lee, Min Seo Sim, Woon Bae Park, Kee‐Sun Sohn

    Read original paper ↗ ·
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