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RESEARCH PAPER · Journal of Chemical Information and Modeling · 2024

Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights

J.E. González, Rafael Besse, Matheus Paes Lima, Juarez L. F. Da Silva

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17 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory InsightsOriginalA first-principles study of organic Lewis bases for passivating tin-based perovskite solar cells5Elucidating Black α-CsPbI3 Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations9Unveiling Chirality Transfer between Chiral Centers and Metal Halides in Chiral Organic–Inorganic Hybrid Metal Halides25Comparative study of pre- and post-Cu modified calcium-based desulfurizers: Experimental and theoretical insights into adsorption vs. catalysis8Synergistic enhancement of SO2 removal via oxygen-containing functional groups and Cu-Fe bimetallic composite on carbon material surfaces: Experimental assessment and DFT analysis10Toward the Strongest Nonlinear Optical Response and Largest Birefringence in Solvent‐Free Organic–Inorganic Metal Halides by Hydrogen Bond Engineering39Crystallization of Low-Dimensional Lead-Free (R/S-MBA)2CuBr4 Chiral Perovskite Thin Films0Meticulous Design of Chiral Molecules in Efficient and Stable Perovskite Solar Cells8Theoretical and Experimental Insights into Transition Metal Single-Atom Adsorption Effects on Perovskite Surfaces3From first principles to machine learning: accelerating the design and discovery of hybrid organic–inorganic perovskites0Type-II band alignment and enhanced optical properties in InP/Bi 2 Se 3 van der Waals heterojunctions: a first-principles and FDTD study1Chirality Transfer in Metal Halide Semiconductors16Theoretical Exploration of the Physical-Chemical Properties of Divalent ( np 2 ) Cation Mixing in Double Cs 2 AgBiBr 6 Perovskite0A DFT study of transition metal (Ag, Ni) doped WS2 monolayer as promising sensing materials for SF6/N2 decomposition gases0Chiral Perovskites: Controlled Synthesis and Photonic Device Applications3Beyond point defects: a first-principles investigation of topological line defects in graphene as continuous catalytic highways for Li-S batteries0Research progress of molecular perovskite as a new platform for multicomponent energetic crystals0

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  1. A first-principles study of organic Lewis bases for passivating tin-based perovskite solar cells

    Physical Chemistry Chemical Physics · 2024-01-01

    Oscar J. Allen, Zhenzhen Wu, Jian Kang, Jack Jon Hinsch, Shiwei Yin, Yun Wang

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  2. Elucidating Black α-CsPbI3 Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations

    ACS Applied Materials & Interfaces · 2024-07-18

    José E. González, João G. Danelon, Juarez L. F. Da Silva, Matheus Paes Lima

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  3. Unveiling Chirality Transfer between Chiral Centers and Metal Halides in Chiral Organic–Inorganic Hybrid Metal Halides

    Inorganic Chemistry · 2024-09-24

    Xiang‐Bin Han, Wei Qiang Wang, Ming‐Liang Jin, Chang‐Qing Jing, Jing‐Meng Zhang, Chang‐Chun Fan

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  4. Comparative study of pre- and post-Cu modified calcium-based desulfurizers: Experimental and theoretical insights into adsorption vs. catalysis

    Journal of environmental chemical engineering · 2024-11-12

    Xiaodong Liao, Yulu Liu, Zongshe Liu, Qisong Liu, Wanglai Cen, Rui Fan, Long Li, Jing Shao, Yuxiao Shi

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  5. Synergistic enhancement of SO2 removal via oxygen-containing functional groups and Cu-Fe bimetallic composite on carbon material surfaces: Experimental assessment and DFT analysis

    Chemical Engineering Science · 2025-01-11

    Yulu Liu, Fan Jiang, Chenghua Xu, Huangmei Chen, Yong Xiang Zhao

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  6. Toward the Strongest Nonlinear Optical Response and Largest Birefringence in Solvent‐Free Organic–Inorganic Metal Halides by Hydrogen Bond Engineering

    Advanced Functional Materials · 2025-03-05

    Yong Wu, Yuchao Li, Yangkai Zhang, Bing Teng, Xingxing Jiang, Hu Chen, Shijia Sun, Lifeng Cao, Jinkang Ma, Kai Xu, Degang Xu, Zheshuai Lin, Degao Zhong

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  7. Crystallization of Low-Dimensional Lead-Free (R/S-MBA)2CuBr4 Chiral Perovskite Thin Films

    The Journal of Physical Chemistry Letters · 2025-07-18

    Twinkle George, Rupam Ghosh, Irin Mary Joseph, Subhadip Chowdhury, Sabyasachi Karmakar, Modasser Hossain, Pralay K. Santra

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  8. Meticulous Design of Chiral Molecules in Efficient and Stable Perovskite Solar Cells

    Advanced Functional Materials · 2025-08-19

    Qian Zhou, Jiangzhao Chen

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  9. Theoretical and Experimental Insights into Transition Metal Single-Atom Adsorption Effects on Perovskite Surfaces

    The Journal of Physical Chemistry C · 2025-10-25

    Israel C. Ribeiro, Andréia de Morais, Lucas G. Chagas, Jilian Nei de Freitas, Ramiro M. dos Santos, Matheus Paes Lima, Juarez L. F. Da Silva

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  10. From first principles to machine learning: accelerating the design and discovery of hybrid organic–inorganic perovskites

    Digital Discovery · 2026-01-01

    Yu Lim Kim, Tianle Yue, Ying Li

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  11. Type-II band alignment and enhanced optical properties in InP/Bi 2 Se 3 van der Waals heterojunctions: a first-principles and FDTD study

    Dalton Transactions · 2026-01-01

    Xinhao Xu, Xin Guo, Youchun Ma, Aida Bao, Yayou Wang, Jie Wang, Qianxi Jing, Yurou Li, Dongyu Yang, Yajun You, Yongpeng Zhao, Pengfei Shao

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  12. Chirality Transfer in Metal Halide Semiconductors

    ACS Energy Letters · 2026-01-12

    Marco Moroni, Camilla Ferrari, Andrea Dibenedetto, Luca Gregori, Edoardo Mosconi, Filippo De Angelis, Lorenzo Malavasi

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  13. Theoretical Exploration of the Physical-Chemical Properties of Divalent ( np 2 ) Cation Mixing in Double Cs 2 AgBiBr 6 Perovskite

    ACS Omega · 2026-03-11

    Iván Ornelas−Cruz, Ramiro M. dos Santos, Matheus Paes Lima, Juarez L. F. Da Silva

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  14. A DFT study of transition metal (Ag, Ni) doped WS2 monolayer as promising sensing materials for SF6/N2 decomposition gases

    Surface Science · 2026-04-07

    He Zhang, Mengzhen Wang, Xian Cheng, Shuo Chen, Yingnan Yang, Bo Yu, Weijia Qiu, Wen Zeng

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  15. Chiral Perovskites: Controlled Synthesis and Photonic Device Applications

    ACS Photonics · 2026-06-08

    Xiaochen Fang, Qing Huang, Ronggan Lu, Yang Tang, Youjun Lu, Biao Zheng, Dongdong Yan, Zhanhui Yuan, Rubén Ahijado‐Guzmán, Weixiang Ye

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  16. Beyond point defects: a first-principles investigation of topological line defects in graphene as continuous catalytic highways for Li-S batteries

    Energy Materials · 2026-07-13

    Yue Zhao, Huijuan Sun, Yifan Zhu, Jiaxing Tian, Mingyang Tang, Jiachun Sun, Hongye Zhang, Yuanyuan Pan, Yan Bing He, Qiang Li

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  17. Research progress of molecular perovskite as a new platform for multicomponent energetic crystals

    Energetic Materials Frontiers · 2026-09-01

    Feng Gu, Ji Jun Xiao

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