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RESEARCH PAPER · Chemistry of Materials · 2024

FeSi4P4 and CoSi3P3: Hidden Gems of Ternary Tetrel Pnictides with Outstanding Nonlinear Optical Properties

Ernesto Soto, Shannon Lee, Andrew P. Porter, Gayatri Viswanathan, Georgiy Akopov, Nethmi W. Hewage, Kui Wu, Victor Trinquet, Guillaume Brunin, Geoffroy Hautier, Gian‐Marco Rignanese, Aaron J. Rossini, Kirill A. Kovnir

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FeSi4P4 and CoSi3P3: Hidden Gems of Ternary Tetrel Pnictides with Outstanding Nonlinear Optical PropertiesOriginalPb9Si8O22Cl6 and Pb3.07Ca1.93Si3O11: Two Ultraviolet Nonlinear Optical Materials Exhibit a Moderate Second Harmonic Generation Response1Interplay of 3d and 4f Magnetism in Chiral Y6FeSi2S14 and Tb6FeSi2S14 Chalcogenides3Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series6Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4– n SnS 4 Semiconductor Series8Developing a neural network machine learning interatomic potential for molecular dynamics simulations of La–Si–P systems4Defect-Engineered SiP Monolayer: A Promising Catalyst for Nitrogen Electroreduction0Cs X Si 15 P 21 ( X = Sn or Pb): Polar Noncentrosymmetric Si–P Frameworks Stabilized by Covalent X –P Bonding3High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification6High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification2From Serendipity to Exploration: Synthesis and Properties of PtSiSb0Salt Flux Synthetic Catholicon: A Universal Route to Refractory and High-Entropy Alloys and Intermetallics0

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  1. Pb9Si8O22Cl6 and Pb3.07Ca1.93Si3O11: Two Ultraviolet Nonlinear Optical Materials Exhibit a Moderate Second Harmonic Generation Response

    Inorganic Chemistry · 2025-01-04

    Meihui Chen, Wei Wei, Jiawei Zhao, Juanjuan Lu, Donghai An, Yanna Chen

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  2. Interplay of 3d and 4f Magnetism in Chiral Y6FeSi2S14 and Tb6FeSi2S14 Chalcogenides

    Chemistry of Materials · 2025-01-17

    Eranga H. Gamage, Nethmi W. Hewage, Ernesto Soto, Hafiz Zohaib Aslam, Jaeil Bai, Ahmad Mohammad Alsaad, Gayatri Viswanathan, Philip Yox, Vasile Ovidiu Garlea, Saeed Kamali, Stuart Calder, Yaroslav Mudryk, Vladimir Antropov, Renat F Sabirianov, Georgiy Akopov, Kirill A. Kovnir

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  3. Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

    Journal of the American Chemical Society · 2025-06-13

    Michael A. Viti, Zhi Li, Zhifu Liu, Chris M. Wolverton, Mercouri G. Kanatzidis

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  4. Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4– n SnS 4 Semiconductor Series

    Journal of the American Chemical Society · 2025-08-07

    Michael A. Viti, Zhi Li, Chris M. Wolverton, Mercouri G. Kanatzidis

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  5. Developing a neural network machine learning interatomic potential for molecular dynamics simulations of La–Si–P systems

    The Journal of Chemical Physics · 2025-08-25

    Ling Tang, Weiyi Xia, Gayatri Viswanathan, Ernesto Soto, Kirill A. Kovnir, Cai‐Zhuang Wang

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  6. Defect-Engineered SiP Monolayer: A Promising Catalyst for Nitrogen Electroreduction

    Springer proceedings in physics · 2026-01-01

    Usha Shukla, Kaushki Khanna

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  7. Cs X Si 15 P 21 ( X = Sn or Pb): Polar Noncentrosymmetric Si–P Frameworks Stabilized by Covalent X –P Bonding

    Chemistry of Materials · 2026-03-31

    Philip Yox, Victoria Kyveryga, Ernesto Soto, Jessica Warner, Gayatri Viswanathan, Eranga H. Gamage, Kui Wu, Bingbing Zhang, Victor Trinquet, Geoffroy Hautier, Gian‐Marco Rignanese, Kirill A. Kovnir

    Read original paper ↗ ·

  8. High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification

    Angewandte Chemie International Edition · 2026-04-24

    Yan Xiao, Zhaoxi Yu, Yumiao Niu, Yidan Chen, Lin Shen, Daqing Yang, Ying Wang, Bingbing Zhang

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  9. High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification

    Angewandte Chemie · 2026-04-24

    Yan Xiao, Zhaoxi Yu, Yumiao Niu, Yidan Chen, Lin Shen, Daqing Yang, Ying Wang, Bingbing Zhang

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  10. From Serendipity to Exploration: Synthesis and Properties of PtSiSb

    Inorganic Chemistry · 2026-05-06

    Ernesto Soto, Arka Sarkar, Seongyoung Kong, Gayatri Viswanathan, David R. Ramgren, Jessica Warner, Weiyi Xia, C Z Wang, Kirill A. Kovnir

    Read original paper ↗ ·

  11. Salt Flux Synthetic Catholicon: A Universal Route to Refractory and High-Entropy Alloys and Intermetallics

    Journal of the American Chemical Society · 2026-08-24

    Muhammad Azhan, Grant P. Lansing, Vivek Upadhyay, Richeal Oppong, David R. Ramgren, Genevieve Amobi, Sebastian Huerta-Romo Picazo, Gayatri Viswanathan, Yao Abusa, Mohd Anas, Wenyu Huang, Parashu Kharel, Kirill A. Kovnir

    Read original paper ↗ ·
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