Papers citing Metastable materials discovery in the age of large-scale computation
Free energy predictions for crystal stability and synthesisability
Digital Discovery · 2022
Kasper Tolborg, Johan Klarbring, Alex M. Ganose, Aron Walsh
Read original paper ↗ ·The electrostatic levitation system for active suspension control of test sample in horizontal and vertical axes
Sensors and Actuators A Physical · 2022
Biao Xiang, Chaoyue Wang
Read original paper ↗ ·Colloidal Bismuth Chalcohalide Nanocrystals
Angewandte Chemie International Edition · 2022
Danila Quarta, Stefano Toso, Roberto Giannuzzi, Rocco Caliandro, Anna Moliterni, Gabriele Saleh, Agostina Lina Capodilupo, Doriana Debellis, Mirko Prato, Concetta Nobile, Vincenzo Maiorano, Ivan Infante, Giuseppe Gigli, Cinzia Giannini, Liberato Manna, Carlo Giansante
Read original paper ↗ ·Colloidal Bismuth Chalcohalide Nanocrystals
Angewandte Chemie · 2022
Danila Quarta, Stefano Toso, Roberto Giannuzzi, Rocco Caliandro, Anna Moliterni, Gabriele Saleh, Agostina Lina Capodilupo, Doriana Debellis, Mirko Prato, Concetta Nobile, Vincenzo Maiorano, Ivan Infante, Giuseppe Gigli, Cinzia Giannini, Liberato Manna, Carlo Giansante
Read original paper ↗ ·Femtosecond X-ray Laser Reveals Intact Sea–Island Structures of Metastable Solid-State Electrolytes for Batteries
Nano Letters · 2022
Akihiro Suzuki, Hiromochi Tanaka, Hisao Yamashige, Yuki Orikasa, Yoshiya Niida, Takashi Kimura, Kensuke Tono, Makina Yabashi, Tetsuya Ishikawa, Yoshitaka Bessho, Yasumasa Joti, Yoshinori Nishino
Read original paper ↗ ·Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc-X (X = Rh, Pd, Ir, Pt) Systems
Crystal Growth & Design · 2022
Roman A. Eremin, Innokentiy S. Humonen, Pavel N. Zolotarev, Inna V. Medrish, Leonid E. Zhukov, Semen Budennyy
Read original paper ↗ ·Investigation of the Pb–Fe–Se Ternary System and the Synthesis of a Ternary Pb1–xFexSe Phase
Chemistry of Materials · 2022
Fischer G. Harvel, Mellie Lemon, Renae N. Gannon, Dylan Bardgett, Marina Humphrey, David C. Johnson
Read original paper ↗ ·Revealing Hidden Patterns through Chemical Intuition and Interpretable Machine Learning: A Case Study of Binary Rare-Earth Intermetallics RX
Chemistry of Materials · 2023
Volodymyr Gvozdetskyi, Balaranjan Selvaratnam, Anton O. Oliynyk, Arthur Mar
Read original paper ↗ ·Adaptive Exploration and Optimization of Materials Crystal Structures
INFORMS Journal on Data Science · 2023
A. Krishna, Tran Doan Huan, Chaofan Huang, Rampi Ramprasad, V. Roshan Joseph
Read original paper ↗ ·Polymorphism of group-IV carbides: Structures, (meta)stability, electronic, and transport properties
Physical Review Materials · 2023
Matthew Jankousky, Emily M. Garrity, Vladan Stevanović
Read original paper ↗ ·Simulating high-entropy alloys at finite temperatures: An uncertainty-based approach
Physical Review Materials · 2023
Andrew C. Novick, Quan Nguyen, Roman Garnett, Eric S. Toberer, Vladan Stevanović
Read original paper ↗ ·First-principles investigations of 2D materials: Challenges and best practices
Matter · 2023
Asha Yadav, Carlos Mera Acosta, Gustavo M. Dalpian, Oleksandr I. Malyi
Read original paper ↗ ·Search for ambient superconductivity in the Lu-N-H system
Nature Communications · 2023
Pedro P. Ferreira, Lewis J. Conway, Alessio Cucciari, Simone Di Cataldo, Federico Giannessi, Eva Kogler, Luiz T. F. Eleno, Chris J. Pickard, Christoph Heil, Lilia Boeri
Read original paper ↗ ·Mesoporous Metastable CuTe2 Semiconductor
Journal of the American Chemical Society · 2023
Aditya Ashok, Arya Vasanth, Tomota Nagaura, Caitlin J. Setter, Jack Kay Clegg, Alexander Fink, Mostafa Kamal Masud, Md. Shahriar A. Hossain, Takashi Hamada, Miharu Eguchi, Hoang‐Phuong Phan, Yusuke Yamauchi
Read original paper ↗ ·Over‐Stoichiometric Metastabilization of Cation‐Disordered Rock Salts
Advanced Materials · 2023
You Wang, Alexandra Outka, Wassie Mersha Takele, Maxim Avdeev, Sami Sainio, Rui Liu, Vanessa Kee, Wonu Choe, Basirat Raji‐Adefila, Dennis L. Nordlund, Shan Zhou, Wang Hay Kan, Terefe G. Habteyes, Dongchang Chen
Read original paper ↗ ·High-pressure polymorph of Co 3 P 2 O 8 : phase transition to an olivine-related structure
Dalton Transactions · 2024
Robin Turnbull, Josu Sánchez-Martín, Akun Liang, Daniel Díaz-Anichtchenko, Cătălin Popescu, K. Sandeep Rao, Srungarpu Nagabhusan Achary, Alfonso Muñoz, V. Panchal, Daniel Errandonea
Read original paper ↗ ·Probabilistic prediction of material stability: integrating convex hulls into active learning
Materials Horizons · 2024
Andrew C. Novick, Diana Cai, Quan Nguyen, Roman Garnett, Ryan Prescott Adams, Eric S. Toberer
Read original paper ↗ ·Crystal-Structure Matches in Solid-Solid Phase Transitions
Physical Review Letters · 2024
Fang-Cheng Wang, Qi-Jun Ye, Yucheng Zhu, Xin-Zheng Li
Read original paper ↗ ·Combining ab‐initio and machine learning techniques for theoretical simulations of hard nitrides at extreme conditions
Linköping studies in science and technology. Dissertations · 2024
Florian Bock
Read original paper ↗ ·Introduction of the Metastable‐Phase Materials
Venue not supplied by source · 2024
Qi Shao, Mingwang Shao
Read original paper ↗ ·Mechanochemically Enabled Metastable Niobium Tungsten Oxides
Journal of the American Chemical Society · 2024
Basirat Raji‐Adefila, You Wang, Yong Ling Ding, Maxim Avdeev, Alexandra Outka, Hailey Gonzales, Kory Engelstad, Sami Sainio, Dennis L. Nordlund, Wang Hay Kan, Shan Zhou, Dongchang Chen
Read original paper ↗ ·Lower-voltage electroluminescent device with metastable nanostructure for silicon photonics
Next Materials · 2024
Mohammad M. Afandi, Gyeongdo Baek, Jongsu Kim
Read original paper ↗ ·Prospective Chalcohalide Perovskites: Pursuing the Synthesis of CsBiSCl2 Nanocrystals
ChemRxiv · 2024
Danila Quarta, David Maria Tobaldi, Carlo Giansante
Read original paper ↗ ·A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning
Computational Materials Science · 2024
Arun Mannodi‐Kanakkithodi
Read original paper ↗ ·Discovery of Ternary Antimonides A–Al–Sb (A = Rb or Cs) with Desired Structural Motifs Guided by Machine Learning
Chemistry of Materials · 2024
Bryan Owens‐Baird, Volodymyr Gvozdetskyi, Arka Sarkar, Balaranjan Selvaratnam, Arthur Mar, Kirill A. Kovnir
Read original paper ↗ ·Structural Evolution of Millisecond Laser-Induced Metastable Crystalline GeTe
ACS Applied Electronic Materials · 2024
Jose Recatala‐Gomez, Yun Li, Nur Qalishah Adanan, Biplab Ghosh, Haiwen Dai, Yang Bai, Chenguang Zhang, Samuel A. Morris, Zhong‐Shan Jin, Wenhao Zhai, Tobias W. W. Maß, Pawan Kumar, Fengxia Wei, Maung Thway, Rafikul Ali Saha, Eduardo Solano, Martin Rosenthal, Maarten B. J. Roeffaers, Nigel M. Kirby, Izabela Miłogrodzka, Robert Edward Simpson, Kwan Wee Tan, Kedar Hippalgaonkar
Read original paper ↗ ·Prospective Chalcohalide Perovskites: Pursuing (and Failing) the Synthesis of CsBiSCl2 Nanocrystals
The Journal of Physical Chemistry Letters · 2024
Danila Quarta, David Maria Tobaldi, Carlo Giansante
Read original paper ↗ ·High-Throughput Screening of Li Solid-State Electrolytes with Bond Valence Methods and Machine Learning
Chemistry of Materials · 2024
Stephen Xie, Shreyas J. Honrao, John W. Lawson
Read original paper ↗ ·Strategic lattice manipulation in transition metal nitrides for improved solubility
Acta Materialia · 2024
Rebecca Janknecht, Nikola Koutná, Katharina Weiß, Eleni Ntemou, S. Kolozsvári, P.H. Mayrhofer, Rainer Hahn
Read original paper ↗ ·Al2B12C with High Ambipolar Mobility Driven by a Unique B–C Framework
Journal of the American Chemical Society · 2024
Shicong Ding, Sheng Wang, Yong Liu, Eva Zurek, Li Zhu, Guochun Yang
Read original paper ↗ ·The amorphous state as a frontier in computational materials design
Nature Reviews Materials · 2024
Yuanbin Liu, Ata Madanchi, Andy S. Anker, Lena Simine, Volker L. Deringer
Read original paper ↗ ·Rapid synthesis of metastable materials for electrocatalysis
Chemical Society Reviews · 2025
Qiao Chen, Zichao Xi, Ziyuan Xu, Minghui Ning, Huimin Yu, Yuanmiao Sun, Dawei Wang, Ali Sami Alnaser, Huanyu Jin, Hui–Ming Cheng
Read original paper ↗ ·Unlocking the potential of metastable-phase catalysts: advantages, stabilization, and applications
Chemical Society Reviews · 2025
Yutong Du, Chendi Zhao, Shuangxing Li, Tonghao Dai, Xudong Yang, Yuanle Zhu, Qi Shao
Read original paper ↗ ·Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC–TaN Alloys
Journal of the American Chemical Society · 2025
Andrew C. Novick, Quan Nguyen, Matthew Jankousky, M. Brooks Tellekamp, Eric S. Toberer, Vladan Stevanović
Read original paper ↗ ·Online Bayesian State Estimation for Real-Time Monitoring of Growth Kinetics in Thin Film Synthesis
Nano Letters · 2025
Sumner B. Harris, Ruth Y. López Fajardo, Alexander A. Puretzky, Kai Xiao, Feng Bao, Rama Krishnan Vasudevan
Read original paper ↗ ·How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?
National Science Review · 2025
Yilei Wu, Xiangyang Li, Rong Guo, Rui Xu, Ming‐Gang Ju, Jinlan Wang
Read original paper ↗ ·Interlayer‐Mediated Stabilization of Metastable P63cm ScFeO3 on Al2O3
Advanced Materials Interfaces · 2025
Marshall Blake Frye, Mengkun Tian, Eoin Moynihan, Ana M. Sánchez, Lauren Marie Garten
Read original paper ↗ ·Using GNN property predictors as molecule generators
Nature Communications · 2025
Félix Therrien, Edward Hartley Sargent, Oleksandr Voznyy
Read original paper ↗ ·Discovering Stable Amorphous Ceramics: From Computational Prediction to Thin‐Film Synthesis
Advanced Materials · 2025
Oleksandr V. Pshyk, Siarhei Zhuk, Jyotish Patidar, Alexander Wieczorek, Amit Siddharth Sharma, Johann Michler, Claudia Cancellieri, Vladan Stevanović, Sebastian Siol
Read original paper ↗ ·Artificial Intelligence for Materials Discovery, Development, and Optimization
ACS Nano · 2025
Benediktus Madika, Aditi Saha, Chaeyul Kang, Batzorig Buyantogtokh, Joshua Agar, Chris M. Wolverton, Peter W. Voorhees, P. B. Littlewood, Sergei V. Kalinin, Seungbum Hong
Read original paper ↗ ·High throughput and machine learning approaches for thermoelectric materials
MRS Bulletin · 2025
Eric S. Toberer, Andrew C. Novick, Elif Ertekin
Read original paper ↗ ·Predicting the synthesizability of inorganic crystals by bridging crystal graphs and phonon dynamics
Chinese Physics B · 2025
Mei Ma, Wei Ma, Le Gao, Zongguo Wang, Haibo Liu
Read original paper ↗ ·Classification and enumeration of solid-solid phase transition mechanisms
Physical review. B./Physical review. B · 2025
Fang-Cheng Wang, Qi-Jun Ye, Yucheng Zhu, Xin-Zheng Li
Read original paper ↗ ·AI-driven design of powder-based nanomaterials for smart textiles: from data intelligence to system integration
Advanced Powder Materials · 2025
Zihui Liang, Yun Deng, Zhicheng Shi, Xiaohong Liao, Huiyi Zong, Lizhi Ren, Xiangzhe Li, Xinyao Zeng, Peiying Hu, Wei Ke, Bing Wu, Kai Wang, Jin Wen Qian, Weilin Xu, Fengxiang Chen
Read original paper ↗ ·Synthesis of PtCo nanotwinned catalysts via laser ablation
Nano Research · 2025
Jin Shan Huang, Yu-Han Joseph Tsai, Shiqi Zheng, Ao Zhang, Sibo Wang, Heting Pu, Bosi Peng, Zeyan Liu, Ting-Jung Hsiao, Xiangfeng Duan, Bingbing Li, Yinmin Wang, Yu Huang
Read original paper ↗ ·Unlocking the optoelectronic potential of AGeX3 (A = Ca, Sr, Ba; X = S, Se): A sustainable alternative in chalcogenide perovskites
The Journal of Chemical Physics · 2025
Ayan Chakravorty, Surajit Adhikari, Priya Johari
Read original paper ↗ ·In situ observation of a transient intermediate state during metastable solidification of a Fe–Cr–Ni alloy
Acta Materialia · 2026
Sangho Jeon, J. Lee, Ivan G. Kaban, Douglas M. Matson
Read original paper ↗ ·Machine Learning Prediction of Crystal Structure Stability toward the Design of High-Entropy Oxides
Chinese Physics Letters · 2026
Qiancheng Zhou, C. Wang, Liyuan Wang, Zhouzhou Wang, Ming Qiu, Mingdong Dong, Ying Yu
Read original paper ↗ ·Stoichiometry-Driven Phase Diagram and Emergent Electronic/Magnetic Properties in Two-Dimensional Boron Phosphides
The Journal of Physical Chemistry C · 2026
Zhilin Zhao, Ke Xiong, Guòan Tai
Read original paper ↗ ·A Synthetic Perspective of Strategies for Accessing Metastable Polymorphs: Lessons Learned from Hafnium(IV) Oxide
ACS Materials Letters · 2026
S. Chakraborty, James Pérez-Vázquez, Guan-Wen Liu, Sarbajit Banerjee
Read original paper ↗ ·