Papers citing Accelerated data-driven materials science with the Materials Project
Charge accumulation and solvation in β -NiOOH: Surface chemistry of an OER catalyst from ML-aided simulations
The Journal of Chemical Physics · 2026
Andrea Silva, Detre Teschner, Travis E. Jones, Simone Piccinin
Read original paper ↗ ·Thermodynamics of proton insertion across the perovskite-brownmillerite transition in L a 0.5 S r 0.5 Co O 3 − δ
Physical Review Materials · 2026
Armand J. Lannerd, Nathan J. Szymanski, Christopher J. Bartel
Read original paper ↗ ·Machine learning interatomic potentials for NaPSO glasses: the critical role of training data
Solid State Sciences · 2026
Marco Bertani, Alfonso Pedone
Read original paper ↗ ·Accelerating the Discovery of High‐Conductivity Glass Electrolytes via Machine Learning
Advanced Energy Materials · 2026
Rasmus Christensen, Morten M. Smedskjær
Read original paper ↗ ·Advanced simulations from DFT to machine learning for solid-state hydrogen storage: fundamentals, progresses, challenges and perspectives
Progress in Materials Science · 2026
Shuling Chen, Mei Yang, Shaoyang Shen, Liuzhang Ouyang
Read original paper ↗ ·Itinerant Magnetism in Hydride-Synthesized CaCo 12 B 6
Inorganic Chemistry · 2026
Thomas A. Seymour-Cozzini, Volodymyr Gvozdetskyi, Z Zhang, Paul Oftedahl, Hayley P. Masching, William Howard Josul, Nawsher J. Parvez, John Q. Xiao, V. P. Antropov, Julia V. Zaikina
Read original paper ↗ ·Probing entropic control of stacking phase preference in layered oxide cathodes for sodium-ion batteries via machine-learning potentials
npj Computational Materials · 2026
Liang‐Ting Wu, Zhong-Lun Li, Shih-Ying Yen, Payam Kaghazchi, Jyh-Chiang Jiang
Read original paper ↗ ·A multimodal dataset of causal mechanisms in materials science literature
Scientific Data · 2026
Yinpeng Liu, Congrui Wang, Jiawei Liu, Xiang Dong Shi, Yong Huang, Qikai Cheng, Wei Lu
Read original paper ↗ ·Machine learning interatomic potentials for lithium battery electrolyte design
Bulletin of the Korean Chemical Society · 2026
Gunwook Nam, Junyoung Choi, K. I. Jang, Yousung Jung
Read original paper ↗ ·Performance assessment of AB2 alloys (A = Zr, Ti; B = Mn, Ni, Cr, V, Fe, Al) for hydrogen storage and separation in the presence of carbon dioxide
Journal of Alloys and Compounds · 2026
Véronique Charbonnier, Matthew David Witman, Keita Shinzato, Hyunjeong Kim, Jinseok Koh, Hyun Cho, Mark D. Allendorf, Kohta Asano, Eun Seon Cho, Kouji Sakaki, Vitalie Stavila
Read original paper ↗ ·Data-Efficient Design of High-Entropy Oxygen Carriers for Chemical Looping Using Active Learning
ACS Materials Au · 2026
Joakim Brorsson, Henrik Klein Moberg, Joel Hildingsson, Jonatan Gastaldi, Tobias Mattisson, Anders Hellman
Read original paper ↗ ·Benchmarking Foundation Potentials against Quantum Chemistry Methods for Predicting Molecular Redox Potentials
Precision Chemistry · 2026
Yicheng Chen, Lixue Cheng, Yan Jing, Peichen Zhong
Read original paper ↗ ·Alloying to tune the bandgap of the AM 2 Pn 2 Zintl compounds
Journal of Physics Energy · 2026
Andrew Pike, Zhenkun Yuan, Muhammad Rubaiat Hasan, Smitakshi Goswami, Krishanu Samanta, Miguel González, Jifeng Liu, Kirill A. Kovnir, Geoffroy Hautier
Read original paper ↗ ·Li + /H + Exchange in Solid-State Oxide Li-Ion Conductors
ACS Energy Letters · 2026
Zhuohan Li, Benjamin X. Lam, Shilong Wang, Gerbrand Ceder
Read original paper ↗ ·The dynamic frontier of artificial intelligence
Nature Materials · 2026
Read original paper ↗ ·Optical spectra prediction using three-body information
Applied Physics Letters · 2026
Malte Grunert, Max Großmann, Erich Runge
Read original paper ↗ ·Cobalt Binary Compounds for Advanced Interconnect Materials
Electronic Materials Letters · 2026
Gyungho Maeng, Yeonghun Lee
Read original paper ↗ ·Machine learning potential as a guide for eutectic in ultra-refractory multicomponent ceramics
The Journal of Chemical Physics · 2026
V.E. Valiulin, Andrey V. Mikheyenkov, N. M. Chtchelkatchev, Evgeny Alexandrovich Levashov
Read original paper ↗ ·Adding Another Syngony to the K–Cd–Sb System: Synthesis, Structure, and Properties of Cubic, Clathrate-Like K 3 Cd 12 Sb 10
Chemistry of Materials · 2026
Tori Cox, Volodymyr Gvozdetskyi, Nisaga Prathibhani Wanigasekara, Zhen Zhang, Genevieve Amobi, Kaden Osborn, Zeina Miari, Julia V. Zaikina
Read original paper ↗ ·Correcting oxygen-impurity artifacts in refractory alloys: A case study of the V-Zr system
Materials Science and Engineering A · 2026
Yu-ning Chiu, Shao-yu Yen, Wei-Chen Wu, Shih-kang Lin
Read original paper ↗ ·Expanding the search space of high entropy oxides and predicting synthesizability using machine learning interatomic potentials
Computational Materials Science · 2026
Oliver A. Dicks, Solveig Stubmo Aamlid, Alannah M. Hallas, Jörg Rottler
Read original paper ↗ ·Foundation models for atomistic simulation of chemistry and materials
Nature Reviews Chemistry · 2026
Eric Chung‐Yueh Yuan, Yunsheng Liu, Junmin Chen, Peichen Zhong, Sanjeev Raja, Tobias Kreiman, Santiago Vargas, Wenbin Xu, Martin Head‐Gordon, Chao Yang, Samuel M. Blau, Bingqing Cheng, Aditi S. Krishnapriyan, Teresa L. Head-Gordon
Read original paper ↗ ·Interpretable machine learning for intrinsic mechanical properties of γ′ phase in cobalt-based superalloys
Metals Advances · 2026
ZhaoJing Han, Pei-Kai Gu, Qing-lian Huang, Zeyu Chen, Bo-Yang Ren, Yu-Hui Li, Can Cui, Weiwei Xu, Xing-jun LIU
Read original paper ↗ ·Bilayer Electrodes to Enable Fast Charging and High Areal Capacity Na-Ion Batteries
Journal of The Electrochemical Society · 2026
Galen L.V. Brown, Stanislaw Piotr Zankowski, Patrick S. Grant
Read original paper ↗ ·Structural insights and predictive screening of ion transport in Li-rich alloys via neuroevolution potentials
npj Computational Materials · 2026
Di Jin, Shicong Ding, Hailong Qiu, Yuan Li, Xinyang Li, Guochun Yang
Read original paper ↗ ·Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials
ACS Photonics · 2026
A. Nyíri, Michael J. Waters, James M. Rondinelli
Read original paper ↗ ·Valence-tuned electron bridge enables high-yield multi-electron HMF oxidation over spinel catalysts
Nature Communications · 2026
Zhong‐Ting Hu, Gan He, Xiaohuan Tao, Jinshu Tian, Mingwu Tan, Ni Ouyang, Jun-Long Li, Mian Hu, Jie Xin Wang, Yihan Zhu, Dapeng Cao, Zhiyan Pan, Yong Wang, Xiaonian Li
Read original paper ↗ ·New insights into the early-stage formation and evolution of the external oxide scale on a low-alloy steel
Scripta Materialia · 2026
Lisong Zhu, Zhiyang Wang, Daiyan Zhao, Muyuan Zhou, Mitchell J. B. Nancarrow, Lachlan Andrew Smillie, Suk-Chun Moon, Hongqiang Liu, Cheng Ma, Jian Han, Zhengyi Jiang
Read original paper ↗ ·Data-driven prediction of solid state reaction pathways in the synthesis of ferrites
Journal of Solid State Chemistry · 2026
Zhicong Chen, Yingli Liu, Weian Zhao, Yang Xiao, Pengcheng Li, Jie Li, Pengjie Zhang
Read original paper ↗ ·Halide-based materials and interfacial chemistry for solid-state batteries: From fundamentals to applications
Future Batteries · 2026
LI Xiangrong, Kai XIE, LI Jiale, Tsz Wing Tang, Guan Sheng, Chi Zhang, Xue WANG, Jiyun Zhao
Read original paper ↗ ·Electrocatalysts Beyond Copper for CO 2 Reduction to Multicarbon Products From Systematic First Principle‐Based Screening
ChemCatChem · 2026
Georg Kastlunger
Read original paper ↗ ·AI for scientific discovery is a social problem
Patterns · 2026
Georgia Channing, Avijit Ghosh
Read original paper ↗ ·Modern machine learning in thin film device development
Chemical Physics Reviews · 2026
A. N. Dobrynin, Yury Khaydukov, Mark A. Gubbins
Read original paper ↗ ·Out-of-distribution machine learning for materials discovery: Challenges and opportunities
Chemical Physics Reviews · 2026
Miguel Tenorio, Md. Habibur Rahman, Arun Mannodi‐Kanakkithodi, James Chapman
Read original paper ↗ ·An integrated physics-guided machine learning approach for predicting asphalt concrete fracture parameters
Scientific Reports · 2026
Manzoor Elahi, Rawid Khan, Tufail Mabood, Muhammad Salman Khan, Awais Ahmed, Mahmood Ahmad, Zsolt Tóth
Read original paper ↗ ·Identification of ferroelectric HfZr O 2 from the distinct signature of O 1s spectra in polar and non-polar sublattices
Physical Review Materials · 2026
Marius Adrian Huşanu, Lucian Dragoş Filip, Cristina Chirilă, Dana Georgeta Popescu
Read original paper ↗ ·Data-Driven Topological Analysis of Polymorphic Crystal Structures
The Journal of Physical Chemistry C · 2026
Sourin Dey, Nicholas Miklaucic, Sadman Sadeed Omee, Rongzhi Dong, Lai Wei, Qinyang Li, Nihang Fu, Jianjun Hu
Read original paper ↗ ·Near infrared-driven hydrogen evolution via copper bismuth selenide/reduced graphene oxide hybrid for enhanced photo(electro)catalysis
Journal of Power Sources · 2026
Pavithra Rajaethirajlu, Nasrin Banu G, Karthikeyan Sekar, Masaya Matsuoka, Bernaurdshaw Neppolian
Read original paper ↗ ·Interfacial Atomic and Electronic Structures of LSM/YSZ Thin Films as Models for SOC Air Electrodes
ChemElectroChem · 2026
Hebatallah Ali, Patricia König, Xuan Quy Tran, Anton Kaus, Hanna Türk, Adnan Hammud, Zahra Gheisari, Vaibhav Vibhu, Роддатис Владимир Владимирович, Franz‐Philipp Schmidt, Raoul Blume, Patrick Zeller, Till Frömling, Felix Gunkel, Axel Knop‐Gericke, Karsten Reuter, Rüdiger‐A. Eichel, Christoph Scheurer, Thomas Lunkenbein
Read original paper ↗ ·Interpretable machine learning-assisted screening and prediction of NRR electrocatalyst based on the nonmetal coordinated single transition metal atom anchored on arsenene
Applied Surface Science · 2026
Jun He, Jinxin Sun, Tianliang Feng, Yuanyuan Hui, Xiuyun Zhang, Ziwei Xu
Read original paper ↗ ·Li–P–S Electrolyte Materials as a Benchmark for Machine-Learned Interatomic Potentials
Journal of Chemical Theory and Computation · 2026
Natascia L. Fragapane, Volker L. Deringer
Read original paper ↗ ·From Data to Discovery: Challenges and Solutions in AI-Driven Materials Science
Journal of the Physical Society of Japan · 2026
Hieu‐Chi Dam, Hiori Kino, Takashi Miyake
Read original paper ↗ ·Exploration of Structural, Thermodynamic, Magnetic, Mechanical, and Dynamical Properties of Martensite Fe3Pt Alloys: A Density Functional Theory Study
Applied Sciences · 2026
Ndanduleni Lesley Lethole, Emeka Harrison Onah
Read original paper ↗ ·Spin Alignment in Cr–W–Cr Motif Promotes N , N -Dimethylformamide Electrosynthesis from Dimethylamine Self-Coupling
Journal of the American Chemical Society · 2026
Xihua Wang, Yong Wang, Pengsong Li, Xiang‐Da Zhang, Congyang Wang, Mingfei Shao, Yuqing Hou, Ganwen Zhang, Huizhen Liu, Xinchen Kang, Qingli Qian, Lihong Jing, Qinggong Zhu, Buxing Han
Read original paper ↗ ·Strategic nanoparticle placement for remote enhancement of boiling heat transfer performance
iScience · 2026
Chengfa Cao, Cheng Peng, Jiang Wu, Jian Deng
Read original paper ↗ ·Comparative Study of Titanium Oxide Materials for Ultrafast Charging in Lithium-Ion Batteries
Batteries · 2026
Abderrahim Laggoune, Anil Kumar Madikere Raghunatha Reddy, Jeremy I. G. Dawkins, Thiago Matheus Guimarães Selva, Jitendrasingh Rajpurohit, Karim Zaghib
Read original paper ↗ ·Dynamic mechanical response of monolayer Ti3C2Tx MXene under high-velocity nanoprojectile impact
International Journal of Mechanical Sciences · 2026
Shenda Jiang, Shuai Guo, Xiaoliang Ma, Hongchi Zhang, Weilong Yin, Xiaodong He, Lin Yang
Read original paper ↗ ·Limitations of Cluster-Trained MLIPs for Liquid Density and Diffusivity
Journal of Chemical Theory and Computation · 2026
Viktor Svahn, Ioan-Bogdan Magdău, Samuel P. Niblett, Gábor Cśanyi, Kersti Hermansson, Jolla Kullgren
Read original paper ↗ ·Bridging electron microscopy and materials analysis with an autonomous agentic platform
Science Advances · 2026
Guangyao Chen, Wenhao Yuan, Fengqi You
Read original paper ↗ ·Dispersion-inclusive surface chemistry optimizer: An AI platform for high-precision surface science
Chinese Chemical Letters · 2026
Yiyan Zhu, Shunbo Jiang, Borui Feng, Yunfan Wang, Min Fang, Haoran Sun, Wei Liu
Read original paper ↗ ·