Results 121 to 130 of about 51,825 (244)

Limitations of Foundation Models in Energy Materials Simulations: A Case Study in Polyanion Sodium Cathode Materials

Advanced Intelligent Discovery, EarlyView.
Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen, Chiku Parida, Jonas Busk, Jin Hyun Chang, Arghya Bhowmik, Juan Maria Garcia Lastra   +5 more
wiley   +1 more source

Electronic and magnetic properties of defective and Fe-doped InS monolayers adjusted by hole doping as a second functionalization step: a first-principles study. [PDF]

RSC Adv
Tien NT, Son NT, Vu TT, Ponce-Pérez R, Guerrero-Sanchez J, Hoat DM.   +5 more
europepmc   +1 more source

A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons

Advanced Intelligent Discovery, EarlyView.
We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam, Ogheneyoma Aghoghovbia, Mohammed Al‐Fahdi, Lingyu Kong, Victor Fung, Ming Hu   +5 more
wiley   +1 more source

First-principles study of d⁰ magnetism in a SnI₂ monolayer induced by P and As impurities. [PDF]

RSC Adv
Tan PM, Son NT, Nguyen DK, Guerrero-Sanchez J, Hoat DM.   +4 more
europepmc   +1 more source

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

Advanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

Quasi-bound flat bands in the continuum. [PDF]

Nat Commun
Qin H, Zhang W, Chen S, Zhang H, Pan R, Li J, Shi L, Zi J, Zhang X.   +8 more
europepmc   +1 more source

Discovery of Novel Materials with Giant Dielectric Constants via First‐Principles Phonon Calculations and Machine Learning

Advanced Intelligent Discovery, EarlyView.
We discovered novel materials with giant dielectric constants by combining first‐principles phonon calculations and machine learning. Screening 525 perovskites identified six candidates. RbNbO3 was synthesized under pressure and showed ε ≈ 800–1000. This validates our framework as a powerful tool for high‐performance dielectric materials discovery.
Hiroki Moriwake, Kazuki Shitara, Rie Yokoi, Takeharu Kato, Isao Tanaka, Ayako Yamamoto, Kimitoshi Murase, Yosuke Hamasaiki, Yoshitaka Ehara, Mitsuru Itoh   +9 more
wiley   +1 more source

Transferable neural wavefunctions for solids. [PDF]

Nat Comput Sci
Gerard L, Scherbela M, Sutterud H, Foulkes WMC, Grohs P.   +4 more
europepmc   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Delayed Halide‐Rich Molecular Passivation of CsPbCl3 Perovskite Nanocrystals Enables Bright Violet Light‐Emitting Diodes

Angewandte Chemie, EarlyView.
POCl3 enables delayed dual passivation in CsPbCl3 nanocrystals by slowly releasing Cl‐containing and phosphonic species that heal halide vacancies and Pb‐related defects over time. This self‐healing boosts PLQY by >40‐fold, preserves efficient violet emission for over 2 months in air, and yields a record 409 cd m−2 luminance for CsPbCl3 violet LEDs ...
Nadesh Fiuza‐Maneiro, Junzhi Ye, Woo Hyeon Jeong, Rui Xu, Qingyu Wang, Dong Yoon Chung, Robert A. Taylor, Iago López‐Fernández, Bofeng Xue, Akshay Rao, Bo Ram Lee, Yunwei Zhang, Robert L. Z. Hoye, Sergio Gómez‐Graña, Lakshminarayana Polavarapu   +14 more
wiley   +2 more sources