Results 241 to 250 of about 13,478,919 (312)

Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy

Advanced Science, EarlyView.
A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim, Hyeondeok Shin, Kyungju Nam, Seunghyo Noh, Donghwi Kim, Yousung Jung   +5 more
wiley   +1 more source

Antioxidant Metabolites from <i>Justicia gendarussa</i> Fractions based on UHPLC-Q-Orbitrap-HRMS Metabolomics and Density Functional Theory Approach. [PDF]

Trop Life Sci Res
Maulana F, Nurcholis W, Trivadila, Batubara I.   +3 more
europepmc   +1 more source

Combined experimental and DFT + <i>U</i> analysis of lattice distortion and spin-resolved behavior in Ca-substituted Ni-Zn ferrite. [PDF]

RSC Adv
Iskenderova G, Mammadova S, Nurubeyli T, Sadigova A, Kerimli N, Mammadova G.   +5 more
europepmc   +1 more source

Noncovalent Metal-Water Polarization Governs Helmholtz Capacitance. [PDF]

J Am Chem Soc
Li L, Diesen E, Hörmann NG, Reuter K.
europepmc   +1 more source

A multireference excited state database for correlation-aware screening of organic semiconductors in excitonic energy-materials discovery.

J Mater Chem A Mater
Zollner M, Nematiaram T.
europepmc   +1 more source

Interactions on the Fermi Sphere in an All-Electron World: The Projector Augmented Wave Implementation of the Mott-Jones Hamilton Population and the Three Archetypal Sphere Packings. [PDF]

J Phys Chem C Nanomater Interfaces
Garman LC, Fredrickson DC.
europepmc   +1 more source

Enerzyme: An Efficient Reactive Neural Network Potential Training Framework for Enzyme Cluster Models with Application to Methyltransferases. [PDF]

J Chem Theory Comput
Luo W, Kulik HJ.
europepmc   +1 more source

Physics-Based AI-Augmented Workflows Discovering Candidate Graphene Quantum Dot Near-Infrared Chromophores. [PDF]

J Comput Chem
Gajula NM, Ali MH, Rana MM, Janesko BG.
europepmc   +1 more source

A computational study of organic molecular crystals for photocatalytic water splitting.

Faraday Discuss
Green JD, Wang H, Cooper AI, Medranda DG, Nelson J, Jelfs KE.   +5 more
europepmc   +1 more source

moTSart: accelerating automated transition state search with generative models in a low-data regime.

Digit Discov
Galustian L, Karwounopoulos J, Demuth T, De Landsheere J, Mark K, Kovar MP, Zamyatin A, Svatunek D, Heid E.   +8 more
europepmc   +1 more source