Results 221 to 230 of about 170,778 (310)

Quantifying Magnetic Anisotropy of Ferroelectric Fe(II) Square‐Pyramidal Systems Using Torque Magnetometry

Advanced Science, EarlyView.
Five‐coordinate, square‐pyramidal Fe(II) complexes adopting polar, non‐centrosymmetric crystal structures exhibit exceptionally large easy‐axis magnetic anisotropy. Ligand‐driven distortions critically control the anisotropy, and the dielectric, Polarization vs Elecric field and piezo response studies confirm intrinsic polarization, positioning these ...
Vijaya Thangaraj, Gemma K. Gransbury, Deepanshu Chauhan, Dipanti Borah, Gopalan Rajaraman, Mauro Perfetti, Maheswaran Shanmugam   +6 more
wiley   +1 more source

Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective. [PDF]

NPJ Comput Mater
Cen YJ, Wieser S, Madsen GKH, Carrete J.
europepmc   +1 more source

Multifaceted Roles of Tantalum in Promoting the Thermoelectric Performance of Mg3(Sb,Bi)2 Based Materials

Advanced Science, EarlyView.
A multifunctional tantalum incorporation strategy enables simultaneous tuning of carrier concentration, mitigation of grain‐boundary scattering, and enhanced phonon scattering in Mg3(Sb,Bi)2. These synergistic effects markedly improve carrier mobility and suppress lattice thermal conductivity, yielding both high material zT and high module conversion ...
Guangmeng You, Jingdan Lei, Kai Xu, Yuntian Fu, Xueke Gu, Chengxiao Peng, Zhen Wang, Jing Chen, Kunpeng Zhao, Chao Wang   +9 more
wiley   +1 more source

An <i>ab initio</i> study and machine learning framework to capture the motional effects in solid-state NMR of lithium-ion conductors.

J Mater Chem A Mater
Zelin B, Poletayev AD, Davison E, Rees GJ, Payne BT, Bruce PG, Islam MS, Yates JR.   +7 more
europepmc   +1 more source

Atomic-Scale Mapping of Interfacial Water on Oxide Surfaces via Proton-Resolved NMR and <i>Ab Initio</i> Simulations. [PDF]

J Am Chem Soc
Agosta L, Conover K, Rzepka P, Gordeeva A, Slabon A, Pelczer I, Selloni A, Hermansson K, Jaworski A.   +8 more
europepmc   +1 more source

PlantGFM: A Genomic Foundation Model for Discovery and Creation of Plant Genes

Advanced Science, EarlyView.
A plant genomic foundation model pre‐trained on 12 species enables both accurate gene prediction and de novo gene design. Through AI‐human knowledge screening, seven designed sequences showed transcriptional activity in plants, with two expressing stable proteins—demonstrating the first DNA‐RNA‐protein expression of LLM‐generated genes in plants and ...
Changhao Li, Qizhe Zhang, Hanchen Chen, Kepeng Lin, Chengfang Luo, Mengying Yang, Wei Xu, Fan Yao, Jianbing Yan, Qing‐Yong Yang, Xuehai Hu   +10 more
wiley   +1 more source

Raman Spectra and Thermal Conductivity of TiAlB, VAlB, CrAlB: An Ab Initio Study. [PDF]

ACS Omega
Wang S, Chen L, Song J.
europepmc   +1 more source

Oxygen Vacancy‐Enriched Platinum Single‐Atom Nanozyme Wrapped in Nanoislands: Unlocking Catalytic Activity and Reprogramming Redox Microenvironment for Osteonecrosis Repair

Advanced Science, EarlyView.
CeO2‐x/Pt single‐atom nano‐island is constructed via low‐temperature reduction, featuring abundant oxygen vacancies and an island–sea structure. It delivers outstanding multi‐enzyme‐mimetic activity and ROS‐scavenging efficiency. Density functional theory reveals optimized electronic structures and reaction pathways.
Yang Zhu, Zehui Lv, Xuejie Cai, Penghui Wei, Dengliang Wang, Zhao Wang, Ruoying Wang, Yingjie Wang, Xingdong Yang, Yixin Bian, Jiawei Xu, Xisheng Weng, Liangfeng Wei   +12 more
wiley   +1 more source

Ab initio detection of multiple epitranscriptomic modifications from Oxford nanopore technology direct RNA sequencing data. [PDF]

Brief Bioinform
Fonzino A, Fosso B, Visci G, Gissi C, Pesole G, Picardi E.   +5 more
europepmc   +1 more source

Giant Bulk Photovoltaic Effect in Two‐Dimensional Topological Ferroelectric Semimetal

Advanced Science, EarlyView.
ABSTRACT Ferroelectric (FE) metals have attracted growing interest because they combine ferroelectricity with metallic behavior and enable polarization‐controlled band topology near the Fermi level. However, the number of known ferroelectric metals is still limited.
Jianhua Wang, Xia Cheng, Shibo Fang, Tao Zhu, Xiaodong Zhou, Shifeng Qian, Tie Yang, Wenhong Wang, Yee Sin Ang   +8 more
wiley   +1 more source