Results 231 to 240 of about 174,741 (346)

Electronic structure and magnetic properties of Co2TaAl from ab initio calculations

, 2016
Saadi Berri
openalex   +1 more source

Memristive Baffle Systems: Design, Simulation, and Applications

Advanced Science, EarlyView.
This study presents a nanoscale baffle‐system strategy for HfO2‐based memristors that controls oxygen‐vacancy transport through Al2O3 interlayers. Guided by multiscale simulation and experimental validation, the Al2O3 dual‐barrier configuration simultaneously enhances synaptic linearity and endurance.
Eun Young Kim, Juseong Park, Sumin Ju, Taeyoung Jeong, Dohyun Kim, Woojoon Park, Myeongchan Ko, Woon Hyung Cheong, Jung‐Hae Choi, Kyung Min Kim   +9 more
wiley   +1 more source

First Principles Rovibronic Absorption Spectra of HF Molecule. [PDF]

J Comput Chem
Abu El Kher N, Shibli M, Korek M, Yurchenko SN, Tennyson J, El-Kork N.   +5 more
europepmc   +1 more source

A Si‐MoSe2 Heterostructured Anode with Enhanced Thermal Transport and Electrochemical Performance for Liquid and All‐Solid‐State Lithium‐Ion Batteries

Advanced Science, EarlyView.
Chemically bonded Si@MoSe2@C heterointerfaces with robust Si─Se─Mo bonds enable high‐performance Si anodes. Lattice‐matched MoSe2 on porous Si with carbon‐protective coating delivers 1054 mAh g−1 after 100 cycles and 99.5% Coulombic efficiency over 400 cycles.
Yajun Zhu, Jiaqi Gu, Guangwu Zhang, Tianli Han, Yang Lu, Zhongbing Li, Hang Su, Fei Wang, Haojun Xu, Wentuan Bi, Qiye Zheng, Jinyun Liu   +11 more
wiley   +1 more source

The fine effects of high magnetic fields on hyperfine shifts. [PDF]

Chem Sci
Fiorucci L, Lang L, Tierney DL, Botta M, Parigi G, Luchinat C, Ravera E.   +6 more
europepmc   +1 more source

New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

, 2016
Stefan Knecht, Erik D. Hedegård, Sebastian Keller, Arseny Kovyrshin, Yingjin Ma, Andrea Muolo, Christopher J. Stein, Markus Reiher   +7 more
openalex   +2 more sources

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis. [PDF]

J Am Chem Soc
Acheson K, Turanyi R, Habershon S.
europepmc   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

On the Ordering Mechanism of Cu+ in 2D van der Waals Multiferroic CuCrP2S6

Advanced Science, EarlyView.
Temperature‐dependent X‐ray single‐crystal diffuse scattering measurements of CuCrP2S6 in the (H, K, 0) plane reveal the gradual emergence and strengthening of short‐range order upon cooling from 230 to 170 K. At intermediate temperatures, diffuse features become pronounced and eventually lock into sharp incommensurate satellite reflections, indicating
Jiasen Guo, Yongqiang Cheng, Michael A. Susner, Ryan P. Siebenaller, Zachary Morgan, Feng Ye   +5 more
wiley   +1 more source