Results 91 to 100 of about 1,180,755 (291)

High‐Throughput Discovery of Quantum Frustrated Materials

Advanced Functional Materials, EarlyView.
Physics‐guided discovery of frustrated kagome and triangular magnets. ABSTRACT Geometrical frustration provides a fertile platform for realizing exotic quantum phases such as spin liquids, yet, the predictive identification of frustrated magnets remains limited.
Byeong‐Hyeon Jeong, Hee Seung Kim, Jiwon Choi, SungBin Lee, Myung Joon Han   +4 more
wiley   +1 more source

Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods

Molecules, 2017
The exact knowledge of hydrogen atomic positions of O–H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry.
Michael G. Siskos, M. Iqbal Choudhary, Ioannis P. Gerothanassis   +2 more
doaj   +1 more source

Synthesis and DFT calculation of a novel

, 2015
-INITIO; VIBRATIONAL FREQUENCIES; ELECTRONIC-STRUCTURE; SORPTION-SPECTRA; ORGANIC CATIONS; HARTREE-FOCK; IR In this study, 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene has been synthesized from 2-aminoantracene and 25,27-dihydroxy-26,28-diethylacetate calix[4]arene.
Bayrakdar, A, Kart, HH, Elcin, S, Deligoz, H, Karabacak, M   +4 more
openaire   +2 more sources

Coordination‐Modulated Catalytic Pathways at Carbon Dots‐Supported Single‐Atom Sites Revealed by Thiol Interactions

Advanced Functional Materials, EarlyView.
Carbon dots‐supported single‐atom catalysts provide a model platform for uncovering how coordination interactions regulate catalytic reactivity. Thiol binding at Ru‒N4 centers reshapes the reaction energy landscape of H2O2 activation, dynamically modulating ROS‐generation pathways through electronic‐structure perturbation.
Yihong Chen, Li Zhang, Qian Dong, Qingshi Liu, Kun Wang, Huiping Wang, Shaomin Shuang, Chuan Dong, Jin‐Chang Guo, Xiaojuan Gong, Zhuo Chen, Yingfu Li   +11 more
wiley   +1 more source

Generalization of graph-based active learning relaxation strategies across materials

Machine Learning: Science and Technology
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of machine learning (
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R Kitchin, Rachel C Kurchin, Zachary W Ulissi   +8 more
doaj   +1 more source

Gradient‐Conductivity Architecture Enables Synchronous Enhancement of Sensitivity and Detection Range in Multifunctional All‐Paper Sensors

Advanced Functional Materials, EarlyView.
A gradient‐engineered all‐paper sensor is fabricated by integrating MXene and in situ grown AgNPs within hierarchical cellulose networks. The device breaks the sensitivity–detection range trade‐off through cascaded conductive pathways, enabling ultrahigh pressure sensitivity, humidity–pressure decoupled dual‐mode sensing, and outstanding EMI shielding,
Ao Li, Jun Xu, Dezhong Xu, Zhaohui Zhang, Jiyi Li, Daxian Cao, Kefu Chen, Mizi Fan   +7 more
wiley   +1 more source

Ising Superconductivity and Magnetism in NbSe_{2}

Physical Review X, 2020
Recent studies on superconductivity in NbSe_{2} have demonstrated a large anisotropy in the superconducting critical field when the material is reduced to a single monolayer.
Darshana Wickramaratne, Sergii Khmelevskyi, Daniel F. Agterberg, I. I. Mazin   +3 more
doaj   +1 more source

DFT Calculation for Adatom Adsorption on Graphene

, 2011
Graphene is well-known to be two-dimensional material made of carbon atoms. Graphene is the basic material to form nanotube, fullerene and graphite. Graphene is a substance that attracts attention not only as parts of the nanocarbons but also for its own interesting electronic and mechanic properties ( T. Ando, A. K. Geim et.al, K.S.
Kengo Nakada, Akira Ishii
openaire   +2 more sources

Engineering Local Polar Frustration in Lead‐Free Dielectric Ceramics for Ultrahigh Normalized Energy Storage Performance

Advanced Functional Materials, EarlyView.
Local polar frustration is engineered to stabilize an ergodic relaxer through nanoscale multiphase coexistence, suppressing long‐range ferroelectric order while preserving high polarization. This strategy delivers ultrahigh low‐field normalized energy density (Wa >0.020 mC cm−2), exceptional thermal stability, and a transferable design principle for ...
Hareem Zubairi, Muhammad Wasim, Songhao Fu, Xiaojiao Liu, Annette K Kleppe, Zhilun Lu, Antonio Feteira, Diming Xu, Joseph C.A. Prentice, Ge Wang   +9 more
wiley   +1 more source

Oxygen‐Vacancy‐Regulated Crystallization and Ferroelectric Phase Stabilization in Hf0.5Zr0.5O2 Thin Films

Advanced Functional Materials, EarlyView.
Temperature‐resolved in situ grazing‐incidence wide‐angle X‐ray scattering reveals that oxygen vacancies actively regulate crystallization in Hf0.5Zr0.5O2 thin films. By decoupling macroscopic strain from intrinsic phase evolution, a vacancy‐lean environment significantly lowers the activation energy barrier for crystallization.
Hyun Woo Jeong, Jaewook Lee, Junseong Seo, Hyojun Choi, Dong Hee Han, Seungjae Heo, Tae‐Yeol Jeon, Yunseok Kim, Younghwan Lee, Min Hyuk Park   +9 more
wiley   +1 more source