Results 181 to 190 of about 101,057 (252)

Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation. [PDF]

J Chem Theory Comput
Bowskill DH, Tan BI, Keates A, Sugden IJ, Adjiman CS, Pantelides CC.   +5 more
europepmc   +1 more source

Thermally Robust Spin–Orbit Torque Switching in Low‐Resistivity Mo‐Alloyed β‐W Heterostructures

Advanced Functional Materials, EarlyView.
Mo‐alloyed β‐W heterostructures exhibit enhanced spin‐orbit torque efficiency, reduced resistivity and switching current density, and reliable operation from −50 to +150°C. The optimized W87.3Mo12.7 device achieves high spin Hall conductivity with thermal robustness, highlighting its potential for energy‐efficient magnetic memory and automotive ...
Han Seok Ko, Hyun Ju Lee, Jeong Kyu Lee, Han Sol Kim, Min Seok Kim, Quynh Anh T. Nguyen, Sonny H. Rhim, Young Keun Kim   +7 more
wiley   +1 more source

Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test. [PDF]

Acta Crystallogr B Struct Sci Cryst Eng Mater
Mayo RA, Price AJA, Otero-de-la-Roza A, Johnson ER.   +3 more
europepmc   +1 more source

Si‐Doped Nanocrystalline Diamond as Highly Sensitive Luminescence Thermometer for the Physiological Temperature Range

Advanced Functional Materials, EarlyView.
In this work, diamonds with negative charged silicon‐vacancy (SiV−) centers have been designed for use as thermometers in biomedical applications. Multiparametric analysis of the emission characteristics of the SiV− centers provides extraordinary sensitivity for temperature detection in the physiological temperature range.
María Gragera, Iván Carrillo‐Berdugo, Josue Millán, Paulius Pobedinskas, Antonio Freire, Ken Haenen, Javier Navas   +6 more
wiley   +1 more source

Frontiers in Crystal Chemistry: Prediction of Structures and Properties. Part 1. Prediction of Crystal Structures, Methods and Applications. Prediction of the Structure of Organic Crystals.

Nihon Kessho Gakkaishi, 2002
openaire   +2 more sources

A Thermodynamic Model of Antiferroelectics and Its Application to Electric Field Induced Antiferroelectric‐Ferroelectric Transition in PbZrO3

Advanced Functional Materials, EarlyView.
A thermodynamic model that incorporates ferroelectric, antiferroelectric, and antiferrodistortive orders of PbZrO3${\rm PbZrO}_3$ is established and parameterized based on experimental measurements and first‐principles calculations. We derive a Clapeyron‐like equation for describing the temperature‐dependence of critical electric fields for the ...
Zhiyang Wang, Guodong Zhao, Aiden Ross, Long‐Qing Chen   +3 more
wiley   +1 more source

Dopant Distribution in Ga‐Implanted CdO—A Correlative Microscopy and Molecular Dynamics Study

Advanced Functional Materials, EarlyView.
This work demonstrates that ion implantation offset angle could modulate carrier concentration and mobility in cadmium oxide thin films. Combining correlative microscopy workflow and molecular dynamics simulations, this study reveals the control of interfacial cluster density with tailoring implantation angles, and the optimum offset angle that ...
Morvarid Ghorbani, Bhaveshkumar Kamaliya, Maxwell J. Tolchin, Ryan W. Spangler, Youngji Kim, Joshua D. Caldwell, Jon‐Paul Maria, Nabil D. Bassim   +7 more
wiley   +1 more source

Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes. [PDF]

J Phys Chem A
Butler PWV, Hafizi R, Day GM.
europepmc   +1 more source

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

Advanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao, Jiaojiao Zhang, Shideng Yuan, Xinmeng Yu, Keming Wan, Xiaoguang Duan, Zhining Wang   +6 more
wiley   +1 more source

Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks. [PDF]

Innovation (Camb)
Ye Z, Wang N, Zhou J, Ouyang D.
europepmc   +1 more source