Results 41 to 50 of about 1,211,974 (260)

DFT predictions of ferromagnetism in the AlC0.0625N0.9375 and AlC0.125N0.875 compounds

Results in Physics, 2015
We employed density functional theory (DFT) in order to study the structural, electronic, and magnetic properties of pure AlN and C-atom-doped AlN compounds. The calculations were carried out using the method based on pseudopotential, employed exactly as
J.F. Murillo G, César Ortega López, Miguel J. Espitia R   +2 more
doaj   +1 more source

First-Principles Calculations at Constant Polarization

, 2005
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev.
David Vanderbilt, Oswaldo Diéguez, S. Sawada   +2 more
core   +1 more source

Network equilibration and first-principles liquid water. [PDF]

, 2004
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations.
Anglada, Asthagiri, Becke, Benedict, Berendsen, Berendsen, Berendsen, Boero, Chen, Clough, Curtiss, Dion, Emilio Artacho, Gallo, Geissler, Ghanty, Giovambattista, Grossman, Guo, Hamann, Hammer, Hohenberg, Izvekov, Junquera, Kim, Kleinman, Kohn, Kohn, Lee, Lindahl, Louie, Luzar, Luzar, M. V. Fernández-Serra, Mahoney, Mahoney, Masciovecchio, Mills, Odutola, Ordejón, Ordejón, Ortega, Perdew, Raugei, Romero, Schwegler, Silvestrelli, Silvestrelli, Soler, Soper, Sorenson, Sprik, Starr, Stillinger, Troullier, Vaisman   +55 more
core   +2 more sources

Criterion‐Related Validity of the Neuropsychological Quick Assessment for Screening Cognitive, Motor, and Behavioral Impairments in Patients With Pediatric Brain Tumors: An Observational Pilot Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Neuropsychological complications may impair the qualitative prognosis of patients with pediatric brain tumors. However, multifaceted evaluations cannot be conducted in all patients because they are time consuming and burdensome for patients.
Ami Tabata, Keita Ueda, Tsukasa Ueno, Katsutsugu Umeda, Kentaro Ueno, Kanade Tanaka, Noyuri Nishida, Rie Yamawaki, Megumi Nukui, Yoshiki Arakawa   +9 more
wiley   +1 more source

Achieving High-Performance Solution-Processed Thin-Film Transistors by Doping Strong Reducibility Element Into Indium-Zinc-Oxide

IEEE Journal of the Electron Devices Society, 2023
Adding an appropriate amount of suitable elements is an effective way to suppress In-Zn-O (IZO) carriers. The influence of different doping concentration Ca incorporation on In-Zn-O oxide-based thin film transistors (Ca-IZO TFTs) was investigated ...
Jifang Cao, Dong Liu, Wentai Xia, Fei Liu, Bing Chen   +4 more
doaj   +1 more source

Implementing Health‐Related Quality of Life Assessment in Pediatric Oncology: A Feasibility Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background There is growing interest in embedding health‐related quality of life (HRQoL) assessment and patient‐reported outcome measures (PROMs) within clinical cancer care. This study evaluated the feasibility, acceptability, and usability of implementing an electronic PROM (ePROM) platform to measure HRQoL in children with cancer ...
Mikaela Doig, Sophie Jessop, Jordan R. Hansford, Hien Le, Matthew O'Connor, Peter Gorayski, Andrew Cunningham, Amanda Hutchinson, Victoria Bedford, Eva Bezak, Nayana Parange, Kelly Skelton, Timothy Price, Michala Short   +13 more
wiley   +1 more source

First Principle Study on Mg₂X (X = Si, Ge, Sn) Intermetallics by Bi Micro-Alloying

Crystals, 2021
Being a positive candidate reinforcement material for laminar composites, the Mg2X (X = Si, Ge, Sn) based intermetallics have attracted much attention. The elastic properties, anisotropy, and electronic properties of intermetallic compounds with Bi-doped
Guoning Bai, Jinzhong Tian, Qingwei Guo, Zhiqiang Li, Yuhong Zhao   +4 more
doaj   +1 more source

Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM

FEBS Letters, EarlyView.
Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
wiley   +1 more source

Hexagonal Zr3X (X = Al, Ga, In) Metals: High Dynamic Stability, Nodal Loop, and Perfect Nodal Surface States

Frontiers in Chemistry, 2020
In recent years, topological semimetals/metals, including nodal point, nodal line, and nodal surface semimetals/metals, have been studied extensively because of their potential applications in spintronics and quantum computers.
Heju Xu, Hailong Xi, Yong-Chun Gao
doaj   +1 more source

The First-Principle Study on Tuning Optical Properties of MA₂Z₄ by Cr Replacement of Mo Atoms in MoSi₂N₄

Nanomaterials, 2022
Recently, with the successful preparation of MoSi2N4, an emerging family of two-dimensional (2D) layered materials has been predicted with a general formula of MA2Z4 (M: an early transition metal, A: Si or Ge and Z: N, P, or As).
Yongsheng Li, Jiawei Li, Lingyu Wan, Jiayu Li, Hang Qu, Cui Ding, Mingyang Li, Dan Yu, Kaidi Fan, Huilu Yao   +9 more
doaj   +1 more source