Results 41 to 50 of about 958,961 (292)

The physical properties of Sc2PbC: A first-principles calculations

Results in Physics, 2023
The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations.
Qiang Fan, Chunhai Liu, Jianhui Yang
doaj   +1 more source

DNA-psoralen: single-molecule experiments and first principles calculations

, 2010
The authors measure the persistence and contour lengths of DNA-psoralen complexes, as a function of psoralen concentration, for intercalated and crosslinked complexes. In both cases, the persistence length monotonically increases until a certain critical
Alexandre, S. S., Lúcio, A. D., Mesquita, O. N., Nunes, R. W., Rocha, M. S.   +4 more
core   +1 more source

Feasibility and Safety of High‐Dose Proton Re‐Irradiation in Recurrent Pediatric Central Nervous System Tumors: A Single‐Institution Retrospective Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Purpose Pediatric central nervous system (CNS) tumors often recur despite multimodality therapy. Although re‐irradiation (re‐RT) has historically been limited by concerns for severe late toxicities, modern techniques have renewed interest in this approach. Proton therapy provides dosimetric advantages that may enable curative re‐treatment with
Jin‐Ho Song, Jonathan Baron, Carlos Chavez Perez, Sidharth Ramesh, Jane Minturn, Kavita A. Desai, Amish C. Shah, Jean M. Belasco, Kristina A. Cole, Michael J. Fisher, Phillip B. Storm, Peter M. Madsen, Goldie Kurtz, Robert A. Lustig, Christine Hill‐Kayser, Michael J. LaRiviere   +15 more
wiley   +1 more source

First-principles Calculations of TlCdF3 Compound under Pressure

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory (DFT).
Belgin Koçak, Yasemin Çiftci
doaj   +1 more source

Prediction of four Si3N4 compounds by first-principles calculations

AIP Advances, 2023
Four Si3N4 crystal structures were predicted using an ab initio evolutionary methodology. The mechanical and dynamic stabilities were confirmed by the density functional theory assuming zero-pressure conditions. Energetic stability calculations indicated
Qiaohe Wu, Zhongtang Huo, Chong Chen, Xiuqing Li, Zhou Wang, Changji Wang, Lianjie Zhang, Yufei Gao, Mei Xiong, Kunming Pan   +9 more
doaj   +1 more source

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

Frontiers in Materials, 2021
Electronic fitness function (EFF, achieved by the electrical transport properties) as a new quantity to estimate thermoelectric (TE) performance of semiconductor crystals is usually used for screening novel TE materials.
Xiaolian Wang, Wei Feng, Chen Shen, Zhehao Sun, Hangbo Qi, Mao Yang, Yonghui Liu, Yuchen Wu, Xiaoqiang Wu   +8 more
doaj   +1 more source

Magnetic-induced phonon anisotropy in ZnCr$_2$O$_4$ from first principles

, 2006
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr$_2$O$_4$ from first-principles. By mapping the first-principles phonon calculations onto a Heisenberg-like model, we developed a method to ...
Craig J. Fennie, Karin M. Rabe, U. V. Waghmare, W. Baltensperger   +3 more
core   +1 more source

Feasibility and Preliminary Efficacy of Integrative Neuromuscular Training for Childhood Cancer Survivors: A Pilot Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Survivors of childhood acute lymphoblastic leukemia (ALL) often exhibit early deficits in muscle and movement competence, which can compromise long‐term health. Integrative neuromuscular training (INT), a multifaceted approach combining fundamental movement activities with strength exercises, may help address these deficits during ...
Anna Maria Markarian, Robert U. Newton, Dennis R. Taaffe, Nicholas G. Gottardo, Santosh Valvi, Carolyn J. Peddle‐McIntyre, Jodie Cochrane Wilkie, Daniel A. Galvão   +7 more
wiley   +1 more source

Application of Materials Genome Methods in Thermoelectrics

Frontiers in Materials, 2022
Materials genome methods have played an essential role in accelerating the discovery of high-performance novel materials, and include high-throughput calculation, database construction, and machine learning.
Yan Cao, Ye Sheng, Xin Li, Lili Xi, Jiong Yang   +4 more
doaj   +1 more source

Elastic properties of LaNiO$_{3}$ from first-principles calculations

, 2015
By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$.
Jonauskas, Valdas, Masys, Šarūnas
core   +1 more source