Results 51 to 60 of about 17,749,413 (318)

Deconvoluting the XPS spectra for nitrogen-doped chars: An analysis from first principles

, 2020
Quantifying the content of surface nitrogen and oxygen containing functional groups in amorphous nitrogen doped carbons via deconvolution of C 1s x-ray photoelectron (XPS) spectra remains difficult due to limited information in the literature. To improve
Michael Ayiania, Matthew W. L. Smith, Alyssa J. R. Hensley, L. Scudiero, Jean-Sabin McEwen, M. García-Pérez   +5 more
semanticscholar   +1 more source

Clinical Insights Into Hypercalcemia of Malignancy in Childhood

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Hypercalcemia of malignancy (HCM) is a rare but life‐threatening metabolic emergency in children that occurs in less than 1% of pediatric cancer cases, with a reported incidence ranging from 0.4% to 1.0% across different studies. While it is observed in 10%–20% of adult malignancies, pediatric HCM remains relatively uncommon.
Hüseyin Anıl Korkmaz
wiley   +1 more source

Metal-Ions Intercalation Mechanism in Layered Anode From First-Principles Calculation

Frontiers in Chemistry, 2021
Layered structure (MoS2) has the potential use as an anode in metal-ions (M-ions) batteries. Here, first-principles calculations are used to systematically investigate the diffusion mechanisms and structural changes of MoS2 as anode in lithium (Li ...
Junbo Zhang, Junbo Zhang, Xiaodong Lu, Jingjing Zhang, Han Li, Bowen Huang, Bingbing Chen, Jianqiu Zhou, Jianqiu Zhou, Suming Jing   +9 more
doaj   +1 more source

Electron-phonon interactions from first principles [PDF]

, 2016
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations have become ...
F. Giustino
semanticscholar   +1 more source

‘They Need to Hear You Say It’: Healthcare Professionals’ Perspectives on Barriers and Enablers to End‐of‐Life Discussions With Adolescents and Young Adults With Cancer

Pediatric Blood &Cancer, EarlyView.
ABSTRACT End‐of‐life conversations with adolescents and young adults (AYAs) with cancer rarely occur without the guidance of healthcare professionals. As a part of the ‘Difficult Discussions’ study, focused on palliative care and advance care planning discussions with AYAs with cancer, we investigated the factors that healthcare professionals identify ...
Justine Lee, Holly Evans, Claire E. Wakefield, Antoinette Anazodo, Richard J. Cohn, Brittany C. McGill, Elizabeth A. Lobb, Lori Wiener, Madeleine L. Juhrmann, Ursula M. Sansom‐Daly   +9 more
wiley   +1 more source

Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH)

Scientific Reports
The hydrogen storage potential of the bare MXenes Y2C and terminated Y2CT2, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations.
Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Weekit Sirisaksoontorn, Sirichok Jungthawan, Thanayut Kaewmaraya, Adisak Boonchun   +5 more
doaj   +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 to investigate the bulk, electronic, optical and thermoelectric properties of BaGe2As2 and BaGe2P2 alloys

Results in Materials
The structural, elastic, electronic, and optical properties of BaGe2As2 and BaGe2P2 have been theoretically investigated, but their thermoelectric properties have not been reported.
Debora Nameme, George S. Manyali, Michael Nakitare Waswa, Job W. Wafula   +3 more
doaj   +1 more source

First-principles investigation of phase stability and elastic properties of Laves phase TaCr2 by ruthenium alloying

High Temperature Materials and Processes, 2023
Based on the first-principles method of density functional theory, the microscopic mechanism of the effect of addition of alloying element Ru content on the stability and elastic properties of Laves phase TaCr2 was investigated by parameters such as ...
Wei Shishi, Xiao Xuan, Zhou Kai, Yao Jing, Chen Dezhi   +4 more
doaj   +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