Results 41 to 50 of about 16,263,301 (302)

Diversified Phenomena in Metal- and Transition-Metal-Adsorbed Graphene Nanoribbons

Nanomaterials, 2021
Adatom-adsorbed graphene nanoribbons (GNRs) have gained much attention owing to the tunable electronic and magnetic properties. The metal (Bi, Al)/transition metal (Ti, Fe, Co, Ni) atoms could provide various outermost orbitals for the multi-orbital ...
Shih-Yang Lin, Ngoc Thanh Thuy Tran, Ming-Fa Lin   +2 more
doaj   +1 more source

Exercise Capacity, Physical Activity, Fatigue, and Neurocognitive Function in Adult Survivors of Childhood Acute Lymphoblastic Leukemia

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Adult survivors of childhood acute lymphoblastic leukemia (ALL) are at risk of reduced exercise capacity, decreased physical activity levels, persistent fatigue, and neurocognitive deficits. The aim was to investigate exercise capacity and physical activity levels of adult survivors of childhood ALL and their associations with ...
Laura Jess, Gustaf Glavå, Simon Skau, Hans‐Georg Kuhn, Maria Bäck, Marianne Jarfelt   +5 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

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

Extended uncertainty from first principles

Physics Letters B, 2016
A translation operator acting in a space with a diagonal metric is introduced to describe the motion of a particle in a quantum system. We show that the momentum operator and, as a consequence, the uncertainty relation now depend on the metric.
Raimundo N. Costa Filho, João P.M. Braga, Jorge H.S. Lira, José S. Andrade, Jr.   +3 more
doaj   +1 more source

Ferroelectric critical size of SnTe nanoribbon and its mechanical strain engineering

Nihon Kikai Gakkai ronbunshu, 2020
We investigate the critical size of ferroelectricity in monolayer tin telluride (SnTe) nanoribbon by using ab initio (first-principles) density functional theory calculations.
Koichiro MINAGURO, Takahiro SHIMADA, Kairi MASUDA, Takayuki KITAMURA   +3 more
doaj   +1 more source

Site occupancy of transition elements in C15 NbCr2 laves phase: A first-principles study [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2017
Using first-principles calculations, site occupancy behaviors of transition elements in C15 NbCr2 Laves phase are systematically investigated. Elements Y, Sc, Zr, Hf, Cd, Ta, Ti and Ag prefer to occupy the Nb site, and elements Zn, Pt, Re, Tc ...
Long Q., Wang J., Du Y., Nie X., Jin Z.
doaj   +1 more source

The hydrogen bond rotation of confined water affected by quantum resonance tunnelling

Frontiers in Physics, 2022
In this work, we report quantum tunnelling effects on the confined water chain flipping, different from the spatial size and even electronic correlation effects of the confinement environment.
Xinrui Yang, Le Jin, Le Jin, Yu Zhu, Zhiyuan Zhang, Rui Liu, Zhigang Wang, Zhigang Wang   +7 more
doaj   +1 more source

Impact of Initial Treatment Setting on Survival in Relapsed Pediatric and AYA Bone Sarcomas: A Secondary Analysis of a Prospective Clinical Trial

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Outcomes in relapsed or refractory pediatric and AYA bone sarcomas remain poor, and the impact of early referral to specialized sarcoma centers on survival is unclear. Early centralization of care may improve local and systemic treatment quality, but evidence in this population is limited.
Justyna Antoniuk‐Majchrzak, Katarzyna Bilska, Tomasz Koziński, Jadwiga Węcławek‐Tompol, Dorota Sega‐Pondel, Radosław Chaber, Wanda Badowska, Katarzyna Rosłan, Hanna Koseła‐Paterczyk, Anna Raciborska   +9 more
wiley   +1 more source

Order-N first-principles calculations with the CONQUEST code

, 2007
We summarize the principles underlying the conquest code for first-principles modeling of systems containing many thousands of atoms. Very recent technical developments implemented in the code are outlined.
Bowler, David, Sánchez Torralba, Antonio, Miyazaki, Tsuyoshi, Gillan, Michael   +3 more
core   +1 more source