Results 61 to 70 of about 17,749,413 (318)
Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence [PDF]
Nature Communications, 2020 Single-atom-alloy catalysts (SAACs) have recently become a frontier in catalysis research. Simultaneous optimization of reactants’ facile dissociation and a balanced strength of intermediates’ binding make them highly efficient catalysts for several ...
Zhongkang Han +5 more
semanticscholar +1 more source
Defining Roles in Pediatric Palliative Care: Perspectives From Oncology and Palliative Care Teams
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Early integration of pediatric palliative care (PPC) is associated with improved symptom management, quality of life, and healthcare utilization for children with cancer. Despite this, variation persists in how PPC is understood, operationalized, and integrated within pediatric oncology programs. In particular, ambiguity surrounding
Leeat Granek +13 more
wiley +1 more source
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 +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 +2 more
core +1 more source
The first principles calculation of transport coefficients [PDF]
, 1998 We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations.
Alfe`, Dario, Gillan, Michael J.
core +2 more sources
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 +7 more
wiley +1 more source
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 +4 more
doaj +1 more source
The electrochemical interface in first-principles calculations.
Surface science reports, 2020 First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and ...
Kathleen A. Schwarz, R. Sundararaman
semanticscholar +1 more source
Structure and chemistry of graphene oxide in liquid water from first principles [PDF]
Nature Communications, 2019 Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modeling by classical approaches cannot properly describe
Félix Mouhat +2 more
semanticscholar +1 more source
Therapeutic Apheresis and Dialysis, EarlyView.ABSTRACT Background Neuromyelitis optica spectrum disorder (NMOSD) is a relapsing autoimmune disease of the central nervous system. High‐dose intravenous methylprednisolone (IVMP) is the standard first‐line therapy for acute attacks, although some patients remain refractory.
Wataru Horiguchi +5 more
wiley +1 more source