Results 51 to 60 of about 958,961 (292)

Therapeutic Apheresis for Intravenous Methylprednisolone‐Refractory Neuromyelitis Optica Spectrum Disorder: Clinical and Radiological Outcomes in a Single‐Center Case Series

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, Daisuke Katagiri, Takeyuki Watadani, Shunichi Matsuda, Hiroshi Kaneko, Noritoshi Arai   +5 more
wiley   +1 more source

Theoretical Study on the Dynamical Stability, Chemical Bonding, and Electronic Properties of LaBH8 and LaBeH8 Under Pressure

Advanced Physics Research
LaBH8 and LaBeH8, as typical Fm‐3m XYH8‐type hydrides, are predicted with outstanding superconductivity below megabar pressure. Notably, LaBeH8 has been successfully synthesized with the predicted XYH8‐type structure and measured to have a critical ...
Xiaokuan Hao, Xudong Wei, Xiaoxu Song, Jingyu Niu, Cheng Lu, Lin Wang, Guoying Gao, Yongjun Tian   +7 more
doaj   +1 more source

Dynamic flexoelectric effect in perovskites from first principles calculations

, 2015
Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated for the first time the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in agreement with
Kvasov, Alexander, Tagantsev, Alexander K.   +1 more
core   +1 more source

First principles semiclassical calculations of vibrational eigenfunctions [PDF]

The Journal of Chemical Physics, 2011
Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100).
M. Ceotto, S. Valleau, G.F. Tantardini, A. Aspuru Guzik   +3 more
openaire   +4 more sources

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

Design principles for optimizing pyroelectric responses of doped HfO2

Applied Physics Express
Ferroelectric HfO _2 is an emerging pyroelectric material with promising energy-harvesting applications. Herein, via ab-initio molecular dynamics simulations, we investigate the role of dopants in tailoring the pyroelectricity in ferroelectric HfO _2 ...
Jian Liu
doaj   +1 more source

Four new tetragonal superhard sp3 carbon allotropes with wide direct band gaps

Results in Physics
In this study, four new tetragonal sp3 carbon allotropes with high dynamic and mechanical stabilities (I41/acd-C112, I4/mcm-C128, I4/mcm-C112, and I41/amd-C64) were predicted using first-principles calculations. The I41/acd-C112, I4/mcm-C128, I4/mcm-C112,
Xiaofei Jia, Qun Wei, Meiguang Zhang, Xuanmin Zhu   +3 more
doaj   +1 more source

Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements

Journal of Materials Research and Technology, 2023
The corrosion resistance of ferrous alloys is greatly influenced by the presence of alloying elements, however, predicting the coupling effects of these elements remains a challenge.
You Chen, Qingfeng Hou, Haitao Wang, En-Hou Han, Mingyang Gao, Zhiwei Qiao   +5 more
doaj   +1 more source

First Principles Calculations of Shock Compressed Fluid Helium

, 2006
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics.
B. Militzer, P. Loubeyre, T. Guillot, Y. B. Zeldovich   +3 more
core   +1 more source

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source