Results 51 to 60 of about 1,130,237 (294)

First-Principles Calculation of the Cu-Li Phase Diagram [PDF]

, 2004
We present first-principles calculations of the solid-state portion of the Cu-Li phase diagram based on the cluster expansion formalism coupled with the use of (i) bond length-dependent transferable force constants and lattice dynamics calculations to ...
Gasior, Wladyslaw, Moser, Zbigniew, van de Walle, Axel   +2 more
core  

First-Principles Calculations for Insulators at Constant Polarization [PDF]

Physical Review Letters, 2006
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [Phys. Rev. B 66, 104108 (2002)], who designed an approximate method to tackle the same problem, such an approach allows one to map out the energy landscape as a function of polarization ...
Oswaldo, Diéguez, David, Vanderbilt
openaire   +2 more sources

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

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

High‐Temperature Superconductivity in Perovskite Hydride Below 10 GPa

Advanced Science
Hydrogen and hydride materials have long been considered promising materials for high‐temperature superconductivity. However, the extreme pressures required for the metallization of hydrogen‐based superconductors limit their applications.
Mingyang Du, Hongyu Huang, Zihan Zhang, Min Wang, Hao Song, Defang Duan, Tian Cui   +6 more
doaj   +1 more source

Uniaxial Strain Dependence on Angle-Resolved Optical Second Harmonic Generation from a Few Layers of Indium Selenide

Nanomaterials, 2023
Indium selenide (InSe) is an emerging van der Waals material, which exhibits the potential to serve in excellent electronic and optoelectronic devices. One of the advantages of layered materials is their application to flexible devices. How strain alters
Zi-Yi Li, Hao-Yu Cheng, Sheng-Hsun Kung, Hsuan-Chun Yao, Christy Roshini Paul Inbaraj, Raman Sankar, Min-Nan Ou, Yang-Fang Chen, Chi-Cheng Lee, Kung-Hsuan Lin   +9 more
doaj   +1 more source

First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys [PDF]

, 2012
In this paper, we report the calculated phase diagrams of V-Nb, V-Ta, and Nb-Ta alloys computed by combining the total energies of 40–50 configurations for each system (obtained using density functional theory) with the cluster expansion and Monte Carlo ...
Panigrahi, B. K., Ravi, C., Valsakumar, M. C., van de Walle, Axel   +3 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

First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions

, 2001
The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation.
A. Bansil, A.F. Kohan, D.D. Johnson, D.D. Johnson, D.J. Singh, D.W. Taylor, F.J. Pinski, H. Fu, I.A. Abrikosov, J. Korringa, L. Szunyogh, M.J. Mehl, O. Gunnarsson, P. Soven, P.C. Schmidt, P.D. Tepesch, R. E. Cohen, R.D. King-Smith, R.E. Cohen, R.G. Jordan, S. V. Stolbov, S.V. Stolbov, W. Kohn, W. Kohn, Y. Wang, Y. Yin   +25 more
core   +1 more source