Results 71 to 80 of about 1,127,823 (295)

Spin interactions in decorated graphene nanoflakes with two localized spin-1/2 entities

Materials Today Quantum
Magnetic properties of graphene nanoflakes with designed edge shapes are theoretically analyzed by means of the first-principles calculation. As a starting point, we take a nanoflake with decorated zigzag edges where no magnetism is expected. Then, it is
Toshikaze Kariyado
doaj   +1 more source

First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme [PDF]

, 2012
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding ...
F. García-Moliner, K. Hirose, Kikuji Hirose, L. V. Keldysh, L. V. Keldysh, S. Datta, Tomoya Ono, Yoshiyuki Egami   +7 more
core   +3 more sources

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley   +1 more source

Reinterpretation of the Photoluminescence and Long Persistent Luminescence of Pristine Hexagonal and Cubic CsCdCl3 and with Mn2+ and Fe3+ Doping

Aggregate
The electronic spectra and luminescence decay measurements at room temperature (RT) and 77 K have been recorded for pristine hexagonal and cubic CsCdCl3 and for this material doped with Mn2+ or Fe3+.
Daiwen Xiao, Hei‐Yui Kai, Ka‐Leung Wong, Qiaoling Chen, Anfei Chen, Chang‐Kui Duan, Peter A. Tanner   +6 more
doaj   +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

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

First Principles Calculation of Elastic Properties of Solid Argon at High Pressures

, 2001
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation (GGA). The result
A.K. McMahan, B.B. Karki, B.B. Karki, D. Vanderbilt, F. Occelli, G.P. Francis, H. Shimizu, H. Shimizu, H. Shimizu, H.J. Monkhorst, I. Kwon, J. Wang, J. Wang, J.P. Perdew, J.S. Tse, K. Rosciszewski, M. Grimsditch, M.C. Payne, O.H. Nielsen, R.A. Aziz, R.M. Wentzcovitch, S.V. Sinogeikin, Toshiaki Iitaka, Toshikazu Ebisuzaki, V.F. Lotrich, V.V. Brazhkin   +25 more
core   +1 more source

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

FEBS Letters, EarlyView.
Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

Crystals from metallic clusters: A first-principles calculation [PDF]

Physical Review B, 1993
The interactions of the ``magic'' ${\mathrm{Al}}_{12}$Si clusters are studied by first-principles electron-structure calculations. It is shown that clusters arranged into the fcc lattice do not conserve their separated-cluster icosahedral structure but coalesce to form a close-packed metal.
Seitsonen, A. P., Puska, M. J., Alatalo, M., Nieminen, R. M., Milman, V., Payne, M. C.   +5 more
openaire   +3 more sources

Diversity and complexity in neural organoids

FEBS Letters, EarlyView.
Neural organoid research aims to expand genetic diversity on one side and increase tissue complexity on the other. Chimeroids integrate multiple donor genomes within single organoids. Self‐organising multi‐identity organoids, exogenous cell seeding, or enforced assembly of region‐specific organoids contribute to tissue complexity.
Ilaria Chiaradia, Madeline A. Lancaster
wiley   +1 more source