Results 71 to 80 of about 1,130,237 (294)

First-principles calculation of topological invariants Z2 within the FP-LAPW formalism

, 2011
In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism.
Al-Sawai, Bernevig, Blügel, Chadov, Chen, Chen, Chen, Di Xiao, Feng, Feng, Fu, Fu, Fu, Fukui, Haase, Hasan, Hsieh, Jin, Jinjian Zhou, Jun Wen, Kane, Kane, Kim, King-Smith, Kuneš, Kuroda, König, Limpijumnong, Lin, Lin, Liu, Moore, Moore, Pamplin, Perdew, Qi, Qi, Resta, Roy, Sato, Singh, Soluyanov, Sun, Teo, Tran, Wanxiang Feng, Xia, Xiao, Yan, Yan, Yu, Yugui Yao, Zhang, Zhang   +53 more
core   +1 more source

The (Glg)ABCs of cyanobacteria: modelling of glycogen synthesis and functional divergence of glycogen synthases in Synechocystis sp. PCC 6803

FEBS Letters, EarlyView.
We reconstituted Synechocystis glycogen synthesis in vitro from purified enzymes and showed that two GlgA isoenzymes produce glycogen with different architectures: GlgA1 yields denser, highly branched glycogen, whereas GlgA2 synthesizes longer, less‐branched chains.
Kenric Lee, Dimitrios Bekiari, Sofia Doello, Karl Forchhammer   +3 more
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 Electric Field Gradients and Hyperfine Couplings in YBa2Cu3O7

, 2001
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated.
Claxton, T. A., Meier, P. F., Plibersek, S., Renold, S., Stoll, E. P.   +4 more
core   +1 more source

First-principles calculation of mechanical properties of Si <001> nanowires and comparison to nanomechanical theory [PDF]

, 2006
We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si nanowires.
Byeongchan Lee, C. M. Lieber, H. G. Craighead, M. E. Gurtin, R. E. Rudd, R. E. Rudd, Robert E. Rudd, W. Q. Ding   +7 more
core   +2 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

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

Topological insulators from the perspective of first-principles calculations [PDF]

physica status solidi (RRL) – Rapid Research Letters, 2012
Abstractmagnified imageTopological insulators are new quantum states with helical gapless edge or surface states inside the bulk band gap. These topological surface states are robust against weak time‐reversal invariant perturbations without closing the bulk band gap, such as lattice distortions and non‐magnetic impurities.
Zhang, Haijun, Zhang, Shou-Cheng
openaire   +2 more sources

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

Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation

, 2010
The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation.
Jing Zhu, L. Xie, R. Yu, Rabe K. M., Y. L. Li   +4 more
core   +1 more source