Results 41 to 50 of about 458,142 (243)

Magnetism of two-dimensional defects in Pd: stacking faults, twin boundaries and surfaces

, 2006
Careful first-principles density functional calculations reveal the importance of hexagonal versus cubic stacking of closed packed planes of Pd as far as local magnetic properties are concerned.
B. Sampedro, C. Kittel, Eduardo Anglada, Félix Yndurain, José M. Soler, Simone S. Alexandre   +5 more
core   +1 more source

Evolutionarily divergent DUF4465 domains have a common vitamin B12‐binding function

FEBS Open Bio, EarlyView.
We show that DUF4465 family proteins, widespread across bacteria from gut microbiomes, hydrothermal vents, and soil, share a common vitamin B12‐binding function. These augmented β‐jellyroll proteins bind vitamin B12 via extended loops. Our findings establish sequence‐diverse DUF4465 proteins as a widespread class of B12‐binding proteins, highlighting ...
Charlea Clarke, Michal Banasik, Rokas Juodeikis, Martin J. Warren, Richard W. Pickersgill   +4 more
wiley   +1 more source

4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}-4,5-dihydro-1H-pyrazol-1-yl)thiazole

IUCrData, 2018
In the title compound, C37H28BrClN8O, the linked chlorophenyl, pyrazolyl and thiazolyl ringss are almost coplanar, with dihedral angles of 0.6 (3)° between the chlorophenyl and pyrazolyl rings and 5.4 (3)° between the pyrazolyl and thiazolyl rings.
Gamal A. El-Hiti, Hanan A. Mohamed, Bakr F. Abdel-Wahab, Mohammad Hayal Alotaibi, Amany S. Hegazy, Benson M. Kariuki   +5 more
doaj   +1 more source

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

Crystal structure of the borabenzene–2,6-lutidine adduct

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the title compound, C12H14BN, the complete molecule is generated by a crystallographic twofold axis, with two C atoms, the B atom and the N atom lying on the rotation axis.
Lauri Kivijärvi, Matti Haukka
doaj   +1 more source

Stacking dependence of carrier transport properties in multilayered black phosphorous

, 2015
We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers).
Audiffred, M., Heine, T., Niehaus, T. A., Sengupta, A.   +3 more
core   +1 more source

Friedel oscillations responsible for stacking fault of adatoms: The case of Mg(0001) and Be(0001) [PDF]

, 2014
We perform a first-principles study of Mg adatom and adislands on the Mg(0001) surface, and Be adatom on Be(0001), to obtain further insights into the previously reported energetic preference of the fcc faulty stacking of Mg monomers on Mg(0001).
Aminpour, Maral, Ortigoza, Marisol Alcántara, Rahman, Talat S.   +2 more
core   +3 more sources

A Q‐Learning Algorithm to Solve the Two‐Player Zero‐Sum Game Problem for Nonlinear Systems

International Journal of Adaptive Control and Signal Processing, Volume 39, Issue 3, Page 566-581, March 2025.
A Q‐learning algorithm to solve the two‐player zero‐sum game problem for nonlinear systems. ABSTRACT This paper deals with the two‐player zero‐sum game problem, which is a bounded L2$$ {L}_2 $$‐gain robust control problem. Finding an analytical solution to the complex Hamilton‐Jacobi‐Issacs (HJI) equation is a challenging task.
Afreen Islam, Anthony Siming Chen, Guido Herrmann   +2 more
wiley   +1 more source

Synergistic 3D π–π networks enforce persistent foldamer configuration with tunable full-color circularly polarized luminescence

Communications Chemistry
Achieving molecular chirality with enantiostability in purely π-conjugated foldamers remains a substantial challenge due to inherently weak π-π stacking interactions and facile racemization.
Hao Hu, Qiangsheng Zhang, Ziyan Wu, Hongtao Liu, Jialin Xie, Zhenchang Wen, Weijie Chi, Jianwei Li, Chunman Jia   +8 more
doaj   +1 more source

4-(Benzo[d]thiazol-2-yl)-N,N-dimethylaniline

IUCrData, 2016
The whole molecule of the title compound, C15H14N2S, is approximately planar, with an r.m.s. deviation of 0.0382 Å from the best-fit mean plane through all 18 non-H atoms.
Yi-Wen Tang, Jing-Hang Wang, Qing-Yuan Xie, Quan Wang, Jie-Ying Wu   +4 more
doaj   +1 more source