Results 31 to 40 of about 681,871 (269)

Molecular design of orthogonal stacking system at the complex interface of HtrA PDZ domain with its peptide ligands [PDF]

Journal of the Serbian Chemical Society, 2019
The high temperature requirement A (HtrA) protease plays a crucial role in protein quality control and cell fate. The enzyme contains a catalytic protease domain and a regulatory PDZ domain; the latter determines the substrate specificity of the former ...
Zhang Dingwa, He Deyong, Pan Xiaoliang, Xu Yaping, Liu Lijun   +4 more
doaj   +1 more source

Bending modes, elastic constants and mechanical stability of graphitic systems [PDF]

, 2010
The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C44. Using state-of-the-art density functional calculations, we provide the first complete determination of their elastic constants and ...
A. Fasolino, Benedict, Blakslee, Born, Bosak, Briddon, Charlier, Charlier, Cumings, Dappe, Dappe, Dienwiebel, Evans, Fasolino, G. Savini, Girifalco, Gonze, Grimsditch, Hanfland, Hernandez, J.-C. Charlier, Kaxiras, Klimenkov, Kolmogorov, Kolmogorov, Kolmogorov, Lewis, Li, Lifshitz, M.I. Katsnelson, Mohiuddin, Mounet, Novoselov, Novoselov, Perdew, Perdew, S. Öberg, Scaffidi-Argentina, Scandolo, Schreiber, Seldin, Siegel, Suarez-Martinez, Suarez-Martinez, Tournus, Troullier, Y.J. Dappe, Yagi, Zacharia, Zhang, Zhao   +50 more
core   +2 more sources

Stacking-dependent electronic structure of trilayer graphene resolved by nanospot angle-resolved photoemission spectroscopy

, 2017
The crystallographic stacking order in multilayer graphene plays an important role in determining its electronic structure. In trilayer graphene, rhombohedral stacking (ABC) is particularly intriguing, exhibiting a flat band with an electric-field ...
Asensio, Maria C., Avila, José, Bao, Changhua, Chen, Chaoyu, Wang, Eryin, Yao, Wei, Zhou, Shuyun   +6 more
core   +2 more sources

Influence of perylenediimide–pyrene supramolecular interactions on the stability of DNA-based hybrids: Importance of electrostatic complementarity

Beilstein Journal of Organic Chemistry, 2014
Aromatic π–π stacking interactions are ubiquitous in nature, medicinal chemistry and materials sciences. They play a crucial role in the stacking of nucleobases, thus stabilising the DNA double helix.
Christian B. Winiger, Simon M. Langenegger, Oleg Khorev, Robert Häner   +3 more
doaj   +1 more source

The infrared spectra of ABC-stacking tri- and tetra-layer graphenes studied by first-principles calculations

, 2010
The infrared absorption spectra of ABC-stacking tri- and tetra-layer graphenes are studied using the density functional theory. It is found that they exhibit very different characteristic peaks compared with those of AB-stacking ones, caused by the ...
San-Huang Ke, W. A. Harrison, Xiaowei Li, Yuehua Xu   +3 more
core   +1 more source

Polytypes of long-period stacking structures synchronized with chemical order in a dilute Mg-Zn-Y alloy

, 2011
A series of structural polytypes formed in an Mg-1at.%Zn-2at.%Y alloy has been identified, which are reasonably viewed as long-period stacking derivatives of the hcp Mg structure with alternate AB stacking of the close-packed atomic layers.
Abe, E., Itoi, T., Kawamura, Y., Ono, A., Yamasaki, M.   +4 more
core   +1 more source

Chlorinated Benzo[1,2‐b:4,5‐c′]dithiophene‐4,8‐dione Polymer Donor: A Small Atom Makes a Big Difference

Advanced Science, 2021
The position of a chlorine atom in a charge carrier of polymer solar cells (PSCs) is important to boost their photovoltaic performance. Herein, two chlorinated D‐A conjugated polymers PBBD‐Cl‐α and PBBD‐Cl‐β are synthesized based on two new building ...
Pengjie Chao, Hui Chen, Mingrui Pu, Yulin Zhu, Liang Han, Nan Zheng, Jiadong Zhou, Xiaoyong Chang, Daize Mo, Zengqi Xie, Hong Meng, Feng He   +11 more
doaj   +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

Stacking for machine learning redshifts applied to SDSS galaxies

, 2016
We present an analysis of a general machine learning technique called 'stacking' for the estimation of photometric redshifts. Stacking techniques can feed the photometric redshift estimate, as output by a base algorithm, back into the same algorithm as ...
Hoyle, Ben, Paech, Kerstin, Rau, Markus Michael, Seitz, Stella, Weller, Jochen, Zitlau, Roman   +5 more
core   +1 more source

Long-Range π-π Stacking Brings High Electron Delocalization for Enhanced Photocatalytic Activity in Hydrogen-Bonded Organic Framework.

Angewandte Chemie
Unlike many studies that regulate transport and separation behaviour of photogenerated charge carriers through controlling the chemical composite, our work demonstrates this goal can be achieved through simply tuning the molecular π-π packing from short ...
An‐An Zhang, Zi-Xiang Wang, Zhi-Bin Fang, Jin-Lin Li, Tian‐Fu Liu   +4 more
semanticscholar   +1 more source