Results 81 to 90 of about 1,209,817 (305)

Spin‐Dependent Generation of Surface‐Bound Radicals Toward Selective and Long‐Lasting Water Purification

Advanced Functional Materials, EarlyView.
This study develops a novel atomic engineering strategy to fine‐tune the spin state of α‐Fe2O3 catalysts toward a medium‐spin state, thereby modulating peroxymonosulfate activation and selectively yielding surface‐bound radicals. Compared with free radicals, surface‐bound radicals exhibit moderated oxidation potential, extended lifespan, surface ...
Shuyu Wang, Zhonglin Chen, Jimin Shen, Pengwei Yan, Jing Kang, Binyuan Wang, Shengxin Zhao, Xiaoguang Duan   +7 more
wiley   +1 more source

The Conformational Space of a Flexible Amino Acid at Metallic Surfaces

, 2020
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement
Baldauf, Carsten, Maksimov, Dmitrii, Rossi, Mariana   +2 more
core   +1 more source

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Highly Selective Adsorption of Fluorinated Gases by Porous Organic Cages – Effects of Fluorinated Side‐Chains

Advanced Materials, EarlyView.
A systematic study of a series of porous organic cages with perfluorinated alkyl side‐chains of different lengths is presented. The structure‐property relationship of the various cages on gas sorption of highly potent greenhouse gases, such as perfluorocarbons (PFCs), sulfur hexafluoride (SF6), and nitrogen trifluoride (NF3) is investigated.
Ke Tian, Wen‐Shan Zhang, Anjana Kunhumbadukka Othayoth, Moritz Philip Schuldt, Francesco Walenszus, Frank Rominger, Rasmus R. Schröder, Sven Michael Elbert, Michael Mastalerz   +8 more
wiley   +1 more source

Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study

, 2019
The incorporation of Eu into the diamond lattice is investigated in a combined theoretical-experimental study. The large size of the Eu ion induces a strain on the host lattice, which is minimal for the Eu-vacancy complex.
Haenen, Ken, Maes, Wouter, Nicley, Shannon S., Raymakers, Jorne, Vanpoucke, Danny E. P.   +4 more
core   +1 more source

Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts [PDF]

, 2014
Rational design of molecules and materials usually requires extensive screening of molecular structures for the desired property. The inverse approach to deduce a structure for a predefined property would be highly desirable, but is, unfortunately, not ...
Reiher, Markus, Weymuth, Thomas
core   +1 more source

Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2017
In the anion of the title salt hydrate, H5N2+·C7H5N2O4−·2H2O, the carboxylate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10) and 8.04 (9)°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15)°.
Jámes L. Wardell, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
openaire   +3 more sources

Catechol Derivative‐Based Bioadhesives: Molecular Design for Precision Medical Adhesion

Advanced Science, EarlyView.
This study utilizes tree‐inspired side‐chain engineering to graft five catechol derivatives onto PVA, systematically revealing how side‐chain length and substituents regulate adhesion and cohesion properties. Among them, the PVA‐CA patch demonstrates superior tissue adhesion, biocompatibility, and promotes regeneration, establishing a programmable ...
Xueyu Wang, Zixin Yang, Shan Wang, Weiwei Tan, Zhirui He, Qinyu Duan, Huanan Wang, Tao Chen, Shanshan Hu   +8 more
wiley   +1 more source

Accurate interaction energies at DFT level by means of an efficient dispersion correction

, 2009
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evaluation
Alisa Krishtal, András Olasz, Christian Van Alsenoy, Kenno Vanommeslaeghe, Koch W., Paul Geerlings, Tamás Veszprémi, Xu X.   +7 more
core   +1 more source

Invariom-model refinement and Hirshfeld surface analysis of well-ordered solvent-free dibenzo-21-crown-7 [PDF]

, 2017
Crown ethers and their supra­molecular derivatives are well-known chelators and scavengers for a variety of cations, most notably heavier alkali and alkaline-earth ions.
Kohl, Julia, Wiedemann, Dennis
core   +1 more source