Results 121 to 130 of about 1,206,495 (293)

Annealing Relaxation of Ultrasmall Gold Nanostructures

, 2014
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from macroscopic gold ...
Chaban, Vitaly
core   +1 more source

Bis[bis(N-2-hydroxyethyl,N-isopropyl-dithiocarbamato)mercury(II)]2: crystal structure and Hirshfeld surface analysis [PDF]

, 2016
The presence of both κ2-chelating and μ2,κ2-tridentate bridging dithiocarbamate ligands in centrosymmetric {Hg[S2CN(iPr)CH2CH2OH]2}2 (1) leads to globular aggregates that are linked into a three-dimensional architecture via hydroxyl-O–H···O(hydroxy ...
Jotani, Mukesh M., Tan, Yee Seng *, Tiekink, Edward R. T. *   +2 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of novel pyrazole derivatives [PDF]

Acta Crystallographica Section A Foundations and Advances, 2017
New pyrozole derivatives, 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carboxamide (I) and 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (II) are synthesized. These compounds were characterized using elemental analyses, ¹H NMR, ¹³C NMR and mass spectral studies ...
Karthik Kumara, S. Naveen, N. K. Lokanath   +2 more
openaire   +1 more source

Dual‐State Photophysical Modulation via Bifurcated Hydrogen Bonding in a U‐Shaped Dipyridophenazine‐Cored Donor‐π‐Acceptor‐π‐Donor Fluorophore

Chemistry – A European Journal, EarlyView.
A donor–π–acceptor–π–donor (D–π–A–π–D) fluorophore bearing a U‐shaped dipyridophenazine core forms bifurcated hydrogen bonds with neutral donors such as sulfonamides or water. This interaction modulates both ground and excited states, enabling red‐shifted emission and enhanced photoluminescence in solution and solid state.
Kimiya Takei, Shunsuke Kobashi, Divya, Norimitsu Tohnai, Satoshi Minakata, Yoichi Kobayashi, Piotr de Silva, Youhei Takeda   +7 more
wiley   +1 more source

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

, 2016
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh, Frisch M. J., Louis Vanduyfhuys, Michel Waroquier, Paul W. Ayers, Steven Vandenbrande, Toon Verstraelen, Veronique Van Speybroeck   +7 more
core   +2 more sources

Electrochemical Water Oxidation Mechanisms Involving Macrocyclic Copper(II) Complexes: Ligand Ring Size Effects on Catalytic Cycles

ChemPhysChem, EarlyView.
The ring size of the ligand strongly influences electronic properties, steric effects, and coordination modes of key intermediates. Both catalysts show similar energy barriers for OO bond formation, but [Cu(12‐TMC)]2+ exhibits more complex mechanisms due to ligand reorganization.
João Pedro C. S. Neves, Roberto Rivelino, Tiago Vinicius Alves, Vitor H. Menezes da Silva   +3 more
wiley   +1 more source

Contact Electrification via Redox‐Active Molecules

Angewandte Chemie, Volume 138, Issue 1, 2 January 2026.
We present a novel molecular design strategy to perform electronic charge transfer during contact electrification by functionalizing surfaces with redox‐active organic molecules. To elucidate and quantify the underlying molecular‐level electron transfer processes, we combine X‐ray photoelectron spectroscopy, electrochemical analysis, density functional
Nisha Ranjan, Zohreh Izadi, Philipp Gaiser, María B. Camarada, Rekha Sharma, Andrej Weber, Michael Daub, Qiwei Hu, Michael Fiederle, Leonard Mayrhofer, Michael Moseler, Anna Fischer, Michael Walter, Birgit Esser, Bizan N. Balzer   +14 more
wiley   +2 more sources

Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodophenyl)imino]methyl}-6-methylphenol

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C14H12INO, was synthesized by condensation of 2-hydroxy-3-methylbenzaldehyde and 2-iodoaniline, and crystallizes in the orthorhombic space group P212121.
Sevgi Kansiz, Tuggan Agar, Necmi Dege, Onur Erman Dogan, Ruby Ahmed, Eiad Saif   +5 more
doaj   +1 more source

Super-Nernstian Shifts of Interfacial Proton-Coupled Electron Transfers : Origin and Effect of Noncovalent Interactions [PDF]

, 2015
The support of the University of Aberdeen is gratefully acknowledged. C.W. acknowledges a summer studentship from the Carnegie Trust for the Universities of Scotland. E.P.M.L.
Andreu, Rafael, Cabello, Gema, Calvente, Juan Jose, Cuesta, Angel, Leiva, Ezequiel P. M., Velez, Patricio, Wildi, Christopher, Zoloff Michoff, Martin E   +7 more
core   +2 more sources

Modulating the Favored Emissive State of Functionalized Phenoxazines in Both Solution and the Solid State

ChemPhotoChem, EarlyView.
A library consisting of five terephthalonitrile‐based phenoxazines was prepared. Different donor/acceptor functionalization dominates the preferred environment for emission, either in solution, the solid state, or both. Absorption and emission wavelengths correlate with the Hammett parameter σp of the substituents.
Alexander Huber, Lea Höfmann, Sophia Felicitas Stadtfeld, Christoph Wölper, Oleg Prymak, Kenneth E. Maly, Fabio Rizzo, Jens Voskuhl   +7 more
wiley   +1 more source