Synthesis and Crystalline Structure of Zinc Complexes with Antihypertensive Drug Lisinopril by Márcia C. de Souza, Luan F. Diniz, Chris H. J. Franco, Renata Diniz

“…In vitro, the coordination of lisinopril occurs only by an oxygen atom of the central carboxylate group. LISZn2 forms a one-dimensional (1D) coordination polymer and presents disorder atoms in its unit cell.…”
Get full text

The Substitution Effect on Reaction Enthalpies of Antioxidant Mechanisms of Juglone and Its Derivatives in Gas and Solution Phase: DFT Study by Aymard Didier Tamafo Fouegue, Désiré Bikélé Mama, Julius Numbonui Ghogomu, Younang Elie, Marie-Annie Etoh

“…Three major antioxidant mechanisms (hydrogen atom transfer (HAT), single electron transfer-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET)) have been investigated in five solvents and in the gas phase. …”
Get full text

The Dynamical Casimir Effect in quasi-one-dimensional Bose condensates: the breathing ring by Tettamanti, Manuele, Parola, Alberto

“…We present a detailed investigation of one of the cleanest examples where it is possible to detect the “analog” Dynamical Casimir Effect in a Bose–Einstein condensate: an ultracold atom gas in toroidal confinement. The analytical solution of the time dependent Gross–Pitaevskii equation allows to follow the time evolution of the phonon spectrum and shows that periodic oscillations of the ring radius do not induce modulations in the density profile but give rise to the mixing of clockwise and anticlockwise modes, leading to the creation of pairs of entangled phonons in a squeezed vacuum state, if the drive frequency equals twice the frequency of the phonon mode. …”
Get full text

Mercury Monohalides as Ligands in Transition Metal Complexes by Matteo Busato, Jesús Castro, Domenico Piccolo, Marco Bortoluzzi

“…The attention is focused on complexes and clusters where the {Hg-Y} fragment, where Y represents a halide atom, interacts with transition metals. Most of the structurally characterized derivatives are organometallic compounds where the transition metals belong to the Groups 6, 8, 9 and 10. …”
Get full text

Graphene and its derivatives (GO, rGO and GQD): a comprehensive review of their role in combating COVID-19 by Spandan Guha, Shanta Chakrabarty

“…Its diverse applications, coupled with ongoing research, paint a compelling picture of a future where one atom at a time, graphene rewrites the narrative of viral defense.…”
Get full text

Effects of chromophore interaction in the spectroscopy of ketocyanine dyes with a central pyranone or pyridone fragment by Ludmila A. Shvedova, Alexander S. Tatikolov, Vladimir I. Sklyarenko, Zhanna A. Krasnaya

“…It was found that replacement of bridging O atom with NMe group suppresses the chromophore interaction in the cross-conjugated ketone and corresponding tridecamethine salt. …”
Get full text

Effect of Glycoconjugation on Cytotoxicity and Selectivity of 8-Aminoquinoline Derivatives Compared to 8-Hydroxyquinoline by Gabriela Pastuch-Gawołek, Julia Szreder

“…In this study, our objective was to improve the selectivity of glycoconjugates by replacing the oxygen atom with nitrogen by substituting the 8-HQ moiety with 8-aminoquinoline (8-AQ). …”
Get full text

3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-benzo[d]imidazol-3-ium bromide by Halliru Ibrahim, Sizwe J. Zamisa, Muhammad D. Bala, Pinkie Ntola, Holger B. Friedrich

“…Additionally, C—H...O hydrogen bonds between the phenyl group and hydroxyl oxygen atom create a two-dimensional supramolecular network extending diagonally in the crystallographic bc plane.…”
Get full text

Laser-induced degradation of organophosphorus compounds by Polonca Trebše, Mladen Franko

“…This transformation involves oxidation of the sulphur atom to the sulphate anion.…”
Get full text

Dispersive Sweatt Model for Broadband Lens Design with Metasurfaces by Weiyu Chen, Ko-Han Shih, C. Kyle Renshaw

“…We introduce a new dispersive Sweatt model (DSM) that can describe meta-atom (MA) dispersion, which has material and geometric contributions in addition to diffraction. …”
Get full text

Kinetic pH Titration to Predict the Acid and Hydrothermal Conditions for the Hydrolysis of Disaccharides: Use of a Microcapillary System by Toshinori Shimanouchi, Ryota Mano, Yu Yoshioka, Ayaka Fukuda, Kyung-Min Park, Yukitaka Kimura

“…Finally, the calculation of the electron density around the oxygen atom of the glycosidic bond between saccharides was found to roughly predict the pHamb value required for the progression of hydrolysis.…”
Get full text

A modular approach to catalytic stereoselective synthesis of chiral 1,2-diols and 1,3-diols by Sheng Xu, Yuanyuan Ping, Yinyan Su, Haoyun Guo, Aowei Luo, Wangqing Kong

“…Catalytic asymmetric synthesis of optically pure 1,n-diols from bulk chemicals in a highly stereoselective and atom-economical manner remains a formidable challenge. …”
Get full text

Aurophilic interaction-based aggregation of gem-digold(I) aryls towards high spin-orbit coupling and strong phosphorescence by Xiao-Yi Zhai, Liang Zhao

“…Abstract Luminescent gold(I) compounds have attracted intensive attention due to anticipated strong spin-orbit coupling (SOC) resulting from heavy atom effect of gold atoms. However, some mononuclear gold(I) compounds are barely satisfactory. …”
Get full text

Collision Frequency and Energy Transfer Rate in e–He Scattering by Yeldos Seitkozhanov, Karlygash Dzhumagulova, Erik Shalenov, Murat Jumagulov

“…Using the optical interaction potential between an electron and a helium atom, we have calculated the momentum-transfer cross-section, collision frequency, and energy transfer rate during elastic electron–helium scattering, focusing on energies up to the ionization threshold of helium (24.6 eV). …”
Get full text

Mineral Plastics and Gels from Multi‐Arm Ionomers by Neta Shimony, Adi Gross, Boaz Mizrahi

“…A 4‐arm poly(acrylic acid) is synthesized via atom transfer radical polymerization and is reacted with divalent calcium ions to obtain semi‐liquid hydrogel or degradable plastic when dried. …”
Get full text

A Multidisciplinary Investigation to Determine the Structure and Source of Dimeric Impurities in AMG 517 Drug Substance by Maria Victoria Silva Elipe, Zhixin Jessica Tan, Michael Ronk, Tracy Bostick

“…One impurity had an additional sulfur atom incorporated into its structure relative to the other impurity. …”
Get full text

Thio-modified trianglimines, a novel group of chiral macrocyclic compounds of high structural dynamics by Natalia Prusinowska, Agnieszka Czapik, Joanna Szymkowiak, Marcin Kwit

“…Unexpectedly, the aromatic fragments attached to the sulfur atom have less impact on ECD spectra, visible only in particular spectral regions. …”
Get full text

Zn(II) and Fe(II) complexes of  2,4-dinitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene] amino] aniline: synthesis, characterization and In Silico SARS-CoV-2 inhibition studies by K. O. Eberendu, J. I. Iheanyichukwu, O. M. Mac-kalunta, C. I. Nwankwo, I. E. Otuokere, J. C. Nnaji

“…The octahedral geometry of the complexes was further supported by the spectral methods, with coordination proceeding through two nitro groups, two chloride atoms, an NH group, and an azomethine nitrogen atom. …”
Get full text

Towards a full understanding of water splitting in photosynthesis by James Barber

“…The water splitting process takes place at a catalytic centre composed of 4 Mn atoms and the reactions involved are chemically and thermodynamically challenging. …”
Get full text

Martini compatible coarse-grained model of polyethylenimine for pulmonary gene delivery by Graham Lunt, Niloofar Hashemi, Subhamoy Mahajan, Tian Tang

“…The non-bonded parameters are validated by comparing all-atom (AA) and CG potential of mean force (PMF) curves, where the root-mean-square deviations between the AA and CG PMF curves are shown to be comparable to or smaller than those reported in Martini literature.…”
Get full text