Results 111 to 120 of about 1,209,817 (305)

Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthraquinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the molecules are linked by
Sofia Zazouli, Mohammed Chigr, Ahmed Jouaiti, Nathalie Kyritsakas, El Mostafa Ketatni   +4 more
doaj   +1 more source

Crystal structure, Hirshfeld surface analysis, conduction mechanism and electrical modulus study of the new organic–inorganic compound [C8H10NO]2HgBr4

RSC Advances
There has been a lot of interest in the development of a novel hybrid material based on mercury that has fascinating structural properties. In this paper, single crystals of [C8H10NO]2HgBr4 was successfully synthesized by the slow evaporation method at ...
S. Chkoundali, I. Garoui, W. Trigui, A. Oueslati   +3 more
semanticscholar   +1 more source

Crystal structure and Hirshfeld surface analysis of 5-hydroxypentanehydrazide

Acta Crystallographica Section E Crystallographic Communications
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1).
Guilherme Augusto Justen, José Severiano Carneiro Neto, Francielli Sousa Santana, Maria Leiriane Batistel Ribas, Felipe Gomes da Silva de Paula, Priscila Paola Dario, Marcelo Gonçalves Montes D'Oca   +6 more
openaire   +3 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

Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability [PDF]

, 2014
C
Ayers, Paul W, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +3 more
core   +1 more source

Adsorption and absorption of Boron, Nitrogen, Aluminium and Phosphorus on Silicene: stability, electronic and phonon properties

, 2013
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms.
Partoens, Bart, Peeters, François M., Sivek, Jozef, Şahin, Hasan   +3 more
core   +1 more source

AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry

Angewandte Chemie, Volume 138, Issue 5, 28 January 2026.
AIMNet2‐NSE enables accurate modeling of open‐shell radical chemistry through neural spin‐charge equilibration (NSE). This machine learning interatomic potential predicts radical reaction energies, barriers, and spin‐crossing events with near‐DFT accuracy while offering five orders of magnitude computational speedup, making high‐throughput exploration ...
Bhupalee Kalita, Roman Zubatyuk, Dylan M. Anstine, Maike Bergeler, Volker Settels, Conrad Stork, Sebastian Spicher, Olexandr Isayev   +7 more
wiley   +2 more sources

Synthesis, characterization, X-ray crystal structure and Hirshfeld surface analysis of Ni(II) complex of 1,2-bis(pyridin-2-ylmethylene)hydrazine [PDF]

, 2022
Meman Sahu, Amit Kumar Manna, Dinesh De, Goutam Kumar Patra   +3 more
openalex   +1 more source

Uncovering the Interaction Nature of Solvation Shell for Transition‐Metal‐Based Aqueous Batteries

EcoEnergy, EarlyView.
Multiscale analyses are adopted to demystify the interaction and regularize the mechanism of ligand regulation for solvation by the methods of quantum chemistry, molecular dynamics, and wavefunction analyses. ABSTRACT Transition‐metal‐based aqueous batteries, particularly iron and zinc‐based systems, have emerged as promising candidates for energy ...
Yuxi Song, Zecheng Nie, Shuangbin Zhang, Yuling Chen, Jingya Wang, Chao Liu, Bin Luo, Pengyu Dong   +7 more
wiley   +1 more source

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