Results 91 to 100 of about 19,276 (249)

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

Elucidation of molecular structure and electronic properties of efavirenz monomer and dimer using DFT and Hirshfeld surface analysis

Discover Applied Sciences
Efavirenz, an antiviral medication for HIV, is known for its significant binding to inhibit HIV-1 reverse transcriptase. In this study, we highlighted the structural and electronic properties of both the monomer and dimer through computational ...
Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi   +2 more
doaj   +1 more source

How to construct a coordinate representation of a Hamiltonian operator on a torus [PDF]

, 1995
The dynamical system of a point particle constrained on a torus is quantized \`a la Dirac with two kinds of coordinate systems respectively; the Cartesian and toric coordinate systems.
Ishikawa, S., Miyazaki, T., Yamamoto, K., Yamanobe, M.   +3 more
core   +2 more sources

Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclopropyl-N-(2-hydroxyethyl)-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide [PDF]

, 2021
Nazariy T. Pokhodylo, Yurii Slyvka, Volodymyr Pavlyuk   +2 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

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

Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnII atom exists within a NS4 donor set defined by two chelating dithiocarbamate ligands and a pyridyl-N atom derived from a terminally bound 4-pyridinealdazine ligand.
Grant A. Broker, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
doaj   +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

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

Mercury(II)‐Triggered Oxidase‐Like Activity of CoSe2@Au NPs for Dual‐Mode Detection in Food

Food Frontiers, EarlyView.
ABSTRACT Owing to the strong and selective coordination with Hg2+, the high‐stable gold‐anchored cobalt selenide nanomaterials (CoSe2@Au NPs) were prepared via multi‐step wet chemical synthesis method for the dual‐mode sensing of Hg2+ in food samples. The interplay between the 3d orbital of Co and the 6s orbital of Hg can enhance the binding ability of
Jingkang Wang, Zongda Li, Youning Zhang, Mingping Shen, Xuefeng Yin, Yanfei Yan, Minwei Zhang   +6 more
wiley   +1 more source