Results 31 to 40 of about 24,268 (256)

Investigation of Nickle Nanoclusters Properties by Density Functional Theory [PDF]

International Journal of New Chemistry, 2018
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT).
Aram Ghaempanah, Darioush Sharafie
doaj   +1 more source

Tuning the HOMO–LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design

, 2017
Functionalized diamondoids show great potential as building blocks for various new optoelectronic applications. However, until now, only simple mono and double substitutions were investigated.
Jos L. Teunissen (1911856), Freija De Vleeschouwer (1973344), Frank De Proft (555123)   +2 more
core   +1 more source

Computational study of the energy gap of benzenoid hydrocarbons through topological descriptors [PDF]

, 2023
LAUREA MAGISTRALELa comprensione del legame tra le caratteristiche topologiche e le proprietà elettroniche dei materiali è di primaria importanza. In questa Tesi, l’analisi è focalizzata sul gap HOMO-LUMO di idrocarburi benzenoidi aromatici, che sono ...
D'Ausilio, Noemi Carol
core  

Natural Bone‐Derived Ceramic Scaffolds Functionalized with Chitosan‐Gold, Chitosan‐Magnesium, and Chitosan‐Zinc for Enhanced Antibacterial Activity

Advanced Engineering Materials, EarlyView.
This study reports the development of antibacterial ceramic scaffolds derived from natural bovine bone. The bones were processed through sequential boiling and hydrogen peroxide treatment to remove organic matter, producing porous, mineral‐rich scaffolds.
Mohamad Hassan Taherian, Anh Thi Le, Anh Thi Van Le, Dung My Thi Dang, Tin Chanh Duc Doan, Chien Mau Dang, Martin Bolduc   +6 more
wiley   +1 more source

Ring and Linear Structures of CdTe Clusters

Quantum Reports
We report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubbard ...
Andrii Kashuba, Ihor Semkiv, Myron Rudysh, Hryhorii Ilchuk, Pavlo Shchepanskyi   +4 more
doaj   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

STRUCTURAL AND ELECTRONIC PROPERTIES OF CuO, CuO2 AND Cu2O NANOCLUSTERS – A DFT APPROACH

Medžiagotyra, 2015
The realistic structures of CuO, CuO2 and Cu2O were completely optimized using density functional theory approach. The different structures were optimized to study the structural stability, dipole moment, point symmetry, HOMO-LUMO gap, ionization ...
Chandiramouli RAMANATHAN, Sriram SUBRAMANIAN, Rubalya VALANTINA   +2 more
doaj   +1 more source

Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity

, 2016
We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO−LUMO gap larger than the well-known tetrahedral cluster Au20the 3D metal cluster with a very large ...
Xiao Cheng Zeng (1273674), Satya Bulusu (1280157), Yi Gao (112914)   +2 more
core   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Computational study of optical properties, and enantioselective synthesis of di-substituted esters of hydantoic and thiohydantoic acids

Zanco Journal of Pure and Applied Sciences, 2020
     The title compounds with different optically active substituted ester of hydantoic and thiohydantoic were synthesized by the reaction of corresponding enantio-pure amino acids methyl ester hydrochloride with phenylisocyanate/thiocyanate in the ...
Hiwa Omer Ahmad
doaj   +3 more sources