Results 41 to 50 of about 49,207 (274)

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

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 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

Electronic and optical properties of families of polycyclic aromatic hydrocarbons: a systematic (time-dependent) density functional theory study

, 2011
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics.
A. Mattoni, Anthony, Anthony, Bauernschmitt, Becke, Brédas, Cai, Cappellini, Casida, Castro, Cave, Curl, De Angelis, Deleuze, Dessent, Devos, Dierksen, Dreizler, Dreuw, Dreuw, G. Cappellini, G. Malloci, G. Mulas, Godby, Grimme, Görling, Halik, Handy, Hirata, Hirata, Hirata, Huang, Iikura, Jacquemin, Jacquemin, Jacquemin, Jacquemin, Jiang, Jones, Kadantsev, Kamiya, Kan, Karabunarliev, Karak, Kato, Kato, Langhoff, Lee, Lunch, Maitra, Malloci, Malloci, Malloci, Mallory, Marques, Marques, Martin, Murphy, Nguyen, Niehaus, Parac, Perdew, Pope, Pérez-Jiménez, Rehwagen, Rienstra-Kiracofe, Sancho-García, Sancho-García, Sato, Shida, Shida, Shiyanovskaya, Sobolewski, Tawada, Tielens, Tielens, Tozer, Tozer, Tschurl, Valiev, Vosko, Wiberg, Wiberg, Wong, Wong, Yabana, Yoo   +86 more
core   +1 more source

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

Advanced Functional Materials, EarlyView.
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

On-the-fly computation of frontal orbitals in density matrix expansions

, 2017
Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they are needed.
Kruchinina, Anastasia, Rubensson, Emanuel H., Rudberg, Elias   +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

Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution

International Journal of Electrochemical Science, 2014
The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method.
Shuangkou Chen, Bai He, Yuanzhi Liu, Yue Wang, Jianfang Zhu   +4 more
doaj   +1 more source