Results 71 to 80 of about 527,698 (329)

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

Experimental, DFT study, and in silico molecular docking investigations of dichlorodiphenyltrichloroethane against human estrogen receptor alpha

Eclética Química, 2022
Advanced computational tools allowed to study a pure commercial sample of dichlorodiphenyltrichloroethane (DDT) prepared in liquid phase in KBr pellets and characterized using FT-IR and GC-MS followed by the application of DDT for molecular docking ...
Tabe Ntui Ntui, Vincent Ndem Osabor, Peter Amba Neji, Michael Akomaye Akpe, John Akwagiobe Agwupuye, Stephen Adie Adalikwu, Terkumbur Emmanuel Gber, Bitrus Hyelavalada Andrew, Uduak Ugbaja   +8 more
doaj   +1 more source

The behavior of f-levels in HCP and BCC rare-earth elements in the ground state and in XPS and BIS spectroscopy from density-functional theory

, 2014
The electronic structures of rare-earth elements in the HCP structure, and Europium in the BCC structure, are calculated by use of density-functional theory, DFT.
Jarlborg, T.
core   +2 more sources

DFT: A Theory Full of Holes? [PDF]

Annual Review of Physical Chemistry, 2015
This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the
Kieron Burke, David Gross, Aurora Pribram-Jones   +2 more
openaire   +5 more sources

Off‐Stoichiometry Engineering of the Electrical and Optical Properties of SrNbO3 Using Oxide Molecular Beam Epitaxy

Advanced Functional Materials, EarlyView.
The plasma edge of transparent conducting oxide SrNbO3 shifts from ∼2 eV in the visible range to 1.37 eV in the near‐infrared region by off‐stoichiometry using the vacancy sites as quasi‐substitutional virtual elements. This work advances the stoichiometry engineering of perovskite oxides using oxide molecular beam epitaxy, allowing synthesis beyond ...
Jasnamol Palakkal, Alexey Arzumanov, Ruiwen Xie, Zhiyuan Li, Niloofar Hadaeghi, Thomas Wagner, Tianshu Jiang, Yating Ruan, Gennady Cherkashinin, Leopoldo Molina Luna, Hongbin Zhang, Lambert Alff   +11 more
wiley   +1 more source

Exploratory evaluation supported by experimental and modeling approaches of Inula viscosa root extract as a potent corrosion inhibitor for mild steel in a 1 M HCl solution

Open Life Sciences
The corrosion of metals poses a threat to the economy, the environment, and human health due to undesirable reactions and contaminated products. Corrosion inhibitors, including natural products, can play a key role in protecting metallic materials ...
Adil Mahraz Mohamed, Salim Rajae, Loukili El Hassania, Assouguem Amine, Kara Mohammed, Ullah Riaz, Bari Ahmed, Fidan Hafize, Laftouhi Abdelouahid, Mounadi Idrissi Amine, Hammouti Belkheir, Rais Zakia, Taleb Mustapha   +12 more
doaj   +1 more source

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Jurnal Kimia Sains dan Aplikasi, 2019
The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out.
Muhamad Imam Muslim, Sudarlin Sudarlin
doaj   +1 more source

A simplified density functional theory method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate

, 2013
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented.
Persson, Mats, Scivetti, Ivan
core   +2 more sources

Control of Ferromagnetism of Vanadium Oxide Thin Films by Oxidation States

Advanced Functional Materials, EarlyView.
The nonstoichiometric VOx exhibits a distinct ferromagnetic hysteresis loop and demonstrates a high magnetic susceptibility (χ=dMdH$ = \frac{{dM}}{{dH}}\;$∼10). Micromagnetic simulations show the results of the “partial volume fraction ferromagnetic phase model” for VOx/Co/Pt structure.
Kwonjin Park, Jaeyong Cho, Soobeom Lee, Jaehun Cho, Jae‐Hyun Ha, Jinyong Jung, Dongryul Kim, Won‐Chang Choi, Jung‐Il Hong, Chun‐Yeol You   +9 more
wiley   +1 more source