Results 91 to 100 of about 258,611 (317)

DFT/TD-DFT investigations on photovoltaic properties of N-Phenyl-N-(thiophen-2-yl)-1H-Pyrrol-2-amine and N,N-diphenylthiophen-2-amine based hexatriyne-thiophene Dye-sensitizers for DSSCs

Mongolian Journal of Chemistry
The optoelectronic and charge transfer properties of dyes containing N,N-diphenylthiophen-2-amine (NBBT) or N-phenyl-N-(thiophen-2-yl)-1H-pyrrol-2-amine (NTPA) as donor were computationally studied using density functional theory (DFT) and time dependent-
Kehinde Gabriel Obiyenwa, Abimbola Modupe Olatunde, Dayo Felix Latona, Willaim Ojoniko Anthony, Pelumi Gabriel Adebayo, Banjo Semire   +5 more
doaj   +1 more source

DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters

, 2019
The Mexican enhanced genetic algorithm has been used to study the structural and energetic properties of Pd, Ni, and Ni–Pd nanocluster structures with 3–10 atoms.
Alejandra Granja-DelRío (6817109), Heider A. Abdulhussein (7518083), Roy L. Johnston (1291686)   +2 more
core   +1 more source

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

, 2022
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.
Ilaria, Ciofini, Giovanni, Vignale, Andrew, Teale, Thomas, Frauenheim, Matthias, Scheffler, Jianwei, Sun, Alberto, Vela, Alexei, Arbuznikov, Balint, Aradi, Elisa, Rebolini, Nikitas, Gidopoulous, Mathieu, Lewin, Pina, Romaniello, Henry, Chermette, Lucia, Reining, Adrienn, Ruzsinszky, Tomasz, Wesolowski, Eric, Cances, Neepa, Maitra, Emmanuel, Fromager, Frank, De Proft, Pascal, Pernot, Patrizia, Calaminici, Caludia, Draxl, Peter, Schwerdtfeger, Jiali, Gao, Anna, Krylov, Peter, Gill, John, Dobson, Paul, Geerlings, Sam, Trickey, Patricio, Fuentealba, Erin, Johnson, Martin, Kaupp, Pierre-Francois, Loos, Trygve , Helgaker, Paul, Ayers, Carsten, Ullrich, Simen, Kvaal, Emily, Carter, Andreas, Gorling, Andre, Laestadius, Evert Jan, Baerends, Oleg, Gritsenko, Robert , Jones, Andreas, Koster, Vincenzo, Barone, Katarzyna, Pernal, Andreas, Savin, Mel, Levy, Daniel, Crawford, Stefan , Grimme, Hans Jorgen, Jensen, Carlo, Adamo, David, Tozer, TIm, Gould, Pratim, Chattaraj, Shubin, Liu, John , Perdew, Erik, Tellgren, Leeor, Kronik, Paola, Gori-Giorgi, Piotr, Piecuch, Giulia, Galli, Frank, Neese, Viktor, Staroverov, Dennis, Salahub, Xin, Xu, Laura, Gagliardi, Weitao, Yang   +69 more
core   +1 more source

Dual‐Salt Carbothermal Shock Strategy Enabling Ultrafast and Sustainable Regeneration of Spent LiFePO4 Cathode Materials

Advanced Functional Materials, EarlyView.
Lithium iron phosphate (LFP) accounts for over 50% of the global cathode market, underscoring the need for efficient recycling and regeneration. We propose a dual‐salt carbothermal shock (CTS) strategy using LiI and NaI to in situ repair Li vacancies.
Yanjuan Li, Zhongou Yang, Junhui Cai, Yiran Li, Zhenzhen Wu, Zhouyang Long, Xiao Yan, Shanqing Zhang   +7 more
wiley   +1 more source

Unraveling the Antioxidant Potential of Tectochrysin: A Quantum Chemical Approach to Radical Scavenging Mechanisms

Cumhuriyet Science Journal
In this study, we conducted a comprehensive quantum chemical investigation to elucidate the antioxidant mechanisms of tectochrysin via hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton loss
Dilara Özbakır Işın, Şaban Erdoğan
doaj   +1 more source

Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita, Lucas R. L. Norg, Patrick Diederen, Clint van Hoesel, Christ H. L. Weijtens, Peter A. Bobbert, Reinder Coehoorn   +6 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis, and DFT and molecular docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate

Acta Crystallographica Section E: Crystallographic Communications
In the title compound, C25H17NO3, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benzyloxy group is −174.8 (2)° establishing an anti-type conformation.
Mahadevaiah Harish Kumar, Shivakumar Santhosh Kumar, Hirehalli Chikkegowda Devarajegowda, Hosapalya Thimmaiah Srinivasa, Bandrehalli Siddagangaiah Palakshamurthy   +4 more
doaj   +1 more source

DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties

, 2021
Alloying of noble metals is lately being explored as a way to tune the optical and plasmonic properties of metal nanostructures. In order to rationally modulate properties by alloying, there is a need to fundamentally understand how the composition ...
Jordi Sancho-Parramon, Jordi Sancho-Parramon (2041435), Matej Bubaš, Matej Bubaš (11608468)   +3 more
core   +1 more source

The Ni,Cd Heteroatoms‐Initiated Synergistic Tuning of Electron Configuration in Fe2VO4 Nanosheets Electrocatalysts to Profoundly Stabilize Alkaline Seawater Electrolysis

Advanced Functional Materials, EarlyView.
A Ni,Cd‐codoped Fe2VO4/NF bifunctional electrocatalyst is rationally designed for efficient seawater electrolysis. Synergistic effect modulates electron configuration, optimizes intermediates adsorption, stabilizes high‐valence Fe/V sites, and repels chloride ions to suppress corrosion and side reactions, thus contributing to performance improvement of
Weiguo Huang, Bin Fang, Tao Meng, Xiaodong Chen, Ya Chen, Xin Gao, Fei Liang, Hongchao Sun, Jiangmin Zou, Chao Yuan, Yuanyuan Shao, Peiyi Ji, Yangang Wang, Lifeng Cui, Guoxiu Wang, Duu‐Jong Lee   +15 more
wiley   +1 more source

Structural and Mechanical Properties of Orthorhombic Libeh3: AB-Initio Study

Annals of West University of Timisoara: Physics
The structural parameters and the elastic properties of orthorhombic LiBeH3 material were predicted theoretically using the density functional theory (DFT).
Rahrah M., Lebga N., Latreche A., Daoud S., Benmakhlouf A.   +4 more
doaj   +1 more source