Results 71 to 80 of about 114,906 (245)

Polyimide‐Linked Hexaazatriphenylene‐Based Porous Organic Polymer with Multiple Redox‐Active Sites as a High‐Capacity Organic Cathode for Lithium‐Ion Batteries

Advanced Materials, EarlyView.
A high‐capacity polyimide‐linked porous organic polymer (HAT‐PTO) incorporating numerous redox‐active centers is synthesized via a hydrothermal reaction, delivering a high theoretical capacity of 484 mAh g−1. In situ hybridization with carboxyl‐functionalized multiwalled carbon nanotubes enhances conductivity and stability, achieving 397 mAh g−1 at C ...
Arindam Mal, Jonathan Caroni, Asia Patriarchi, Olivera Luzanin, Rafael Ramos, Jan Bitenc, Manuel Melle‐Franco, Manuel Souto   +7 more
wiley   +1 more source

DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied aryldimesityl borane(DMB) derivative calculated.

, 2014
aΔ(HOMO)  = E(HOMO DMB derivative) – E(HOMODMB),bΔ(LUMO)  = E(LUMO DMB derivative) – E(HOMODMB),cIp = E+(G)0- E0(G)0 and dEA(eV)  = E-(G)0- E0(G)0.DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied ...
Altaf Hussain Pandith (625477), Nasarul Islam (625476)   +1 more
core   +1 more source

HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

, 2021
Photosensitization analyses of models of (-HC = CH-)(n) assisted coronene-cytosine complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work by performing density functional theory (DFT) calculations.
Mirzaei, M., Saedi, A., Rasouli, A. H.
core   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source

Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2019
In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the
Elahe Rajaeian
doaj  

Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook

Advanced Materials, EarlyView.
Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain, Xian'e Li, Mats Fahlman, Olle Inganäs, Koen Vandewal, Feng Gao   +5 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

Role of the Recombination Zone in Organic Light‐Emitting Devices

Advanced Materials, EarlyView.
This review summarizes the critical role of the recombination zone in organic light‐emitting diodes (OLEDs). We highlight that broadening the recombination zone in OLEDs based on emissive layers with balanced charge transport and high photoluminescence quantum yields provides a promising route toward achieving both long operational lifetime and high ...
Yungui Li, Karl Leo
wiley   +1 more source

2D MOF with Intrinsic Porosity for Colorimetric Volatile Organic Compounds (VOCs) Detection

Advanced Materials, EarlyView.
An uncommon 2D MOF with intrinsic in‐plane porosity that can be mechanically exfoliated undergoes a distinct and reversible colour change upon exposure to various volatile organic compounds. ABSTRACT In this work, we report an uncommon 2D metal–organic framework (MOF) with intrinsic in‐plane porosity that undergoes a distinct and reversible colour ...
Sergio R. Gamarra, Alberto Fernández‐Alarcón, Joaquín Calbo, Enrique Ortí, Guillermo Mínguez Espallargas   +4 more
wiley   +1 more source

HOMO and LUMO energies and natural population analysis charges from DFT^a.

, 2016
HOMO and LUMO energies and natural population analysis charges from DFTa.
Stefan Mebs (1455724), Michael Haumann (1455718), Sandra E. Hennig (3158502), Sebastian Goetzl (3158499), Peer Schrapers (1625575), Holger Dobbek (25368), Holger Dau (1625578)   +6 more
core   +1 more source