Results 91 to 100 of about 114,906 (245)

Comparative studies of two vegetal extracts from Stokesia laevis and Geranium pratense: polyphenol profile, cytotoxic effect and antiproliferative activity

Open Chemistry, 2020
The localization of frontier molecular orbitals (FMOs) for LUTEOLIN: HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital).
Pirvu Lucia, Neagu Georgeta, Terchescu Iulian, Albu Bujor, Stefaniu Amalia   +4 more
doaj   +1 more source

n‐Type Polymer Radio Frequency Rectifiers Operating at 18.5 GHz

Advanced Materials, EarlyView.
Combining an n‐doped polymer semiconductor with wafer‐scale asymmetric planar electrodes featuring work function‐engineered contacts yields radio‐frequency diodes and rectifying circuits operating at up to 18.5 GHz. The devices combine scalable manufacturing with an operating frequency previously unattainable by large‐area organic electronics ...
Lazaros Panagiotidis, Filip Aniés, Yiyang Yu, Mohammed Ghadiyali, Hendrik Faber, Zhanibek Bizak, Youssef Kabri, Pavlos Tzourmpakis, Suman Mandal, Linqu Luo, Temur Maksudov, Mohamad Insan Nugraha, Harold F. Mazo‐Mantilla, Patrice Vanelle, Julie Broggi, Khaled N. Salama, Udo Schwingenschlögl, Martin Heeney, Atif Shamim, Thomas D. Anthopoulos   +19 more
wiley   +1 more source

Estimation of the HOMO-LUMO Separation

, 1980
Bounds and approximate topological formulas are derived for the -HOMO-LUMO separation of alternant and non-alternant conjugated hydrocarbons and heteroconjugated ...
Gutman, I., A. Graovac, Graovac, A., I. Gutman   +3 more
core  

New‐Era Polymer Thermoelectrics: Material Innovations, Doping Frontiers, Decoupling Strategies, and Unconventional Applications

Advanced Materials, EarlyView.
The field of polymer thermoelectrics is entering a new era, featuring breakthroughs in addressing the conventional performance disparity between p‐type and n‐type polymers, pioneering doping frontiers, and sophisticated decoupling strategies. This review explores innovations in molecular design and superior stabilities, bridging the gap from ...
Suhao Wang
wiley   +1 more source

Polyenes with maximum HOMO-LUMO gap

, 2001
On the basis of a variable neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic π system of maximum HOMO-LUMO gap is a 'comb' in which each vertex of a backbone carries a single
Fowler P. W., Caporossi G., Hansen P., Soncini A.   +3 more
core   +1 more source

Thermodynamic Limits to Molecular Doping in Conjugated Polymers: A Perspective on Phase Behavior and Miscibility

Advanced Materials, EarlyView.
Molecular doping of conjugated polymers is fundamentally constrained by thermodynamic phase behavior. This Perspective reframes doping efficiency and stability in terms of miscibility limits, binodals, and solvus boundaries, highlighting the role of effective interaction parameters and charge transfer.
Somayeh Kashani, Justin Neu, Sung‐Joo Kwon, Runqio Song, Zixuan Chen, Tajah Trapier, Paschalis Gkoupidenis, David Ginger, Wei You, Jasper J. Michels, Harald Ade   +10 more
wiley   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +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

KARAKTERISTIK STRUKTUR ELEKTRONIK KOMPLEKS RUTHENIUM DENGAN LIGAND BIPIRIDIN DAN BISPIDIN: STUDI KOMPUTASI KIMIA SEBAGAI FOTOSENSITIZER DALAM DSSC

Dalton
Penelitian ini menginvestigasi serangkaian kompleks ruthenium dengan substitusi ligand bipiridin dan bispidin yang bervariasi, untuk mengevaluasi potensinya sebagai fotosensitizer dalam sel surya tersensitisasi zat warna (DSSC).
Firmansyah Firmansyah, Ahmad Ridhay
doaj   +1 more source

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