Results 201 to 210 of about 89,778 (250)

Toward a Rational Design of Conjugated Copolymers with Oxygenated Side Chains for Boosting Thermoelectric Properties

Advanced Energy Materials, EarlyView.
The molecular design strategy that integrates both side chain and backbone engineering in diketopyrrolopyrrole‐based conjugated polymers to identify the optimal balance between doping efficiency and microstructural order is demonstrated. Comprehensive spectroscopic, electrochemical, morphological, and structural characterizations reveal that the ...
Taewoong Han, Suhui Sim, Hoimin Kim, Taewoong Yoon, Hyungju Ahn, Seungjoo Chang, Namgyu Park, Hajeong Kim, Shabaz Alam, Dongki Lee, Sungjun Park, Sungjoo Lee, Jaewon Lee, Boseok Kang   +13 more
wiley   +1 more source

Comparative Insights and Overlooked Factors of Interphase Chemistry in Alkali Metal‐Ion Batteries

Advanced Energy Materials, EarlyView.
This review presents a comparative analysis of Li‐, Na‐, and K‐ion batteries, focusing on the critical role of electrode–electrolyte interphases. It especially highlights overlooked aspects such as SEI/CEI misconceptions, binder effects, and self‐discharge relevance, emphasizing the limitations of current understanding and offering strategies for ...
Changhee Lee, Zachary T. Gossage, Shinichi Kumakura, Shinichi Komaba   +3 more
wiley   +1 more source

Rational Backbone Planarization for Doping‐Resilient Polymeric Hole Transport Materials Toward Stable and Scalable Perovskite Solar Cells

Advanced Energy Materials, EarlyView.
Incorporating divinylbenzene into PTAA‐based copolymers induces backbone planarization and promotes polaron delocalization, leading to enhanced doping resilience and stabilized electronic structure. The resulting hole‐transport material, PDVB14, maintains robust performance under high dopant concentrations and prolonged device operation, offering a ...
Chanhyeok Kim, Seung Un Ryu, Du Hyeon Ryu, Hangyeol Kim, Jeongsu Kim, Dohyun Kim, Junwoo Lee, Kyeong‐Jun Jeong, Chang Eun Song, Sung Yun Son, Minjun Kim   +10 more
wiley   +1 more source

Dual Impact of Long‐Lived Localized Carriers Induced by Restricted Hole Transfer in Organic Photovoltaics and Photocatalytic Hydrogen Evolution

Advanced Energy Materials, EarlyView.
This work clarifies why organic semiconductors perform differently in photovoltaic devices and photocatalytic nanoparticles. By examining D18:Y5 and PM6:Y6 systems, we show how aggregation, exciton lifetime, and interfacial charge transfer behavior govern energy‐conversion pathways.
Gayoung Ham, Sanghyeok An, Wooteak Jung, Hyun Min Kwon, Seonghyeon Kang, Jaehyuk Lee, Sowon Kim, Changwoo Park, Damin Lee, Young Yong Kim, Sungjin Jo, Chang Yun Son, Sae Byeok Jo, Dae Sung Chung, Hyojung Cha   +14 more
wiley   +1 more source

Beyond Descriptor‐Based AI Design: Sp2‐Hybridized Branched Side Chains Enable Pre‐Aggregation–Driven Seeding Effects in Green‐Solvent‐Processed Organic Solar Cells

Advanced Energy Materials, EarlyView.
sp2‐hybridized branched side chains are introduced as a new molecular design for NFAs, YBOV, inducing strong solution‐state pre‐aggregation. This pre‐aggregation enables universal seeding motifs, highly ordered film growth, and overcoming the intrinsic current–voltage trade‐off, achieving 19.67% efficiency via green‐solvent processing beyond descriptor‐
Seokhwan Jeong, Donghoo Won, Zhe Sun, Chihyung Lee, Jaewook Kim, Seunglok Lee, Sangjin Yang, Jieun Kim, Keonho Yoon, Dong Young Kim, Yongjoon Cho, Seung‐Jae Shin, Hee‐Seung Lee, Doo‐Hyun Ko, Changduk Yang   +14 more
wiley   +1 more source

Polyenes with maximum HOMO–LUMO gap

Chemical Physics Letters, 2001
Abstract 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 pendant edge.
Fowler P. W., Hansen P., Caporossi G., Soncini A.   +3 more
openaire   +2 more sources

HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

Main Group Chemistry, 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, Mahmoud, Rasouli, Amir Hossein, Saedi, Afsoon   +2 more
openaire   +2 more sources

Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception

Energy & Environmental Science, 2018
Electrolyte stability is governed by its oxidation and reduction potentials, not by the energy levels of its HOMO and LUMO.
Pekka Peljo, Hubert H. Girault
openaire   +2 more sources

Some of the next articles are maybe not open access.

Related searches:

Spectroscopic properties, NLO, HOMO–LUMO and NBO analysis of 2,5-Lutidine

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2012
In this work, FT-IR and FT-Raman spectra of 2,5-Lutidine (C(7)H(9)N) have been reported in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, vibrational wavenumbers and intensity of the vibrational bands.
M Govindarajan, M Karabacak
exaly   +3 more sources

Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods

Chemical Physics Letters, 2006
Several density purification methods have been proposed to achieve linear scaling in Hartree-Fock and Kohn-Sham calculations.
Rubensson, Emanuel H., Jensen, Hans Jørgen Aagaard   +1 more
openaire   +2 more sources