Results 161 to 170 of about 115,198 (295)

Do HOMO-LUMO Energy Levels and Band Gaps Provide Sufficient Understanding of Dye-Sensitizer Activity Trends for Water Purification? [PDF]

ACS Omega, 2020
De Lile JR, Kang SG, Son YA, Lee SG.
europepmc   +1 more source

The relationship between structure and excited-state properties in polyanilines from geminal-based methods. [PDF]

RSC Adv, 2023
Jahani S, Boguslawski K, Tecmer P.
europepmc   +1 more source

Side Chain Elimination Enables Low‐Cost Fused‐Ring Acceptors and Reveals a Compact Tetrameric Structure for High‐Photocurrent Organic Solar Cells

Advanced Science, EarlyView.
β‐side chain elimination enables cost‐effective fused‐ring acceptors, JSM5 and JSM6, with simplified synthesis. The observed compact tetrameric structures induced by S···N intermolecular interactions lead to 3D charge transport and enhance intermolecular connectivity, delivering high short‐circuit current density up to 28 mA cm−2, a step closer to the ...
Jinhui Zhao, Yi Wu, Witold M. Bloch, Caroline V. I. Andersson, Leandro R. Franco, Rafael B. Ribeiro, Chuangcheng Hong, Wei Zhang, Xun Pan, Joost Kimpel, Christian Müller, Zhicai He, Bin Zhang, Ergang Wang, Mats R. Andersson   +14 more
wiley   +1 more source

Dual‐Substrate Synergistic Photocatalysis: Exogenous Reagent‐Free Co‐Removal of Phenol and Cr(VI) via Electron‐Donor‐Mediated Redox Coupling over Modified Carbon Nitride

Advanced Science, EarlyView.
An exogenous reagent‐free dual‐substrate strategy harnesses phenol as an intrinsic electron donor to drive synchronous phenol degradation and Cr(VI) reduction over modified carbon nitride. π–π stacking and hydrogen bonding direct electron transfer to the catalyst, enriching photogenerated electrons and accelerating Cr(VI) reduction 6.4‐fold. This waste‐
Xiaoman Zhang, Qiyu Wang, Xiaodan Liu, Shuqi Wan, Cuiwei Du, Qilu Li, Chongfei Yu, Shuying Dong, Xianfa Su, Chun Hu   +9 more
wiley   +1 more source

Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle

Journal of the Brazilian Chemical Society, 2006
The FERMO concept was successfully applied to the Pearson's Hard and Soft acid-base principle for four ambidentate ligands. Using an intuitive statement based on the HOMO-LUMO approach to the hardness and softness, the FERMO-LUMO gaps correctly describe ...
Silva Rodrigo R. da, Santos Joana M., Ramalho Teodorico C., Figueroa-Villar J. Daniel   +3 more
doaj  

DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate. [PDF]

J Mol Struct, 2020
Mumit MA, Pal TK, Alam MA, Islam MA, Paul S, Sheikh MC, Sheikh MC.   +6 more
europepmc   +1 more source

Trap Depth Modulation and Antenna Effect of Organic Ligands for Enhancing Rare‐Earth Long Persistent Luminescence

Advanced Science, EarlyView.
Different from the current research trends that mainly focus on optimizing a single color system, a universal organic–inorganic hybrid strategy is proposed, aiming to synergistically enhance the luminescent properties of red, green, and blue multi‐color inorganic long‐persistent phosphorescent materials by trap depth modulation and antenna effect of ...
Ting Tan, Nian Li, Bangmin Liu, Hao Wang, Xia Huang, Yuanjin Chen, Zhonghao Wang, Chaolong Yang   +7 more
wiley   +1 more source

Tailored D‐π Conjugation Boosts Piezocatalytic CO2 Reduction in a Platinum(II)‐Acetylide Framework

Advanced Science, EarlyView.
The highly conjugated metalII‐acetylide framework demonstrates efficient ultrasound‐driven conversion of CO2 to CO. The piezoelectric field generated by ultrasound facilitates electron transfer from the tetraphenylene π‐column to the MII‐bis(acetylide) moiety, enabling CO2 activation. Compared to PdII‐ and NiII‐based analogues, the stronger d–π orbital
Mude Zhu, Yingtang Zhou, Kai Wang, Xiaoyun Fan, Yang Ding, Wai‐Yeung Wong, Linli Xu   +6 more
wiley   +1 more source

Rare‐Earth Mediated Engineering in ZnSe@ZnS:Eu3+ to Simultaneously Achieve Structural Modulation and Atomic Eu Doping Sites for X‐Ray Imaging

Advanced Science, EarlyView.
A dual hard‐base anchoring strategy was developed to synthesize ZnSe@ZnS:Eu3+ quantum dots, leveraging fluoride‐oleylamine interactions to create surface atomic Eu doping sites. By precisely tuning temperature, Eu3+ concentration, and fluoride levels, we obtain morphologies ranging from tip growth to coupled flower‐like structures.
Jicun Ma, Chenhao Yang, Jiada Fan, Haorong Jiao, Jiawang Liu, Jialiang Xu, Hui Cai, Yinghui Wang, Boyuan Shen, Jiabin Cui   +9 more
wiley   +1 more source

Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity Descriptors. [PDF]

ACS Omega
da Silva RS.
europepmc   +1 more source