Results 41 to 50 of about 24,331 (288)

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

STRUCTURAL AND ELECTRONIC PROPERTIES OF CuO, CuO2 AND Cu2O NANOCLUSTERS – A DFT APPROACH

Medžiagotyra, 2015
The realistic structures of CuO, CuO2 and Cu2O were completely optimized using density functional theory approach. The different structures were optimized to study the structural stability, dipole moment, point symmetry, HOMO-LUMO gap, ionization ...
Chandiramouli RAMANATHAN, Sriram SUBRAMANIAN, Rubalya VALANTINA   +2 more
doaj   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity

, 2016
We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO−LUMO gap larger than the well-known tetrahedral cluster Au20the 3D metal cluster with a very large ...
Xiao Cheng Zeng (1273674), Satya Bulusu (1280157), Yi Gao (112914)   +2 more
core   +1 more source

Computational study of optical properties, and enantioselective synthesis of di-substituted esters of hydantoic and thiohydantoic acids

Zanco Journal of Pure and Applied Sciences, 2020
     The title compounds with different optically active substituted ester of hydantoic and thiohydantoic were synthesized by the reaction of corresponding enantio-pure amino acids methyl ester hydrochloride with phenylisocyanate/thiocyanate in the ...
Hiwa Omer Ahmad
doaj   +3 more sources

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

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.

, 2014
Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.
Altaf Hussain Pandith (625477), Nasarul Islam (625476)   +1 more
core   +1 more source

Computational evaluation of triphenylimidazole-coumarin-3-carboxylic acid derivatives as potential sensitizers for dye sensitized solar cells

Discover Chemistry
Triphenylimidazole derivatives linked with coumarin-carboxylic acid were evaluated as sensitizers for DSSC applications through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Coumarin-3-carboxylic acid
Idayat Sulaiman, Richard K. Adeleke, Bolatito E. Olanipekun, Olusola O. James   +3 more
doaj   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source