Results 81 to 90 of about 24,268 (256)

Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study

International Journal of Photoenergy, 2015
The formation of a covalent bond between two stacked cytosines, one of which is excited by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The results show that a bonded excimer is created, which sharply lowers the energy gap
Weifeng Wu, Shuai Yuan, Jiajie She, Yusheng Dou, Roland E. Allen   +4 more
doaj   +1 more source

Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends

, 2015
The electronic structure of [6,6]-phenyl C61 butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT), and P3HT/PCBM blends is studied using soft X-ray emission and absorption spectroscopy and density functional theory calculations.
Savva, Achilleas, Pitman, Amy L., Finkelstein L., Larisa D., Moewes A., Alexander, Zhidkov, Ivan S., McLeod, John A., Kurmaev, Ernst Z.   +6 more
core  

2,2'-Biphospholes: building blocks for tuning the HOMO-LUMO gap of π-systems using covalent bonding and metal coordination.

, 2011
International audiencenew angle: The insertion of a 2,2′-biphosphole subunit into π-conjugated systems offers a new way to control the HOMO-LUMO gap. Tuning of the dihedral angle (θ) between the two phosphorous heterocycles, either by metal coordination ...
Wang, Zisu, Muriel Hissler, Tondelier, Denis, Zuoyong Wang, Mathey, François, Yu, Liujian, Denis Tondelier, Chen, Hui, François Mathey, Zisu Wang, Hissler, Muriel, Wylliam Delaunay, Christophe Lescop, Lescop, Christophe, Zheng Duan, Geffroy, Bernard, Liujian Yu, Bernard Geffroy, Joly, Damien, Jin Li, Régis Réau, Duan, Zheng, Hui Chen, Wang, Zuoyong, Damien Joly, Réau, Régis, Delaunay, Wylliam, Li, Jin   +27 more
core   +1 more source

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

Data for article »On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies«

, 2020
This dataset contains the raw computational data required to reproduce the findings of the manuscript entitled »On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies« by A.
Kokalj, A (via Mendeley Data)
core   +1 more source

DataSheet1_HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation.docx

, 2021
A large number of PAH molecules is collected from recent literature. The HOMO-LUMO gap value of PAHs was computed at the level of B3LYP/6-311+G (d,p). The gap values lie in the range of 0.64–6.59 eV.
Dongping Chen (308711), Qingzhao Chu (6092009), Andrés Fuentes (6730079), Yabei Xu (8544834)   +3 more
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

Homo-lumo energy gap analysis of alkyl viologen with a positively charged aromatic ring

, 2010
In order to confirm the effects of positive charges of alkyl viologens (CnVCn, n = 3, 5, 7 and 9) with aromatic rings, the changes in the HOMO-LUMO energy gap have been studied using the cyclic-voltammetry, the UV-visible spectra, and the calculations of
H K Shin, S H Suh, Young Joo Kim, C H Kim, N S Lee   +4 more
core  

DEPENDENCE OF HOMO–LUMO GAP OF DNA BASE PAIR STEPS ON TWIST ANGLE: A DENSITY FUNCTIONAL APPROACH

, 2018
Electronic structure calculations of all 10 unique base pair (bp) steps have been calculated to study the interaction energies of the bp steps, density of states (DOS), projected density of states (pDOS) using the density functional theory (DFT).
Mukherjee, Sanchita,, Sanyal, Biplab,, BIPLAB SANYAL, SANCHITA MUKHERJEE, Samanta, Sudipta,, DEVANATHAN RAGHUNATHAN, Raghunathan, Devanathan,, SUDIPTA SAMANTA   +7 more
core   +1 more source

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