Results 81 to 90 of about 24,331 (288)

The First Tetrathiafulvalene− σ−Polynitrofluorene Diads: Low HOMO−LUMO Gap, Amphoteric Redox Behavior, and Charge Transfer Properties

, 2016
The synthesis, solution redox behavior, EPR, and intramolecular charge transfer properties of novel donor−acceptor diads of TTF−σ−A type (TTF = substituted tetrathiafulvalene, σ = saturated spacer, A = polynitrofluorene acceptor) are reported.
Jing P. Zhao (2986233), Dmitrii F. Perepichka (1494685), Martin R. Bryce (1448968), Eric J. L. McInnes (1315413)   +3 more
core   +1 more source

Spiro‐Phenothiazine Hole‐Transporting Materials: Unlocking Stability and Scalability in Perovskite Solar Cells

Advanced Materials, EarlyView.
Fluorene‐functionalized spiro‐phenothiazine (PTZ‐Fl) exhibits strong Li+ affinity and thermal stability, enabling a PCE of 25.75% in small‐area cells and 22.07% in 25 cm2 modules. Under ISOS‐L3 conditions, PTZ‐Flbased devices retain over 80% efficiency after 1000 hours, demonstrating superior stability and scalability compared to spiro‐OMeTAD for next ...
Javier Urieta‐Mora, Seung Ju Choi, Jaeki Jeong, Silvia Orecchio, Inés García‐Benito, Manuel Pérez‐Escribano, Joaquín Calbo, Likai Zheng, Minseop Byun, Seyeong Song, Gi‐Hwan Kim, Shaik M. Zakeeruddin, Seog‐Young Yoon, Yimhyun Jo, Agustín Molina‐Ontoria, Enrique Ortí, Nazario Martín, Michael Grätzel   +17 more
wiley   +1 more source

Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations [PDF]

, 2015
Quantum mechanical calculations of geometries, energies and vibrational frequencies of organic mercury and tellurium compounds containing azomethine group, molecules a1-a5 and containing azo group, molecules a6-a10 have been undertaken using density ...
Fahad, Tarik Ali, Saeed, Bahjat Ali, Al-Asadi, Rafid Hmedan   +2 more
core   +1 more source

Comparative analysis of geometry, relative stabilities, optoelectronic and thermochemical properties of [CuX+2]λ and [CuX-Ag-Au]λ nanoalloy clusters (λ = 0, ± 1; X = 1 − 13): a DFT approach

Scientific Reports
A comparative study of geometry, relative stabilities, optoelectronic and thermochemical properties of [CuX-Ag-Au] λ and [CuX+2] λ (λ = 0, ± 1; X = 1 − 13) nanoalloy clusters is performed by using density functional theory (DFT) technique.
Shayeri Das, Prabhat Ranjan, Tanmoy Chakraborty   +2 more
doaj   +1 more source

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

Counterintuitive Fluorescence Blue Shift in Symmetry Breaking Dicationic Bis(indolium) with Two‐Photon Absorption Properties for NIR Living Cell Imaging

Advanced Materials, EarlyView.
Highly water‐soluble dicationic bis(indolium) dyes have been prepared, showing excellent two‐photon absorption and light emission. Their fluorescence behavior discloses an unusual increasing blue shift with increasing solvent polarity, which, in parallel, is beneficial for enhanced detection in biological media.
Carlos Benitez‐Martin, Jose M. Marin‐Beloqui, Juan T. López Navarrete, Juan Casado, Francisco Najera, Ezequiel Perez‐Inestrosa   +5 more
wiley   +1 more source

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