Results 51 to 60 of about 27,503 (307)

HOMO–LUMO coupling: the fourth rule for highly effective molecular rectifiers

Nanoscale, 2017
Three rules for creating highly effective unimolecular rectifiers that utilize asymmetric anchoring groups have been proposed by Van Dyck and Ratner [Ratner et al., Nano Lett., 2015, 15, 1577-1584]. This study investigates their proposed rectification mechanism in a functionalised azafullerene system (4TPA-C60) and identifies a fourth rule.
Aaron Zhenghui Thong, Milo S. P. Shaffer, Andrew P. Horsfield   +2 more
openaire   +4 more sources

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

Advanced Functional Materials, EarlyView.
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

Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Journal of the Turkish Chemical Society, Section A: Chemistry, 2018
In this paper, we present a quantum chemical analysis of geometries and optoelectronic properties of a series of flavonoids and derivatives with the aim to research new molecules for applications in the fields of chemical physics and materials science ...
Rachid Kacimi, Tayeb Abram, Lahcen Bejjit, Mohammed Bouachrine   +3 more
doaj   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
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

Median eigenvalues and the HOMO–LUMO index of graphs

Journal of Combinatorial Theory, Series B, 2015
Motivated by the problem about HOMO-LUMO separation that arises in mathematical chemistry, Fowler and Pisanski introduced the notion of the HL-index which measures how large in absolute value may be the median eigenvalues of a graph. In this note we provide rather tight lower and upper bounds on the maximum value of the HL-index among all graphs with ...
openaire   +2 more sources

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +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

HOMO-LUMO Maps for Fullerenes.

Acta chimica Slovenica, 2010
The HOMO-LUMO map is found to be a useful tool for classifying ?$\pi$?-electron configurations of fullerenes and identifying research questions about their adjacency spectra.
Fowler, Patrick W., Pisanski, Tomaž
openaire   +2 more sources

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source

Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent

Heliyon, 2020
An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G ...
Bindesh Kumar Shukla, Umesh Yadava
doaj   +1 more source