Results 51 to 60 of about 49,207 (274)

Interference enhanced thermoelectricity in quinoid type structures

, 2015
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric response of a series of molecules featuring a quinoid core using density ...
Seldenthuis, J. S., Solomon, G. C., Strange, M., Thijssen, J. M., Verzijl, C. J. O.   +4 more
core   +2 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

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

Theoretical Studies of the Structure and Stability of Metal Chalcogenide CrnTem (1≤n≤6, 1≤m≤8) clusters [PDF]

, 2019
In the presented work, first principle studies on electronic structure, stability, and magnetic properties of metal chalcogenide, CrnTem clusters have been carried out within a density functional framework using generalized gradient functions to ...
Prabha, FNU Sweta
core   +1 more source

A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2) [PDF]

, 2018
Indexación: Scopus.A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the ...
Candia, L.G., Ghamami, S., Govindarajan, M., Lashgari, A., Romero, P.M., Salgado-Morán, G.   +5 more
core   +2 more sources

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

Synthesis of Two Steroids Derivatives and its Relationship with some Physicochemical Parameters

E-Journal of Chemistry, 2012
Two danazol derivatives were synthesized and characterized by spectral analyses. In order to characterize the structural and physicochemical requirements of danazol derivatives, several parameters such HOMO-LUMO gap, ΔHf, RMSg, dipole moment (µ) and bond
Lauro Figueroa-Valverde, Francisco Díaz-Cedillo, Elodia Garcia-Cervera   +2 more
doaj   +1 more source

Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study [PDF]

, 2017
Indexación: Scopus.Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density
Aicha, Y.A., Bouachrine, M., Bouzzine, S.M., Hamidi, M., Mendoza-Huizar, L.H., Salgado-Morán, G., Tagle, R.R., Zair, T.   +7 more
core   +1 more source

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

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

Cumhuriyet Science Journal, 2019
The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker, Sunanda Paul, Mohammad Jahidul Islam, Ajoy Kumer   +3 more
doaj   +1 more source