Results 71 to 80 of about 764,877 (372)

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Novel Benzothiazole Derivatives: Synthesis, Anticancer Activity, Density Function Theory (DFT) Study, and ADMET Prediction

Indonesian Journal of Chemistry
Benzothiazole is an amazing small molecule involved in many applications in industrial and pharmaceutical industries to prepare many candidate compounds as effective drugs.
Layla Jasim Abbas, Kawkab Ali Hussein
doaj   +1 more source

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems [PDF]

, 2016
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ...
Bagheri, Behnaz, Baumeier, Björn, Karttunen, Mikko   +2 more
core   +4 more sources

Enhancing the anticorrosion performance of mild steel in sulfuric acid using synthetic non-ionic surfactants: practical and theoretical studies

Green Chemistry Letters and Reviews, 2021
The anticorrosion potency of Sabic mild steel (MS) in 0.5 M H2SO4 solution was enhanced by three synthetic non-ionic surfactants (NI Surf.) containing pyridine and pyrimidine derivatives.
Metwally Abdallah, Nizar El Guesmi, Arej S. Al-Gorair, Refat El-Sayed, Aseel Meshabi, Mohamed Sobhi   +5 more
doaj   +1 more source

Unique Performance Considerations for Printable Organic Semiconductor and Perovskite Radiation Detectors: Toward Consensus on Best Practice Evaluation

Advanced Functional Materials, EarlyView.
A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar, Matthew Large, Andrea Ciavatti, Laura Basiricò, Beatrice Fraboni, Paul J. Sellin, Attila J. Mozer, Marco Petasecca, Matthew J. Griffith   +8 more
wiley   +1 more source

Time-dependent i-DFT exchange-correlation potentials with memory: Applications to the out-of-equilibrium Anderson model

, 2018
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction
Kurth, S., Stefanucci, G.
core   +1 more source

Projection-Based Wavefunction-in-DFT Embedding.

Accounts of Chemical Research, 2019
Complex chemical systems present challenges to electronic structure theory stemming from large system sizes, subtle interactions, coupled dynamical time scales, and electronically nonadiabatic effects. New methods are needed to perform reliable, rigorous,
Sebastian J. R. Lee, Matthew Welborn, F. Manby, Thomas F. Miller   +3 more
semanticscholar   +1 more source

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense [PDF]

Scientific Reports, 2017
The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic properties of ...
S. Tao, Xi Cao, P. Bobbert
semanticscholar   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source