Results 271 to 280 of about 2,129,256 (356)

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

Data-Driven Modeling and Simulation for Optimizing Color in Polycarbonate: The Dominant Role of Processing Speed on Pigment Dispersion and Rheology. [PDF]

Materials (Basel)
Al Sadi J.
europepmc   +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

Multiscale Modeling and Simulation of Erosive Wear in Pelton Turbines

, 2019
Leguizamón Sarmiento
openalex  

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

Molecular modeling to simulation: insights into Gaussian QSAR, molecular docking, and DFT for identification of HDAC3 inhibitors for neurocognitive vascular dementia. [PDF]

Sci Rep
Halder D, Banerjee S, Biswas S, Adhikari N, Ghosh B.   +4 more
europepmc   +1 more source

Ideal Molecular Sieving with a Dense MOF for Helium Upgrading with Highly Diffusion Selective Mixed Matrix Membranes

Advanced Functional Materials, EarlyView.
The separation of Helium gas from natural gas is challenging but highly important. MIL‐116(Ga), a “non‐porous” metal–organic framework is used as a molecular sieve to separate He from CH4. Druse‐like MIL‐116(Ga) particles are integrated into polysulfone mixed matrix membranes.
Ayisha Komal, Laura Calderón‐Rodríguez, Oksana Smirnova, Eren Grossmann, Aparna Binu Varghese, Karen Marlenne Garcia Alvarez, Andreas Schneemann, Thomas Hoyer, Ralf Wyrwa, Felix Helmut Schacher, Alexander Knebel   +10 more
wiley   +1 more source

<i>In vitro</i> PK/PD modeling and simulation to accurately assess the antimicrobial activity of tigecycline against <i>Mycobacterium abscessus</i>. [PDF]

Antimicrob Agents Chemother
Park H, Maloney Norcross SE, Hickey AJ, Gonzalez-Juarrero M, Meibohm B.   +4 more
europepmc   +1 more source

Modelling and Simulation

, 1994
openaire   +3 more sources

Dual‐Mode Film Based on Highly Scattering Nanofibers and Upcycled Chips‐Bags for Year‐Round Thermal Management

Advanced Functional Materials, EarlyView.
Intelligent radiative cooling devices, adaptable to various weather conditions, have the potential for year‐round energy savings. This study introduces a sustainable dual‐mode film made from polycaprolactone nanofibers and upcycled chip bags for effective thermal management.
Qimeng Song, Stefan Rettinger, Chengzhang Xu, Ulrich Mansfeld, Markus Retsch   +4 more
wiley   +1 more source