Results 151 to 160 of about 979,411 (289)

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks

ACS Central Science, 2019
Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz, Berend Smit   +3 more
doaj   +1 more source

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

ACS Central Science, 2020
Daniele Ongari, Leopold Talirz, Berend Smit   +2 more
doaj   +1 more source

Molecular Simulation Study of CO₂ Adsorption and Sequestration on Clay Minerals under Geological Conditions. [PDF]

ACS Omega
Zheng Y, Li M, Liu X, Zhang S, Xiao H, Shi F, Dong S.   +6 more
europepmc   +1 more source

The Effect of Purcell Cavities on the Lifetime of Thermally Activated Delayed Fluorescent Emitters

Advanced Functional Materials, EarlyView.
A pressing challenge to OLED displays and lighting is to balance high efficiency and long operational lifetime in the deep blue spectrum. The Purcell effect can reduce the triplet density and hence the probability for destructive energy‐driven triplet annihilation events that limit the OLED lifetime. Here we study of the Purcell effect on two different
Sritoma Paul, Haonan Zhao, Collin N. Muniz, Mark E. Thompson, Stephen R. Forrest   +4 more
wiley   +1 more source

Quantifying Membrane Structure and Dynamics during Bioproduct Production in <i>Zymomonas mobilis</i> by Molecular Simulation. [PDF]

J Phys Chem B
Singh NK, Vermaas JV.
europepmc   +1 more source

Circular‐Polarization‐Sensitive Organic Photodetectors with a Chiral Nanopatterned Electrode Inverse‐Designed by Genetic Algorithm

Advanced Functional Materials, EarlyView.
A chiral photodetector capable of selectively distinguishing left‐ and right‐handed circularly polarized light is experimentally demonstrated. The device, which features a nanopatterned electrode inverse‐designed by a genetic algorithm within a metal–dielectric–metal nanocavity that incorporates a vacuum‐deposited small‐molecule multilayer, exhibits ...
Kyung Ryoul Park, Jewoong Lee, In‐Suk Choi, Changsoon Kim   +3 more
wiley   +1 more source

Deciphering the molecular network of Trichostatin A in regulating Alzheimer's disease screening of core genes and mechanistic investigation based on multidimensional bioinformatics and molecular simulation. [PDF]

PLoS One
Ou C, Chen B, Deng J, Long H.
europepmc   +1 more source

From Single Atoms to Nanoparticles: Pathways Toward Efficient and Durable Pt/TiO2 Photocatalysts

Advanced Functional Materials, EarlyView.
Platinum single atoms on TiO2 nanosheets evolve into clusters and nanoparticles under ethanol photoreforming and thermal treatments. By controlling deposition and post‐treatments, particle size and location on specific facets are modulated. The study reveals how stability pathways determine efficiency, guiding the design of more durable photocatalysts.
Juan José Delgado, Enqi Bu, Yaning Han, Carlos López‐Cartes, Mónica Calatayud, Huiyan Pan, Xiaowei Chen   +6 more
wiley   +1 more source

Reprocessable carbon fiber composites <i>via</i> disulfide-exchange epoxy vitrimers: experimental and molecular simulation insights. [PDF]

RSC Adv
Sharma H, Kaushik N, Liu S, Anand R, Sahoo NG, Yun GJ, Rana S.   +6 more
europepmc   +1 more source

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source