Metal halide perovskites have emerged as highly promising materials for optoelectronic applications, showcasing exceptional properties that make them ideal candidates for solar cells and light-emitting diodes. State-of-the-art perovskite compositions often involve the mixing of diverse ions, with the aim of fine-tuning the optoelectronic properties and stability of the material for the specific application. To understand the atomistic effects of ion mixing, researchers from Eindhoven University of Technology (TU/e) and Pennsylvania State University (PSU) developed a ReaxFF force field for inor ..read more

Optimizing properties of different OLED materials, and how they perform as stacks in devices, can be expedited by screening them through simulations. ADF developer Franco Egidi will discuss this at OLEDKorea March 29, and online at MicrOLEDConnect April, 11. Franco will show how DFT calculations with ADF can screen crucial properties of OLED emitters such as emission width, radiative lifetime, IP and EA. With OLED workflows you can calculate these properties in different host materials as well as the relevant properties of those host materials. Mesoscale simulations with 3D kinetic Monte Carlo ..read more

Hosts with an affinity towards specifically charged guest species are crucial for combating a variety of diseases. Synthetic supramolecular structures are designed to bind to either cations or anions. The pore of a macrocycle may be crafted to attain either a negative charge to interact with cations or a positive charge to bind and transport anions, so long as the functional groups utilized are influential. Building hosts into biomembranes with anion binding specificity by forcing the pore to be positively charged is important to combating malfunctioning chloride transport and treat cystic fib ..read more

To align with our upcoming 2024 release, we started working on new flyers for different application areas. Check out the pdfs for application notes on batteries, semiconductors, polymers, oil & gas & catalysis, or parametrization. Or come and pick one up at one of the conferences we’re attending in March and discuss what we can do to help you with your research! You have already subscribed to our newsletter. Thank you! If you don't receive our newsletters, email us. The post New flyers: batteries, semiconductors, polymers, oil & gas & catalysis, parametrization appeared first ..read more

Nestor and Fedor looking forward to hearing all about your research at the ACS spring meeting in New Orleans. Find us at the exhibition in booth 2828 and come talk to us to learn what the Amsterdam Modeling Suite can do to help your research! Exhibit Dates and Hours Monday, March 18 11:00 am – 5:00 pm Tuesday, March 19: 11:00 am – 5:00 pm Wednesday, March 20: 10:00 am – 2:00 pm Don’t miss the talks by Fedor and Nestor on machine learning developments in AMS to accelerate chemistry and materials modeling cq. multi-scale catalytic reactor modeling: Empowering chemistry & materials research t ..read more

The Dutch embassy in Korea hosts a stand at InterBattery (B401, Hall B COEX) where Fedor will represent SCM and will be happy to discuss how atomistic and multiscale simulations can help you understand battery discharge processes, design better electrolytes and electrode materials. Exhibit Dates and Hours Wednesday, March 6: 10:00 am – 6:00 pm Thursday, March 7: 10:00 am – 6:00 pm Friday, March 8: 10:00 am – 5:00 pm For examples of which calculations can help you accelerate your battery R&D, see our battery modeling page. Check out more news items and research highlights. Why not explo ..read more

Come and talk about your materials challenges with Nicolas at the TMS meeting in Orlando. He would be happy to discuss how simulations could accelerate your discovery of new materials or optimize your processes. Exhibit Dates and Hours Monday, March 4 11:00 am – 7:00 pm Tuesday, March 5: 11:00 am – 7:00 pm Wednesday, March 6: 10:00 am – 2:00 pm We can also try to find another time to discuss how the Amsterdam Modeling Suite could help you tackle your materials research problems through atomistic and multiscale simulations. Check out more news items and research highlights. Why not explore ..read more

The Dutch Association of Paint Technicians (NVVT) is organizing a focus session on additives and modelling on 23 January in Nieuwegein. Stan will give a 10-minute overview of how atomistic and continuum modeling can help understand and predict optical, reactive, mechanical, and thermodynamic properties of polymers. Using in silico screening can reduce the experimental search space by selecting the most promising candidate solvents and additives. Stan will be happy to discuss how we can help you reduce your RD&I time and costs and further develop methods to your advantage. Check out mor ..read more

In a recent combined experimental and theoretical paper, periodic DFT calculations and Bader’s QTAIM analysis explain, at the atomistic level, the enhancement of the performance of MoS2 2D material for the hydrogen evolution reaction (HER), when it is doped with Mn. Periodic DFT-QTAIM calculations performed with BAND indicate that the incorporation of Mn atoms into the basal plane of MoS2 nanosheets activates all in-plane S atom sites and three Mo atoms neighboring the Mn dopant, thereby reducing the adsorption free energy of H atoms, improving thus the HER catalytic activity of the surface (s ..read more

In this video tip of the week, we’ll show how easy it is to run several PLAMS jobs through the SLURM queueing system, both on one and across several nodes. See also the PLAMS cookbook for more information on parallel execution of PLAMS jobs. You have already subscribed to our newsletter. Thank you! If you don't receive our newsletters, email us. The post How to run multiple PLAMS jobs through SLURM (video tip of the week) appeared first on Software for Chemistry & Materials ..read more