Nicolas is looking forward to discussing your R&D challenges at the ECS meeting in San Francisco and how the Amsterdam Modeling Suite can help you develop new battery materials faster and with less resources. On Wed 29 May, 11.20 PDT in Pacific A, 4th floor, he will present how to optimize electrolyte solubility with advanced DFT + solvation workflows and how to study chemical reactivity during battery operation. He will also discuss how M3GNet universal machine learning potentials enable you to efficiently screen electrode materials for storage capacity, swelling and ion diffusion, and ho ..read more

We are thrilled to unveil the latest advancements in the Amsterdam Modeling Suite for 2024. Our new release brings a host of powerful features designed to step up your computational chemistry and material science research: On-the-Fly Machine Learning Potentials Train and fine-tune M3GNet ML potentials with ParAMS, improving prediction accuracy through simple active learning workflows. Quantum ESPRESSO integration Utilize Quantum ESPRESSO as an AMS engine for exploring potential energy surfaces and training machine learning models. Including new reliable pseudopotentials. Advanced reacti ..read more

In May, we will give hands-on Parametrization workshops in Shanghai, Guangzhou, Hong Kong, Seoul, and Taipei with our 2024 release. The workshop will include the new functionality to train machine learning potentials (flyer for workshops by Paul & Nicolas, check out the slides). Please contact our local reseller if you want to join. Missed it? Maybe get started with these tutorials: Getting stated with ParAMS https://www.scm.com/doc/params/examples/lj_ar/lj_ar.html ReaxFF for water https://www.scm.com/doc/params/examples/reaxff_water/reaxff_water.ht ..read more

Copper complexes are promising redox mediators for dye-sensitized solar cells (DSSCs), achieving the highest energy conversion efficiency to date. When light is irradiated onto the DSSCs, electrons are injected into the oxide semiconductor from the dyes, leading to oxidized dyes on the surface. To increase the short-circuit current density of DSSCs, the oxidized dyes should be reduced as fast as possible. Copper complexes are known to reduce oxidized dyes more effectively than any other redox mediators. According to Marcus theory, there are three electron transfer rate-determining factors for ..read more

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