AMS Newsletter: April 2022
  • New AMS &Science 2022 webinar series
    • April 26 – Adri van Duin: ReaxFF concepts, applications, and future directions
    • May 3 – Tomáš Trnka: Molecular Dynamics basics and considerations (FAQ)
    • May 5 – Matti Hellstrom: Parametrize ReaxFF and DFTB with ParAMS
    • May 19 – Nestor Aguirre: Automatic reaction pathways with AMS-EON
    • May 24 – Hannes Jónsson: Long timescale dynamics and PES exploration
    • May 26 – Chiara Cappelli & Franco Egidi: Polarizable embedding for spectroscopy
  • New 2-3 minute video tip of the week (subscribe to our YouTube channel!)
    • Fast transition state identification
    • ReaxFF parametrization challenge
    • Accurate IP and EA with qsGW
    • Optimize LLE with COSMO-RS
    • Li diffusion in Lithium ion batteries
  • Research Highlights
    • Automated workflow: accurate redox potentials
    • Understanding bio-composites with ReaxFF
    • Tips fast & accurate qsGW calculations (IP, EA)
    • Methane activation on MoO3(010)
    • BCL method to predict DSSC dye efficiency
    • Benchmark study 119Sn NMR shifts 
    • Thermal & mechanical properties of Ni-Cr alloys
    • Thermochemical heat storage: MgCl2 hydration

See more on SCM webpage.