↓ Skip to Main Content

Dral's Group

Accelerating and improving computational chemistry with artificial intelligence/machine learning

Main Navigation

  • Group
  • About Pavlo
    • Contact and Legal Notice
    • Privacy Statement
    • Cookie Policy
  • People
  • Publications
  • Research
    • Semiempirical Methods
    • Machine Learning in Chemistry
    • Electronic Structure Calculations
  • Conferences
  • News & Posts
    • News
    • Posts
  • Internal Pages
Home › Posts tagged JPCC

Tag: JPCC

Materials design with MLatom for ammonia separation and storage

By Pavlo Dral Posted on July 20, 2022 Posted in Electronic Structure Calculations, Machine Learning in Chemistry, Method Development, News No Comments Tagged with DFT, JPCC, Materials design, ML, MLatom
Materials design with MLatom for ammonia separation and storage

We used our MLatom package to develop a machine learning approach for designing materials based on mixed metal halides to facilitate ammonia separation and storage.

News & Posts

  • (p)KREG Models for Accurate Molecular Potential Energy Surfaces June 1, 2023
  • Large Cycloparaphenylene Nanolassos Characterized with AIQM1 April 24, 2023
  • Call for urgent regulations on artificial intelligence April 14, 2023
  • In realization of the big dangers posed by giant AI experiments, I sign an open letter calling for their pause April 4, 2023
  • WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets March 9, 2023

Topics

  • Electronic Structure Calculations
  • Job Offers
  • News
    • Electronic Structure Calculations
    • Machine Learning in Chemistry
    • Method Development
    • Nanoelectronics
    • Semiempirical Methods
  • Posts
    • Ratings
    • Science & Society
  • Uncategorized

Subscribe via Email

Please subscribe to receive News & Posts

My Tweets
© 2023 Dr. Pavlo O. Dral | Powered by Responsive Theme