↓ 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 NDDO

Tag: NDDO

Next Step: TB-SEMO Methods?

By Pavlo Dral Posted on April 25, 2019 Posted in Method Development, Semiempirical Methods No Comments Tagged with JMM, JMolModel, NDDO, OM2, SQC

Johannes Margraf and I have published our perspective on what semiempirical molecular orbital (SEMO) methods are and should be approximating in the article[1] dedicated to the 70th birthday of our PhD supervisor Tim Clark.

How Valid Is the NDDO Approximation?

By Pavlo Dral Posted on December 14, 2018 Posted in Method Development, News, Semiempirical Methods No Comments Tagged with Big Data, JCC, NDDO, OMx, SQC

We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms the basis for most modern semiempirical quantum chemical methods.

News & Posts

  • Prof. Pavlo O. Dral joins the Editorial Board of the new journal “Artificial Intelligence Chemistry” January 4, 2023
  • Round up of 2022. What is 2023 bringing? December 30, 2022
  • Open Master’s Positions in 2023 December 5, 2022
  • New manual for MLatom@XACS November 25, 2022
  • Welcome New Members of Our Group (2022)! November 7, 2022

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
 

Loading Comments...