↓ Skip to Main Content

Dral's Group

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 Big Data

Tag: Big Data

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 DataJCCNDDOOMxSQC

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

  • Protected: WFTCPC2020 poster download link
  • Machine Learning for Absorption Cross Sections
  • Investigation of Application Potential of Diazapentacene Derivatives in Organic Field-Effect Transistors
  • Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way
  • Theory Untangles Fascinating Properties of Spiro-Compounds

Topics

  • 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
© 2021 Dr. Pavlo O. Dral | Powered by Responsive Theme
This site uses cookies: Find out more.