↓ Skip to Main Content

Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

Main Navigation

Group
About Pavlo
People
Publications
Research
Online Course
Conferences
News & Posts
- News
- Posts

Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

Off Canvas Menu

Group
About Pavlo
People
Publications
Research
Online Course
Conferences
News & Posts
- News
- Posts

Electronic Structure Calculations

Methane Conversion via Photo-Driven Nitration

Electronic Structure Calculations, Electronic Structure Calculations, News

Methane Conversion via Photo-Driven Nitration

Lina Zhang Jul 10, 2023 Tagged with DFT, excited states, publications

Activation of methane and its conversion to added-value products is an important topic which requires chemical …

Methane Conversion via Photo-Driven Nitration Read more →

Electronic Structure Calculations, Machine Learning in Chemistry, News

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

Lina Zhang Mar 14, 2022 Tagged with database, dataset, PES, publications, Sci. Data

We report global potential energy surfaces (PESs) database VIB5 of 5 molecules of astrophysical interest which …

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces Read more →

Copyright © 2026 Dr. Pavlo O. Dral | Powered by Responsive Theme

Copyright © 2026 Dr. Pavlo O. Dral | Powered by Responsive Theme