News November 20, 2018

NMR – NBO analysis tutorial

Efgnmrnbo sigmanlmo

Check out the new ADF advanced tutorial on analyzing NMR chemical shifts with NBOs.

As established in a 2017 paper by Jochen Autschbach et al., the chemical shifts due to substitutions on an aromatic ring are mainly influenced by contributions from σ-bonding orbitals rather than π-orbitals. This tutorial sets out how to set up such an NMR-NBO analysis and interpret the results.

NMR NBO analysis

Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the ADF Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

Back

Related

Chemai thumbnail
Event News

ChemAI: AI-powered chemical and materials innovations, 29 November

Arno webinar 2024
News

Webinar: A practical guide to GW-BSE and Sigma-functionals in the Amsterdam Modeling Suite

Ams webinar series 2024 lassejensen sers ters
News

Webinar: Recent Advances in Modeling Surface-Enhanced Raman Scattering

Ams webinar series 2024 roman zubatiuk
News

Webinar: AIMNet2 – A Robust Neural Network Potential for Complex Organic and Element-Organic Chemistry

Nicolas webinar 2024
News

Webinar: Leverage Battery Research with the Amsterdam Modeling Suite

Ams webinar series 2024 without text
News

Join the Third Edition of the Amsterdam Modeling Suite Webinar Series!

Ams at mrs boston dec 2024
Event News

MRS Fall Meeting 2024, 1-6 December

Iron in cross coupling reactions
Highlights

Can iron mimic the behavior of palladium in cross-coupling reactions?

Track the twin reactivity
News

Job opening:Marie Curie PhD fellowship – Reactivity Exploration for Quantum Dot Surfaces

Marie curie mlpot 2
News

Job opening: Marie Curie PhD fellowship – Machine Learning for Organic Electrolytes

Marie curie cosmo
News

Job opening: Marie Curie PhD fellowship – COSMO-RS / Thermodynamics for Electrolytes

Reaxpromultiscalereactormodeling 500x307
Event News

AIChE 2024, San Diego, 27-31 October

Stay up to date!

Subscribe to our newsletter (5 times a year) to stay up to date about news, job openings, functionality and events such as webinars and workshops!

No sales. No spam. Occasional notifications. Unsubscribe anytime.