NCI
GDR Sigma-Hole Workshop
Non-Covalent Interaction Analysis
with NCIweb
A hands-on workshop introducing the NCIweb tool for the visualisation and characterisation of non-covalent interactions
Tool
NCIweb
Online NCIplot web interface
Location
Computer Room
On-site at Université de Caen Normandie
Audience
All levels
No DFT background required
Format
Introduction + Hands-on
Presentation followed by practical exercises
About the Tool
What is NCIweb?
NCIweb is a web-based implementation of the widely used NCIplot code. It provides an intuitive visualisation of the non-covalent interactions present in a molecular system, based on the Reduced Density Gradient (RDG) of the electron density. The method allows researchers to identify, localise and characterise a broad range of non-covalent interactions — including hydrogen bonds, halogen bonds, chalcogen bonds, van der Waals contacts and steric clashes — directly from a structure file, through a simple web interface.
No local DFT calculation or software installation is required: NCIweb runs entirely in the browser, making it immediately accessible to any researcher regardless of their computational background.
Access NCIweb — lct-webtools.sorbonne-universite.frWho is this workshop for?
Target Audience
This workshop is for you if… You work with non-covalent interactions (halogen, chalcogen, pnictogen bonding, etc.) and want to use a powerful NCI analysis tool in your research — without needing deep expertise in DFT theory.
You are an experimentalist (organic chemist, crystallographer, analytical chemist…) curious about computational characterisation of the interactions you observe in your systems.
This is not a DFT theory course. The focus is entirely on the practical use of NCIweb for NCI characterisation. Theoretical aspects of DFT will only be touched upon briefly for context.
Master students, PhD students, post-docs and permanent researchers with little or no prior experience in computational chemistry are all welcome.☑️
How to participateTo register for the workshop, simply tick the corresponding checkbox during your conference registration process on the website. No separate application is required. Seats are limited — register early to secure your spot
