<i>Ab initio</i> force prediction for single molecule force spectroscopy made simple
Abstract
COGEF describes bond-breaking at zero Kelvin. We provide an explicit method to include finite temperature effects predicting most-probable bond-opening forces as seen in experiment from ab initio calculations without fitting to experiment.
Fields of Study & Subjects
Force Microscopy Techniques and Applications
Mechanical and Optical Resonators
Advanced Physical and Chemical Molecular Interactions
Publication details
- Journal / source
- RSC Mechanochemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 3
- Issue
- 2
- Pages
- 301-308
- Publication date
- 1 January 2026
- Language
- EN