2015-02-24-chemistry-electron-densities.md 1.4 KB
Dietmar Stalke
what is good data
- challeng data and the hypothesis.
- dont brush data (dont fudge)
- R(rim) is the important factor for low residual density
- bigger crystals will ruin your data
- low temperature data gives you better reults - low temp (<45 kelvin) and high temp (>60K) conforms only differ byt he twisting of etyle bridge which freeses on low and is thermallay averaged above , hence the phase transition is dyamucand not static s]disorder
Refer to the talk slides for details
TNGuru Row
Refer to the talk slides for details
Gautam Desiraju
- keywords : covalent bonds, molecule interactions, molecular structure,
- inter-molecule interactions and structure prediction is a vast subject.
- Crystal Structure Prediction (CSP) - Refer to the talk slides for details
Pierre Becker
Refer to the talk slides for details