Accurately reproducing ab initio electrostatic potentials with multipoles and fragmentation
10.1021/jp9025706
Saved in:
Main Authors: | Le, H.-A., Lee, A.M., Bettens, R.P.A. |
---|---|
Other Authors: | CHEMISTRY |
Format: | Article |
Published: |
2014
|
Online Access: | http://scholarbank.nus.edu.sg/handle/10635/75514 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Institution: | National University of Singapore |
Similar Items
-
On the accurate reproduction of ab initio interaction energies between an enzyme and substrate
by: Bettens, R.P.A., et al.
Published: (2014) -
Ab initio NMR chemical-shift calculations based on the combined fragmentation method
by: Tan, H.-J., et al.
Published: (2014) -
Bound state potential energy surface construction: Ab initio zero-point energies and vibrationally averaged rotational constants
by: Bettens, R.P.A.
Published: (2014) -
Distributed multipoles and energies of flexible molecules
by: Le, H.-A., et al.
Published: (2014) -
Ab initio potential energy surface for the reactions between H2O and H
by: Bettens, R.P.A., et al.
Published: (2014)