Research output per year
Research output per year
Description
Input and output files from non-adiabatic multiconfigurational molecular dynamics (NAMMD) simulations carried out using the Newton-X code interfaced with the quantum chemical package Columbus v7.0
The deposited read-me file contains a lot of additional information to enable the reader to use the inputs and outputs.
The deposited read-me file contains a lot of additional information to enable the reader to use the inputs and outputs.
| Date made available | 2016 |
|---|---|
| Publisher | University of York |
| Date of data production | 2016 |
Research output
- 1 Article
-
A Theoretical Investigation of Internal Conversion in 1,2-Dithiane Using Non-Adiabatic Multiconfigurational Molecular Dynamics
Rankine, C. D., Nunes, J. P. F., Robinson, M. S., Lane, P. D. & Wann, D. A., 21 Oct 2016, In: Physical Chemistry Chemical Physics. 18, 39, p. 27170-27174 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile
Projects
- 1 Finished
-
TRED: Towards molecular movies:exploring reaction dynamics using electron diffraction
1/09/13 → 31/07/15
Project: Research project (funded) › Research