Abstract
Solvent molecules play an essential role in various chemical, physical, and biological processes in solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) are powerful tools for considering the solvation effect on chemical reactions, biological functions, and structure formation upon coupling with the quantum chemistry electronic structure theory and/or molecular dynamics simulation technique. We recently developed the reference interaction site model integrated calculator (RISMiCal) program package based on the RISM and 3D-RISM theories, which has interfaces for external programs such as GAMESS and Tinker. The features of the RISMiCal package are reviewed here.
| Original language | English |
|---|---|
| Article number | 012062 |
| Journal | IOP Conference Series: Materials Science and Engineering |
| Volume | 773 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Mar 4 2020 |
| Event | 2nd International Conference on Materials Research and Innovation, ICMARI 2019 - Bangkok, Thailand Duration: Dec 16 2019 → Dec 18 2019 |
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Engineering(all)