Publication: Refinement of molecular interaction parameters of AMBER force field for CO <inf>2</inf> and 2-methylimidazolate complexes
| dc.contributor.author | P. Puphasuk | en_US |
| dc.contributor.author | T. Remsungnen | en_US |
| dc.contributor.other | Khon Kaen University | en_US |
| dc.contributor.other | Mahidol University | en_US |
| dc.date.accessioned | 2018-06-11T04:43:04Z | |
| dc.date.available | 2018-06-11T04:43:04Z | |
| dc.date.issued | 2012-07-04 | en_US |
| dc.description.abstract | The intermolecular interaction between CO 2 and 2-Methylimidazole has been derived by modifying the parameters of AMBER force field to ab initio single point energies. Each energy is obtained at HF/6-31G(d). The influence of basis set superposition error (BSSE) has been taken into consideration. We found that the BSSE correction is required for obtaining the reliable interaction energies. The Levenberg-Marquardt algorithm is used for parameters refinement. These new parameters are found to be able to represent QM data better than the original AMBER parameters. Copyright © 2012 American Scientific Publishers. | en_US |
| dc.identifier.citation | Journal of Computational and Theoretical Nanoscience. Vol.9, No.6 (2012), 889-893 | en_US |
| dc.identifier.doi | 10.1166/jctn.2012.2112 | en_US |
| dc.identifier.issn | 15461963 | en_US |
| dc.identifier.issn | 15461955 | en_US |
| dc.identifier.other | 2-s2.0-84863109011 | en_US |
| dc.identifier.uri | https://repository.li.mahidol.ac.th/handle/20.500.14594/13958 | |
| dc.rights | Mahidol University | en_US |
| dc.rights.holder | SCOPUS | en_US |
| dc.source.uri | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84863109011&origin=inward | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Engineering | en_US |
| dc.subject | Materials Science | en_US |
| dc.subject | Mathematics | en_US |
| dc.subject | Physics and Astronomy | en_US |
| dc.title | Refinement of molecular interaction parameters of AMBER force field for CO <inf>2</inf> and 2-methylimidazolate complexes | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication | |
| mu.datasource.scopus | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84863109011&origin=inward | en_US |