DC Field | Value | Language |
---|---|---|
dc.contributor.author | Paranthaman, Selvarengan | ko |
dc.contributor.author | Moon, Jiwon | ko |
dc.contributor.author | Kim, Joonghan | ko |
dc.contributor.author | Kim, Dong Eon | ko |
dc.contributor.author | Kim, Tae Kyu | ko |
dc.date.accessioned | 2024-03-05T09:00:17Z | - |
dc.date.available | 2024-03-05T09:00:17Z | - |
dc.date.created | 2024-02-28 | - |
dc.date.issued | 2016-04 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, v.120, no.13, pp.2128 - 2134 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/10203/318413 | - |
dc.description.abstract | Herein a performance assessment of density functionals used for calculating the structural and energetic parameters of bi-and trimetallic Ru-containing organometallic complexes has been performed. The performance of four popular relativistic effective core potentials (RECPs) has also been assessed. On the basis of the calculated results, the MN12-SX (range-separated hybrid functional) demonstrates good performance for calculating the molecular structures, while MN12-L (local functional) performs well for calculating the energetics, including that of the Ru-Ru bond breaking process. The choice of appropriate density functional is a crucial factor for calculating the energetics. The LANLO8 demonstrates the lowest performance of the RECPs for calculating the molecular structures, especially the Ru-Ru bond length. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes | - |
dc.type | Article | - |
dc.identifier.wosid | 000373862800008 | - |
dc.identifier.scopusid | 2-s2.0-84964329546 | - |
dc.type.rims | ART | - |
dc.citation.volume | 120 | - |
dc.citation.issue | 13 | - |
dc.citation.beginningpage | 2128 | - |
dc.citation.endingpage | 2134 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.identifier.doi | 10.1021/acs.jpca.6b00654 | - |
dc.contributor.localauthor | Kim, Tae Kyu | - |
dc.contributor.nonIdAuthor | Paranthaman, Selvarengan | - |
dc.contributor.nonIdAuthor | Moon, Jiwon | - |
dc.contributor.nonIdAuthor | Kim, Joonghan | - |
dc.contributor.nonIdAuthor | Kim, Dong Eon | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | TRANSITION-METAL CARBONYLS | - |
dc.subject.keywordPlus | CATALYTIC WATER OXIDATION | - |
dc.subject.keywordPlus | CORRELATION-ENERGY | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | MOLECULAR-STRUCTURES | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | EXACT EXCHANGE | - |
dc.subject.keywordPlus | SOLAR-CELL | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | RUTHENIUM | - |
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