Computational Chemistry: Reviews Of Current Trends
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| Title: | Computational Chemistry: Reviews Of Current Trends |
|---|---|
| Description: | The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations.Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies. |
| Authors: | Misako Aida, Jerzy Leszczynski, Hans Peter Luthi, Hiroshi Nakatsuji, Maciej J Nowak, J V Ortiz |
| Resource Type: | eBook. |
| Subjects: | Quantum chemistry--Data processing |
| Categories: | SCIENCE / Chemistry / General, SCIENCE / Chemistry / Physical & Theoretical |
| Database: | eBook Collection (EBSCOhost) |
| FullText | Links: – Type: ebook-pdf Text: Availability: 0 |
|---|---|
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| Items | – Name: Title Label: Title Group: Ti Data: Computational Chemistry: Reviews Of Current Trends – Name: Abstract Label: Description Group: Ab Data: The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations.Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Misako+Aida%22">Misako Aida</searchLink><br /><searchLink fieldCode="AR" term="%22Jerzy+Leszczynski%22">Jerzy Leszczynski</searchLink><br /><searchLink fieldCode="AR" term="%22Hans+Peter+Luthi%22">Hans Peter Luthi</searchLink><br /><searchLink fieldCode="AR" term="%22Hiroshi+Nakatsuji%22">Hiroshi Nakatsuji</searchLink><br /><searchLink fieldCode="AR" term="%22Maciej+J+Nowak%22">Maciej J Nowak</searchLink><br /><searchLink fieldCode="AR" term="%22J+V+Ortiz%22">J V Ortiz</searchLink> – Name: TypePub Label: Resource Type Group: TypPub Data: eBook. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Quantum+chemistry--Data+processing%22">Quantum chemistry--Data processing</searchLink> – Name: SubjectBISAC Label: Categories Group: Su Data: <searchLink fieldCode="ZK" term="%22SCIENCE+%2F+Chemistry+%2F+General%22">SCIENCE / Chemistry / General</searchLink><br /><searchLink fieldCode="ZK" term="%22SCIENCE+%2F+Chemistry+%2F+Physical+%26+Theoretical%22">SCIENCE / Chemistry / Physical & Theoretical</searchLink> |
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| RecordInfo | BibRecord: BibEntity: Classifications: – Code: 541.28 Scheme: ddc Type: prePub Languages: – Code: eng Text: English Subjects: – SubjectFull: Quantum chemistry--Data processing Type: general Titles: – TitleFull: Computational Chemistry: Reviews Of Current Trends Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Misako Aida – PersonEntity: Name: NameFull: Jerzy Leszczynski – PersonEntity: Name: NameFull: Hans Peter Luthi – PersonEntity: Name: NameFull: Hiroshi Nakatsuji – PersonEntity: Name: NameFull: Maciej J Nowak – PersonEntity: Name: NameFull: J V Ortiz – PersonEntity: Name: NameFull: Misako Aida – PersonEntity: Name: NameFull: Jerzy Leszczynski – PersonEntity: Name: NameFull: Hans Peter Luthi – PersonEntity: Name: NameFull: Hiroshi Nakatsuji – PersonEntity: Name: NameFull: Maciej J Nowak – PersonEntity: Name: NameFull: J V Ortiz IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 01 Type: published Y: 1990 – D: 04 M: 02 Type: profile Y: 2014 Identifiers: – Type: isbn-print Value: 9789810228439 – Type: isbn-electronic Value: 9789812812148 Titles: – TitleFull: Computational Chemistry: Reviews Of Current Trends Type: main |
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