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dc.contributor.author
Gertig, Christoph
dc.contributor.author
Leonhard, Kai
dc.contributor.author
Bardow, André
dc.date.accessioned
2021-07-19T16:11:09Z
dc.date.available
2021-01-19T14:24:44Z
dc.date.available
2021-01-20T11:02:19Z
dc.date.available
2021-07-19T16:11:09Z
dc.date.issued
2020-03
dc.identifier.issn
2211-3398
dc.identifier.other
10.1016/j.coche.2019.11.007
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/463779
dc.identifier.doi
10.3929/ethz-b-000463779
dc.description.abstract
Computer-Aided Molecular Design (CAMD) enables the automated exploration of chemical space and thus offers great possibilities for efficient design of chemical products. The key to reliable CAMD is a sound prediction of the properties of desired products, where quantum chemistry-based (quantum chemical, QC) prediction methods offer unique opportunities. In this article, we discuss CAMD methods based on QC and highlight two important fields of application: the design of solvents and of molecular catalysts. Screening of separation solvents based on physical property targets can be regarded as established by now. However, the integration of molecular design and process design remains an important challenge. For the design of reactive systems, transition state theory provides a sound basis. However, efficient CAMD methods and tools based on quantum chemistry are still in their infancy. Recent results and the unexplored opportunities of quantum chemistry make the development of QC-based CAMD methods a promising field of research.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Elsevier
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.title
Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
dc.date.published
2020-01-14
ethz.journal.title
Current Opinion in Chemical Engineering
ethz.journal.volume
27
en_US
ethz.pages.start
89
en_US
ethz.pages.end
97
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.publication.place
Amsterdam
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02130 - Dep. Maschinenbau und Verfahrenstechnik / Dep. of Mechanical and Process Eng.::02668 - Inst. f. Energie- und Verfahrenstechnik / Inst. Energy and Process Engineering::09696 - Bardow, André / Bardow, André
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02130 - Dep. Maschinenbau und Verfahrenstechnik / Dep. of Mechanical and Process Eng.::02668 - Inst. f. Energie- und Verfahrenstechnik / Inst. Energy and Process Engineering::09696 - Bardow, André / Bardow, André
ethz.date.deposited
2021-01-19T14:24:52Z
ethz.source
BATCH
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2021-01-20T11:02:28Z
ethz.rosetta.lastUpdated
2023-02-06T22:14:18Z
ethz.rosetta.versionExported
true
ethz.COinS
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