Modeling of the spectroscopy of core electrons with density functional theory (English)
- New search for: Besley, Nicholas A.
- New search for: Besley, Nicholas A.
In:
Wiley Interdisciplinary Reviews: Computational Molecular Science
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11
, 6
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2021
- Article (Journal) / Electronic Resource
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Title:Modeling of the spectroscopy of core electrons with density functional theory
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Contributors:Besley, Nicholas A. ( author )
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Published in:
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Publisher:
- New search for: Wiley Periodicals, Inc.
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Publication date:2021-11-01
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Size:22 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 11, Issue 6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Modeling of the spectroscopy of core electrons with density functional theoryBesley, Nicholas A. et al. | 2021
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Investigations of water/oxide interfaces by molecular dynamics simulationsWang, Ruiyu / Klein, Michael L. / Carnevale, Vincenzo / Borguet, Eric et al. | 2021
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Gator: A Python‐driven program for spectroscopy simulations using correlated wave functionsRehn, Dirk R. / Rinkevicius, Zilvinas / Herbst, Michael F. / Li, Xin / Scheurer, Maximilian / Brand, Manuel / Dempwolff, Adrian L. / Brumboiu, Iulia E. / Fransson, Thomas / Dreuw, Andreas et al. | 2021
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Cover Image, Volume 11, Issue 6Geronimo, Inacrist / Vidossich, Pietro / Donati, Elisa / De Vivo, Marco et al. | 2021
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Theoretical modeling for interfacial catalysisZhou, Lingyun / Zhuo, Lingshu / Yuan, Ruming / Fu, Gang et al. | 2021
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Issue Information| 2021
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Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methodsLiu, Junzi / Cheng, Lan et al. | 2021
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Computational investigations of polymerase enzymes: Structure, function, inhibition, and biotechnologyGeronimo, Inacrist / Vidossich, Pietro / Donati, Elisa / De Vivo, Marco et al. | 2021
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Rational design of allosteric modulators: Challenges and successesChatzigoulas, Alexios / Cournia, Zoe et al. | 2021
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Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methodsBorrelli, Raffaele / Gelin, Maxim F. et al. | 2021
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Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing forceMaeda, Satoshi / Harabuchi, Yu et al. | 2021
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Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniquesPablo‐García, Sergio / García‐Muelas, Rodrigo / Sabadell‐Rendón, Albert / López, Núria et al. | 2021