Breaking the curse of dimension in heavy-element chemistry

Project Information

PCCDX

Grant agreement ID: 702635

DOI

10.3030/702635

Project closed

EC signature date 1 March 2016

Start date 1 July 2016

End date 9 March 2019

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 146 462,40

EU contribution

€ 146 462,40

Coordinated by

UNIWERSYTET MIKOLAJA KOPERNIKA
Poland

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Publications

Peer reviewed articles (6)

Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry

Author(s): Katharina Boguslawski, Paweł Tecmer
Published in: Journal of Chemical Theory and Computation, Issue 13/12, 2017, Page(s) 5966-5983, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.6b01134

Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theory

Author(s): Aleksandra Łachmańska, Paweł Tecmer, Örs Legeza, Katharina Boguslawski
Published in: Physical Chemistry Chemical Physics, Issue 21/2, 2019, Page(s) 744-759, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cp04267e

On the multi-reference nature of plutonium oxides: PuO 2 2+ , PuO 2 , PuO 3 and PuO 2 (OH) 2

Author(s): Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Duperrouzel, André Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valérie Vallet
Published in: Physical Chemistry Chemical Physics, Issue 19/6, 2017, Page(s) 4317-4329, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c6cp05429c

Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations

Author(s): Katharina Boguslawski
Published in: Journal of Chemical Theory and Computation, Issue 15/1, 2018, Page(s) 18-24, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.8b01053

Targeting excited states in all-trans polyenes with electron-pair states

Author(s): Katharina Boguslawski
Published in: The Journal of Chemical Physics, Issue 145/23, 2016, Page(s) 234105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.4972053

Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective

Author(s): Paweł Tecmer, Katharina Boguslawski, Mateusz Borkowski, Piotr S. Żuchowski, Dariusz Kędziera
Published in: International Journal of Quantum Chemistry, 2019, Page(s) e25983, ISSN 0020-7608
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/qua.25983

Book chapters (1)

New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides

Author(s): Aleksandra Leszczyk, Paweł Tecmer, Katharina Boguslawski
Published in: Lexikon der Medizinischen Laboratoriumsdiagnostik, 2019, Page(s) 121-160, ISBN 978-3-662-48985-7
Publisher: Springer Berlin Heidelberg
DOI: 10.1007/978-3-030-11714-6_5