Breaking the curse of dimension in heavy-element chemistry

Informazioni relative al progetto

PCCDX

ID dell’accordo di sovvenzione: 702635

DOI 10.3030/702635

Progetto chiuso

Data della firma CE 1 Marzo 2016

Data di avvio 1 Luglio 2016

Data di completamento 9 Marzo 2019

Finanziato da

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Costo totale € 146 462,40

Contributo UE € 146 462,40

Coordinato da

UNIWERSYTET MIKOLAJA KOPERNIKA W TORUNIU
Poland

Pubblicazioni

Peer reviewed articles (6)

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

Autori: Katharina Boguslawski, Paweł Tecmer
Pubblicato in: Journal of Chemical Theory and Computation, Numero 13/12, 2017, Pagina/e 5966-5983, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.6b01134

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

Autori: Aleksandra Łachmańska, Paweł Tecmer, Örs Legeza, Katharina Boguslawski
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/2, 2019, Pagina/e 744-759, ISSN 1463-9076
Editore: 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

Autori: Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Duperrouzel, André Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valérie Vallet
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/6, 2017, Pagina/e 4317-4329, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c6cp05429c

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

Autori: Katharina Boguslawski
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/1, 2018, Pagina/e 18-24, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b01053

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

Autori: Katharina Boguslawski
Pubblicato in: The Journal of Chemical Physics, Numero 145/23, 2016, Pagina/e 234105, ISSN 0021-9606
Editore: 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

Autori: Paweł Tecmer, Katharina Boguslawski, Mateusz Borkowski, Piotr S. Żuchowski, Dariusz Kędziera
Pubblicato in: International Journal of Quantum Chemistry, 2019, Pagina/e e25983, ISSN 0020-7608
Editore: John Wiley & Sons Inc.
DOI: 10.1002/qua.25983

Book chapters (1)

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

Autori: Aleksandra Leszczyk, Paweł Tecmer, Katharina Boguslawski
Pubblicato in: Lexikon der Medizinischen Laboratoriumsdiagnostik, 2019, Pagina/e 121-160, ISBN 978-3-662-48985-7
Editore: Springer Berlin Heidelberg
DOI: 10.1007/978-3-030-11714-6_5