Devising Reliable Electronic Structure Schemes through Eclectic Design

Project Information

DRESSED-pCCD

Grant agreement ID: 101077420

DOI

10.3030/101077420

EC signature date 17 January 2023

Start date 1 October 2023

End date 30 September 2028

Funded under

• European Research Council (ERC)

Total cost

€ 1 218 088,00

EU contribution

€ 1 218 088,00

Coordinated by

UNIWERSYTET MIKOLAJA KOPERNIKA
Poland

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Data Management Plan (1)

Data Management Plan

Drafting of Data Management plan.

Publications

Peer reviewed articles (18)

Journal of Chemical Theory and Computation

Author(s): Ram Dhari Pandey; Matheus Morato F. de Moraes; Katharina Boguslawski; Pawel Tecmer
Published in: Journal of Chemical Theory and Computation, 2025, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/ACS.JCTC.5C00057

Expectation Value-pCCD-Based Methods for Single-Electron Properties

Author(s): Rahul Chakraborty, Somayeh Ahmadkhani, Julian Świerczyński, Katharina Boguslawski, Paweł Tecmer
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, ISSN 1089-5639
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JPCA.5C03859

Journal of Chemical Physics

Author(s): Seyedehdelaram Jahani; Somayeh Ahmadkhani; Katharina Boguslawski; Paweł Tecmer
Published in: The Journal of Chemical Physics, 2025, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.48550/ARXIV.2502.03098

Journal of Physical Chemistry A

Author(s): Rahul Chakraborty; Somayeh Ahmadkhani; Julian Świerczyński; Katharina Boguslawski; Paweł Tecmer
Published in: The Journal of Physical Chemistry A, 2025, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/ACS.JPCA.5C03859

Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties

Author(s): Somayeh Ahmadkhani, Katharina Boguslawski, Paweł Tecmer
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.48550/ARXIV.2411.10239

Journal of Chemical Theory and Computation

Author(s): Rahul Chakraborty; Matheus Morato F. de Moraes; Katharina Boguslawski; Artur Nowak; Julian Świerczyński; Paweł Tecmer
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.48550/ARXIV.2404.06385

Physical Chemistry Chemical Physics

Author(s): Marta Gałyńska; Matheus Morato F. de Moraes; Paweł Tecmer; Katharina Boguslawski
Published in: Physical Chemistry Chemical Physics, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.48550/ARXIV.2406.14037

Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models

Author(s): Marta Gałyńska, Katharina Boguslawski
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C00172

Journal of Chemical Theory and Computation

Author(s): Lena Szczuczko; Marta Gałyńska; Maximilian H. Kriebel; Paweł Tecmer; Katharina Boguslawski
Published in: Journal of Chemical Theory and Computation, 2025, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/ACS.JCTC.5C00186

Journal of Physical Chemistry A

Author(s): Marta Gałyńska; Paweł Tecmer; Katharina Boguslawski
Published in: The Journal of Physical Chemistry A, 2024, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.48550/ARXIV.2406.14716

Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation

Author(s): Rahul Chakraborty, Matheus Morato F. de Moraes, Katharina Boguslawski, Artur Nowak, Julian Świerczyński, Paweł Tecmer
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.48550/ARXIV.2404.06385

Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods

Author(s): Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski, Paweł Tecmer
Published in: The Journal of Chemical Physics, Issue 162, 2025, ISSN 0021-9606
Publisher: AIP Publishing
DOI: 10.48550/ARXIV.2502.03098

Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study

Author(s): Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer, Katharina Boguslawski
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.48550/ARXIV.2406.14037

Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes

Author(s): Lena Szczuczko, Marta Gałyńska, Maximilian H. Kriebel, Paweł Tecmer, Katharina Boguslawski
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C00186

Journal of Chemical Theory and Computation

Author(s): Marta Gałyńska; Katharina Boguslawski
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/ACS.JCTC.4C00172

Journal of Chemical Theory and Computation

Author(s): Somayeh Ahmadkhani; Katharina Boguslawski; Paweł Tecmer
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.48550/ARXIV.2411.10239

Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light Emitters

Author(s): Ram Dhari Pandey, Matheus Morato F. de Moraes, Katharina Boguslawski, Pawel Tecmer
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C00057

Exploring Electron Affinities, LUMO Energies, and Band Gaps with Electron-Pair Theories

Author(s): Marta Gałyńska, Paweł Tecmer, Katharina Boguslawski
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, ISSN 1089-5639
Publisher: American Chemical Society (ACS)
DOI: 10.48550/ARXIV.2406.14716