Devising Reliable Electronic Structure Schemes through Eclectic Design

Informazioni relative al progetto

DRESSED-pCCD

ID dell’accordo di sovvenzione: 101077420

DOI

10.3030/101077420

Data della firma CE 17 Gennaio 2023

Data di avvio 1 Ottobre 2023

Data di completamento 30 Settembre 2028

Finanziato da

• European Research Council (ERC)

Costo totale

€ 1 218 088,00

Contributo UE

€ 1 218 088,00

Coordinato da

UNIWERSYTET MIKOLAJA KOPERNIKA
Poland

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Risultati finali

Data Management Plan (1)

Data Management Plan

Drafting of Data Management plan.

Pubblicazioni

Peer reviewed articles (18)

Journal of Chemical Theory and Computation

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

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

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

Journal of Chemical Physics

Autori: Seyedehdelaram Jahani; Somayeh Ahmadkhani; Katharina Boguslawski; Paweł Tecmer
Pubblicato in: The Journal of Chemical Physics, 2025, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.48550/ARXIV.2502.03098

Journal of Physical Chemistry A

Autori: Rahul Chakraborty; Somayeh Ahmadkhani; Julian Świerczyński; Katharina Boguslawski; Paweł Tecmer
Pubblicato in: The Journal of Physical Chemistry A, 2025, ISSN 1089-5639
Editore: 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

Autori: Somayeh Ahmadkhani, Katharina Boguslawski, Paweł Tecmer
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, ISSN 1549-9618
Editore: American Chemical Society (ACS)
DOI: 10.48550/ARXIV.2411.10239

Journal of Chemical Theory and Computation

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

Physical Chemistry Chemical Physics

Autori: Marta Gałyńska; Matheus Morato F. de Moraes; Paweł Tecmer; Katharina Boguslawski
Pubblicato in: Physical Chemistry Chemical Physics, 2024, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.48550/ARXIV.2406.14037

Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models

Autori: Marta Gałyńska, Katharina Boguslawski
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, ISSN 1549-9618
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C00172

Journal of Chemical Theory and Computation

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

Journal of Physical Chemistry A

Autori: Marta Gałyńska; Paweł Tecmer; Katharina Boguslawski
Pubblicato in: The Journal of Physical Chemistry A, 2024, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.48550/ARXIV.2406.14716

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

Autori: Rahul Chakraborty, Matheus Morato F. de Moraes, Katharina Boguslawski, Artur Nowak, Julian Świerczyński, Paweł Tecmer
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, ISSN 1549-9618
Editore: 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

Autori: Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski, Paweł Tecmer
Pubblicato in: The Journal of Chemical Physics, Numero 162, 2025, ISSN 0021-9606
Editore: AIP Publishing
DOI: 10.48550/ARXIV.2502.03098

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

Autori: Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer, Katharina Boguslawski
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, ISSN 1463-9076
Editore: 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

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

Journal of Chemical Theory and Computation

Autori: Marta Gałyńska; Katharina Boguslawski
Pubblicato in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/ACS.JCTC.4C00172

Journal of Chemical Theory and Computation

Autori: Somayeh Ahmadkhani; Katharina Boguslawski; Paweł Tecmer
Pubblicato in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editore: 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

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

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

Autori: Marta Gałyńska, Paweł Tecmer, Katharina Boguslawski
Pubblicato in: The Journal of Physical Chemistry A, Numero 128, 2024, ISSN 1089-5639
Editore: American Chemical Society (ACS)
DOI: 10.48550/ARXIV.2406.14716