Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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New extensions and applications of symmetry adapted perturbation theory

2019/34/E/ST4/00407

Keywords:

potential energy surface intermolecular interaction chemical reactions van der Waals complexes many-body perturbation theory

Descriptors:

  • ST4_1: Physical chemistry, chemical physics
  • ST4_4: Theoretical and computational chemistry
  • ST4_17: Chemical reactions: mechanisms, thermodynamics, kinetics

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Mikołaja Kopernika w Toruniu, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj.

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Piotr Szymon Żuchowski 

Number of co-investigators in the project: 6

Call: SONATA BIS 9 - announced on 2019-06-17

Amount awarded: 2 477 200 PLN

Project start date (Y-m-d): 2020-03-30

Project end date (Y-m-d): 2025-03-29

Project duration:: 60 months (the same as in the proposal)

Project status: Project completed

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Information in the final report

  • Publication in academic press/journals (15)
  1. H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations
    Authors:
    Patricia Vindel-Zandbergen, Dariusz Kȩdziera, Michał Żółtowski, Jacek Kłos, Piotr Żuchowski ,Peter M. Felker ,François Lique, Zlatko Bacić
    Academic press:
    Journal of Chemical Physics (rok: 2023, tom: 159, strony: 174302), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/5.0173751 - link to the publication
  2. Observation of the -wave shape resonance in atom-molecule collisions
    Authors:
    Baruch Margulis, Prerna Paliwal, Wojciech Skomorowski, Mariusz Pawlak, Piotr S. Żuchowski, and Edvardas Narevicius
    Academic press:
    Physical Review Research (rok: 2022, tom: 4, strony: 43042), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/PhysRevResearch.4.043042 - link to the publication
  3. Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator
    Authors:
    Piotr S. Zuchowski, Robert Moszyński
    Academic press:
    Journal of Chemical Theory and Computations (rok: 2023, tom: 19, strony: 1177–1185), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00902 - link to the publication
  4. Supramolecular Approach to Tuning the Photophysical Properties of Quadrupolar Squaraines
    Authors:
    Anna Kaczmarek-Kedziera, Borys Osmialowski, Piotr Zuchowski, Dariusz Kedziera
    Academic press:
    Frontiers Chemistry (rok: 2022, tom: 9, strony: 800541), Wydawca: Frontiers
    Status:
    Published
    DOI:
    10.3389/fchem.2021.800541 - link to the publication
  5. Theoretical study of the CO2–O2 van der Waals complex: potential energy surface and applications
    Authors:
    Yosra Ajila, Ernesto Quintas-Sánchez, Bilel Mehnen, Piotr S. Żuchowski, Filip Brzęk, Nayla El-Kork, Marko Gacesa, Richard Dawes, and Majdi Hochlaf
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2022, tom: 24, strony: 28984-28993), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D2CP04101D - link to the publication
  6. Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex
    Authors:
    Eya Derbali, Yosra Ajili, Bilel Mehnen, Piotr S. Żuchowski, Dariusz Kędziera, Muneerah Mogren Al-Mogren, Nejm-Edine Jaidane, Majdi Hochlaf
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 30198-30210), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CP02720A - link to the publication
  7. Electronic Structure and Spectroscopy of the AuO+ Cation
    Authors:
    B Mehnen, P Żuchowski, D Kedziera, R Linguerri, M Hochlaf
    Academic press:
    Journal of Physical Chemistry A (rok: 2022, tom: 126, strony: 8119-8126), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpca.2c04594 - link to the publication
  8. Supramolecular Approach to Tuning the Photophysical Properties of Quadrupolar Squaraines
    Authors:
    Anna Kaczmarek-Kedziera, Borys Osmialowski, Piotr Zuchowski, Dariusz Kedziera
    Academic press:
    Frontiers Chemistry (rok: 2022, tom: 9, strony: 800541), Wydawca: Frontiers
    Status:
    Published
    DOI:
    10.3389/fchem.2021.800541 - link to the publication
  9. Electronic Structure and Spectroscopy of the AuO+ Cation
    Authors:
    B Mehnen, P Żuchowski, D Kedziera, R Linguerri, M Hochlaf
    Academic press:
    Journal of Physical Chemistry A (rok: 2022, tom: 126, strony: 8119-8126), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpca.2c04594 - link to the publication
  10. Theoretical study of the CO2–O2 van der Waals complex: potential energy surface and applications
    Authors:
    Yosra Ajila, Ernesto Quintas-Sánchez, Bilel Mehnen, Piotr S. Żuchowski, Filip Brzęk, Nayla El-Kork, Marko Gacesa, Richard Dawes, and Majdi Hochlaf
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2022, tom: 24, strony: 28984-28993), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D2CP04101D - link to the publication
  11. Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation
    Authors:
    Bartosz Tyrcha, Filip Brzęk, Piotr S. Żuchowski
    Academic press:
    Journal of Chemical Physics (rok: 2023, tom: 160, strony: 44118), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/5.0184750 - link to the publication
  12. Gas phase Elemental abundances in Molecular cloudS (GEMS) VIII. Unlocking the CS chemistry: The CH + S → CS + H and C2 + S → CS + C reactions
    Authors:
    Carlos M. R. Rocha, Octavio Roncero, Niyazi Bulut, Piotr Zuchowski, David Navarro-Almaida, Asunción Fuente, Valentine Wakelam, Jean-Christophe Loison, Evelyne Roueff, Javier R. Goicoechea, Gisela Esplugues, Leire Beitia-Antero, Paola Caselli, Valerio Lattanzi, Jaime Pineda, Romane Le Gal, Marina Rodríguez-Baras and Pablo Riviere-Marichalar
    Academic press:
    Astronomy & Astrophysics (rok: 2023, tom: 677, strony: A41), Wydawca: EDP Sciences
    Status:
    Published
    DOI:
    10.1051/0004-6361/202346967 - link to the publication
  13. Supramolecular Approach to Tuning the Photophysical Properties of Quadrupolar Squaraines
    Authors:
    Anna Kaczmarek-Kedziera, Borys Osmialowski, Piotr Zuchowski, Dariusz Kedziera
    Academic press:
    Frontiers Chemistry (rok: 2022, tom: 9, strony: 800541), Wydawca: Frontiers
    Status:
    Published
    DOI:
    10.3389/fchem.2021.800541 - link to the publication
  14. Observation of the -wave shape resonance in atom-molecule collisions
    Authors:
    Baruch Margulis, Prerna Paliwal, Wojciech Skomorowski, Mariusz Pawlak, Piotr S. Żuchowski, and Edvardas Narevicius
    Academic press:
    Physical Review Research (rok: 2022, tom: 4, strony: 43042), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/PhysRevResearch.4.043042 - link to the publication
  15. Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator
    Authors:
    Piotr S. Zuchowski, Robert Moszyński
    Academic press:
    Journal of Chemical Theory and Computations (rok: 2023, tom: 19, strony: 1177–1185), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00902 - link to the publication

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