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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From structure to dehydrogenation reactions - theoretical investigations on homopolar dihydrogen interactions in hydrogen storage and other nanomaterials.

2017/26/E/ST4/00104

Keywords:

Dihydrogen interactions hydrogen storage materials dehydrogenation reactions chemical bond theory

Descriptors:

  • ST4_15:

Panel:

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

Host institution :

Uniwersytet Jagielloński, Wydział Chemii

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Mariusz Paweł Mitoraj 

Number of co-investigators in the project: 7

Call: SONATA BIS 7 - announced on 2017-06-14

Amount awarded: 1 251 400 PLN

Project start date (Y-m-d): 2018-04-19

Project end date (Y-m-d): 2025-04-18

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 (17)
  • Book publications / chapters in book publications (1)
  1. Clarifying notes on the bonding analysis adopted by the energy decomposition analysis
    Authors:
    F. Matthias Bickelhaupt, C. Fonseca Guerra, Mariusz Mitoraj, F. Sagan,Artur Michalak,Sudip Pan, Gernot Frenking
    Academic press:
    PhysicalChemistryChemicalPhysics-PCCP (rok: 2022, tom: 24, strony: 15726–15735), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d2cp02153f - link to the publication
  2. Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho-Xylene Isomers
    Authors:
    Mariusz P. Mitoraj,Filip Sagan,Dariusz W. Szczepanik,Jurgens H. de Lange,Aleksandra L. Ptaszek,Daniel M. E. van Niekerk,Ignacy Cukrowski
    Academic press:
    ChemPhysChem (rok: 2020, tom: 21, strony: 494 –502), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/cphc.202000066 - link to the publication
  3. Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective
    Authors:
    Paweł Śliwa,Mariusz P. Mitoraj, Filip Sagan, Jarosław Handzlik
    Academic press:
    Journal of Molecular Modeling (rok: 2019, tom: 25, strony: 331-346), Wydawca: Springer
    Status:
    Published
    DOI:
    brak - link to the publication
  4. Cyclodextrin-induced acidity modification of substituted cathinones studied by capillary electrophoresis supported by density functional theory calculations
    Authors:
    Paweł Mateusz Nowak,∗ Katarzyna Oleseka, Michał Woźniakiewicz, Mariusz Mitoraj,Filip Sagan, Paweł Kościelniak
    Academic press:
    Journal of Chromatography A (rok: 2018, tom: 1580, strony: 142-151), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.036 - link to the publication
  5. Chameleon-like Nature of Anagostic Interactions and Its Impact on Metalloaromaticity in Square-Planar Nickel Complexes
    Authors:
    Mariusz P. Mitoraj, Maria G. Babashkina,Koen Robeyns,Filip Sagan,Dariusz W. Szczepanik,Yulia V. Seredina,Yann Garcia,Damir A. Safin
    Academic press:
    Organometallics (rok: 2019, tom: 38, strony: 1973−1981), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.organomet.9b00062 - link to the publication
  6. Substituent Effect on Conformational Preferences in Ground and Excited States of Selected Schiff Bases: An Insight from Theoretical Calculations
    Authors:
    Mercedes Kukułka, Monika Srebro-Hooper, and Mariusz P. Mitoraj
    Academic press:
    J. Phys. Chem. A 2020, 124, 63−73 (rok: 2020, tom: 124, strony: 63-73), Wydawca: ACS
    Status:
    Published
    DOI:
    acs.jpca.9b10254 - link to the publication
  7. London Dispersion Forces in Crystal Packing of Thiourea Derivatives
    Authors:
    Mariusz P. Mitoraj,* Maria G. Babashkina, Alexey Y. Isaev, Yana M. Chichigina, Koen Robeyns, Yann Garcia, Damir A. Safin
    Academic press:
    Crystal Growth & Design (ACS) (rok: 2018, tom: 18, strony: 5385−5397), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.cgd.8b00783 - link to the publication
  8. Extended lead(II) architectures engineered via tetrel bonding interactions
    Authors:
    Ghodrat Mahmoudi, *Ennio Zangrando, Mariusz P. Mitoraj, * Atash V. Gurbanov, Fedor I. Zubkov, Maryam Moosavifar, Irina A. Konyaeva,Alexander M. Kirillov, Damir A. Safin
    Academic press:
    New.J.Chem. (rok: 2018, tom: 42, strony: 4959-4971), Wydawca: RCS
    Status:
    Published
    DOI:
    10.1039/c8nj00525g - link to the publication
  9. Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations
    Authors:
    Ghodrat Mahmoudi,Maria G. Babashkina, Waldemar Maniukiewicz,Farhad Akbari Afkhami, Bharath Babu Nunna, Fedor I. Zubkov, Aleksandra L. Ptaszek, Dariusz W. Szczepanik, Mariusz P. Mitoraj,* Damir A. Safin
    Academic press:
    International Journal of Molecular Sciences (rok: 2021, tom: 22, strony: 5337-5357), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/ijms22105337 - link to the publication
  10. Lead(II) coordination polymers driven by pyridine-hydrazine donors: from anion-guided self-assembly to structural features
    Authors:
    Ghodrat Mahmoudi,Farhad Akbari Afkhami,Alan R. Kennedy,Fedor I. Zubkov,Ennio Zangrando,Alexander M. Kirillov, Elies Molins, Mariusz P. Mitoraj, Damir A. Safin
    Academic press:
    Dalton Transactions (rok: 2020, tom: 49, strony: 11238–11248), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d0dt01704c - link to the publication
  11. Effect of Solvent on the Structural Diversity of Quasi-Aromatic Möbius Cadmium(II) Complexes Fabricated from the Bulky N6 Tetradentate Helical Ligand
    Authors:
    Mariusz P. Mitoraj,* Ghodrat Mahmoudi, Farhad Akbari Afkhami, Alfonso Castiñeiras, Gerald Giester, Irina A. Konyaeva, Ali Akbar Khandar, Fengrui Qu,*Arunava Gupta,* Filip Sagan,Dariusz W. Szczepanik, Damir A. Safin
    Academic press:
    Cryst. Growth Des. (rok: 2019, tom: 19, strony: 1649−1659), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.cgd.8b01569 - link to the publication
  12. Structural versatility of the quasi-aromatic M¨obius type zinc(II)-pseudohalide complexes – experimental and theoretical investigations
    Authors:
    Mariusz P. Mitoraj, Farhad Akbari Afkhami, Ghodrat Mahmoudi, Ali Akbar Khandar,Atash V. Gurbanov, Fedor I. Zubkov, Rory Waterman,Maria G. Babashkina,Dariusz W. Szczepanik, Himanshu S. Jena, Damir A. Safin
    Academic press:
    RSC Adv (rok: 2019, tom: 9, strony: 23764–23773), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    brak - link to the publication
  13. N-Thiophosphorylthioureas RNHC(S)NHP(S)(OiPr)2 as an Excellent Platform for Studying the Synergy between Hydrogen-Hydrogen Bonding and Other Families of Non-Covalent Interactions
    Authors:
    Mariusz P. Mitoraj,* Filip Sagan, Maria G. Babashkina, Alexey Y. Isaev, Yana M. Chichigina, Damir A. Safin
    Academic press:
    European Journal of Organic Chemistry (rok: 2019, tom: brak, strony: 493–503), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/ejoc.201801041 - link to the publication
  14. An extended supramolecular coordination compound produced from PbCl2 and N′- isonicotinoylpicolinohydrazonamide
    Authors:
    Isabel Garcia-Santos, Tamara Iglesias-Pereiro,Elena Labisbal,Alfonso Castiñeiras, Bagher Eftekhari-Sis, Ghodrat Mahmoudi,Filip Sagan,Mariusz P. Mitoraj,Damir A. Safin
    Academic press:
    CrystEngComm (rok: 2024, tom: 26, strony: 1252–1260), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d3ce01066j - link to the publication
  15. Resonance Assisted Hydrogen Bonding Phenomenon Unveiled through Both Experiments and Theory: A New Family of Ethyl N-Salicylideneglycinate Dyes
    Authors:
    Dinara S. Shapenova,Alexey A. Shiryaev,Michael Bolte,Mercedes Kukułka,Dariusz W. Szczepanik,James Hooper,Maria G. Babashkina,Ghodrat Mahmoudi,Mariusz P. Mitoraj,Damir A. Safin
    Academic press:
    Chem. Eur. J. (rok: 2020, tom: 26, strony: 12987 – 12995), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/chem.202001551 - link to the publication
  16. Kinetic and Potential Energy Contributions to a Chemical Bond from the Charge and Energy Decomposition Scheme of Extended Transition State Natural Orbitals for Chemical Valence
    Authors:
    Filip Sagan, Mariusz P. Mitoraj
    Academic press:
    The Journal of Physical Chemistry A (rok: 2019, tom: 123, strony: 4616−4622), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpca.9b01420 - link to the publication
  17. Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions
    Authors:
    Alexey A. Shiryaev,Tatyana M. Burkhanova,Mariusz P. Mitoraj,Mercedes Kukulka,Filip Sagan,Ghodrat Mahmoudi,Maria G. Babashkina,Michael Bolte,Damir A. Safin
    Academic press:
    IUCr (rok: 2021, tom: 8, strony: 351–361), Wydawca: International Union of Crystallography
    Status:
    Published
    DOI:
    10.1107/S2052252521000610 - link to the publication
  1. Non-covalent Interactions in Selected Transition Metal Complexes
    Authors:
    Mitoraj Mariusz Paweł*, Sagan Filip
    Book:
    Status:
    Accepted for publication

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