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Information of the project and the call

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Changing the paradigm for strong electron correlation in quantum chemistry

2019/35/B/ST4/01310

Keywords:

strong electron correlation electron correlation energy multireference methods adiabatic connection multiconfiguration density functional theory

Descriptors:

  • ST4_004:

Panel:

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

Host institution :

Politechnika Łódzka, Wydział Fizyki Technicznej, Informatyki i Matematyki Stosowanej

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Katarzyna Dorota Pernal 

Number of co-investigators in the project: 3

Call: OPUS 18 - announced on 2019-09-16

Amount awarded: 665 400 PLN

Project start date (Y-m-d): 2020-07-14

Project end date (Y-m-d): 2024-07-13

Project duration:: 48 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. Dispersion Interactions in Exciton-Localized States. Theory and Applications to π−π* and n−π* Excited States
    Authors:
    Mohammad Reza Jangrouei, Agnieszka Krzemińska, Michał Hapka, Ewa Pastorczak, and Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2023, tom: 18, strony: 3497-3511), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00221 - link to the publication
  2. Dispersion Interactions in Exciton-Localized States. Theory and Applications to π−π* and n−π* Excited States
    Authors:
    Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michał Hapka, Ewa Pastorczak, and Katarzyna Pernal
    Academic press:
    J. Chem. Theory Comput. (rok: 2022, tom: 18, strony: 3497−3511), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00221 - link to the publication
  3. Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection
    Authors:
    P. Beran, M. Matousěk, M. Hapka, K. Pernal, L. Veis
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2021, tom: 17, strony: 7575-7585), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00896 - link to the publication
  4. Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet−Triplet Gaps of Biradicals
    Authors:
    Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, and Katarzyna Pernal
    Academic press:
    J. Phys. Chem. Lett. (rok: 2022, tom: 13, strony: 4570-4578), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.2c00993 - link to the publication
  5. Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet−Triplet Gaps of Biradicals
    Authors:
    Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, and Katarzyna Pernal
    Academic press:
    J. Phys. Chem. Lett. (rok: 2022, tom: 13, strony: 4570-4578), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.2c00993 - link to the publication
  6. Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection
    Authors:
    P. Beran, M. Matousěk, M. Hapka, K. Pernal, L. Veis
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2021, tom: 17, strony: 7575-7585), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00896 - link to the publication
  7. Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection
    Authors:
    P. Beran, M. Matousěk, M. Hapka, K. Pernal, L. Veis
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2021, tom: 17, strony: 7575-7585), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00896 - link to the publication
  8. Interplay between π‐Conjugation and Exchange Magnetism in One- Dimensional Porphyrinoid Polymers
    Authors:
    KalyanBiswas,Maxence Urbani, Ana Sánchez-Grande, Diego Soler-Polo,Koen Lauwaet, Adam Mateǰ, Pingo Mutombo, Libor Veis, Jiri Brabec, Katarzyna Pernal, José M. Gallego, Rodolfo Miranda, David Écija, Pavel Jelínek, Tomás Torres, and José I. Urgel
    Academic press:
    J. Am. Chem. Soc. (rok: 2022, tom: 144, strony: 12725−12731), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/jacs.2c02700 - link to the publication
  9. Interplay between π‐Conjugation and Exchange Magnetism in One- Dimensional Porphyrinoid Polymers
    Authors:
    KalyanBiswas,Maxence Urbani, Ana Sánchez-Grande, Diego Soler-Polo,Koen Lauwaet, Adam Mateǰ, Pingo Mutombo, Libor Veis, Jiri Brabec, Katarzyna Pernal, José M. Gallego, Rodolfo Miranda, David Écija, Pavel Jelínek, Tomás Torres, and José I. Urgel
    Academic press:
    J. Am. Chem. Soc. (rok: 2022, tom: 144, strony: 12725−12731), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/jacs.2c02700 - link to the publication
  10. Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum
    Authors:
    D. Drwal, E. Pastorczak, K. Pernal
    Academic press:
    Journal of Physical Chemistry (rok: 2021, tom: 154, strony: 164102), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/5.0046852 - link to the publication
  11. Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum
    Authors:
    D. Drwal, E. Pastorczak, K. Pernal
    Academic press:
    Journal of Physical Chemistry (rok: 2021, tom: 154, strony: 164102), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/5.0046852 - link to the publication
  12. Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum
    Authors:
    D. Drwal, E. Pastorczak, K. Pernal
    Academic press:
    Journal of Physical Chemistry (rok: 2021, tom: 154, strony: 164102), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/5.0046852 - link to the publication
  13. Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions
    Authors:
    Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski, Michał Przybytek, and Katarzyna Pernal
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2023, tom: 14, strony: 689506903), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.3c01568 - link to the publication
  14. Role of Spin Polarization and Dynamic Correlation in Singlet–Triplet Gap Inversion of Heptazine Derivatives
    Authors:
    Daria Drwal, Mikulas Matousek, Pavlo Golub, Aleksandra Tucholska, Michał Hapka, Jiri Brabec, Libor Veis, and Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2023, tom: 19, strony: 7606-7616), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.3c00781 - link to the publication
  15. Dispersion Interactions in Exciton-Localized States. Theory and Applications to π−π* and n−π* Excited States
    Authors:
    Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michał Hapka, Ewa Pastorczak, and Katarzyna Pernal
    Academic press:
    J. Chem. Theory Comput. (rok: 2022, tom: 18, strony: 3497−3511), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00221 - link to the publication

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