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Multiphoton absorption - the development of simulation protocols

2018/30/E/ST4/00457

Keywords:

multiphoton absorption vibronic coupling anharmonicity inhomogeneous broadening coupled-cluster theory density functional theory computer simulations

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

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

Host institution :

Politechnika Wrocławska

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Robert Zaleśny 

Number of co-investigators in the project: 5

Call: SONATA BIS 8 - announced on 2018-06-15

Amount awarded: 999 000 PLN

Project start date (Y-m-d): 2019-05-06

Project end date (Y-m-d): 2024-10-05

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

Project status: Pending project

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 (18)
  1. Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment
    Authors:
    S. P. Sitkiewicz, E. Matito, J. M. Luis, R. Zaleśny
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 30193-30197), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CP04276F - link to the publication
  2. Postsynthetic framework contraction enhances the two-photon absorption properties of pillar-layered metal-organic frameworks
    Authors:
    D. C. Mayer, J. K. Zaręba, G. Raudaschl-Sieber, A. Pöthig, M. Chołuj, R. Zaleśny, M. Samoć, R. A. Fischer
    Academic press:
    Chemistry of Materials (rok: 2020, tom: 32, strony: 5682-5690), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.chemmater.0c01417 - link to the publication
  3. Multiscale modeling of two-photon probes for Parkinson's diagnostics based on monoamine oxidase B biomarker
    Authors:
    N. A. Murugan, R. Zaleśny
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2020, tom: 60, strony: 3854-3863), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jcim.0c00423 - link to the publication
  4. A new computational tool for interpreting the infrared spectra of molecular complexes
    Authors:
    A. Iglesias-Reguant, H. Reis, M. Medved, J. M. Luis, R. Zaleśny
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 11658-11664), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2CP03562F - link to the publication
  5. How reliable are modern density functional approximations to simulate vibrational spectroscopies?
    Authors:
    S. P. Sitkiewicz, R. Zaleśny, E. Ramos-Cordoba, J. M. Luis, E. Matito.
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2022, tom: 13, strony: 5963-5968), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.2c01278 - link to the publication
  6. Hyperpolarizabilities of push–pull chromophores in solution: Interplay between electronic and vibrational contributions
    Authors:
    T. Hrivnak, M. Medved, W. Bartkowiak, R. Zaleśny
    Academic press:
    Molecules (rok: 2022, tom: 27, strony: 8738), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules27248738 - link to the publication
  7. Much of a muchness: On the origins of two- and three-photon absorption activity of dipolar Y-shaped chromophores
    Authors:
    M. Choluj, R. Behera, E. F. Petrusevich, W. Bartkowiak, Md. M. Alam, R. Zaleśny
    Academic press:
    The Journal of Physical Chemistry A (rok: 2022, tom: 126, strony: 752-759), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c10098 - link to the publication
  8. Accurate nonlinear optical properties of solvated para-nitroaniline predicted by an electrostatic discrete local field approach
    Authors:
    T. Hrivnák, H. Reis, P. Neogrády, R. Zaleśny, M. Medved'
    Academic press:
    The Journal of Physical Chemistry B (rok: 2020, tom: 24, strony: 10195-10209), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.0c06046 - link to the publication
  9. Choosing bad versus worse: Predictions of two-photon-absorption strengths based on popular density functional approximations
    Authors:
    M. Chołuj, Md. M. Alam, M. T. P. Beerepoot, S. P. Sitkiewicz, E. Matito, K. Ruud, R. Zaleśny
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2022, tom: 18, strony: 1046-1060), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c01056 - link to the publication
  10. Chromophore planarity, –BH bridge effect, and two-photon activity: Bi- and ter-phenyl derivatives as a case study
    Authors:
    S. S. Rajput, R. Zaleśny, Md. M. Alam
    Academic press:
    The Journal of Physical Chemistry A (rok: 2023, tom: 127, strony: 7928–7936), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.3c04288 - link to the publication
  11. Computational design of two-photon active organic molecules for infrared responsive materials
    Authors:
    R. Zaleśny, Md. M. Alam, P. N. Day, K. A. Nguyen, R. Pachter, C.-K. Lim, P. N. Prasad, H. Ågren
    Academic press:
    Journal of Materials Chemistry C (rok: 2020, tom: 8, strony: 9867-9873), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D0TC01807D - link to the publication
  12. Computational investigations into two-photon fibril imaging using the DANIR-2c probe
    Authors:
    N. A. Murugan, R. Zaleśny
    Academic press:
    The Journal of Physical Chemistry B (rok: 2023, tom: 127, strony: 3119–3125), Wydawca: Americal Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.2c07783 - link to the publication
  13. Cost-effective simulations of vibrationally-resolved absorption spectra of fluorophores with machine-learning-based inhomogeneous broadening
    Authors:
    E. F. Petrusevich, M. H. E. Bousquet, B. Ośmiałowski, D. Jacquemin, J. M. Luis, R. Zaleśny
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2023, tom: 19, strony: 2304-2315), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c01285 - link to the publication
  14. Interlayer-sensitized linear and nonlinear photoluminescence of quasi-2D hybrid perovskites using aggregation-induced enhanced emission active organic cation layers
    Authors:
    C. K. Lim, M. Maldonado, R. Zaleśny, R. Valiev, H. Agren, A. S. L. Gomes, J. Jiang, R. Pachter, P. N. Prasad
    Academic press:
    Advanced Functional Materials (rok: 2020, tom: 30, strony: 1909375), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/adfm.201909375 - link to the publication
  15. A computational strategy for the design of photochromic derivatives based on diarylethene and nickel dithiolene with large contrast in nonlinear optical properties
    Authors:
    A. Avramopoulos, R. Zaleśny, H. Reis, M. G. Papadopoulos
    Academic press:
    The Journal of Physical Chemistry C (rok: 2020, tom: 124, strony: 4221-4241), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.9b10563 - link to the publication
  16. Are accelerated and enhanced wave function methods accurate to compute static linear and nonlinear optical properties?
    Authors:
    C. Naim, P. Besalú-Sala, R. Zaleśny, J. M. Luis, F. Castet, E. Matito
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2023, tom: 19, strony: 1474-1485), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c01212 - link to the publication
  17. Linear and nonlinear absorption properties of hemicyanine dyes containing 5-(4H)-oxazolone as heterocyclic ring
    Authors:
    M. Gordel-Wójcik, M. Nyk, P. Śmiałek, E. F. Petrusevich, W. Bartkowiak, M. Samoć, B. Jęddrzejewska
    Academic press:
    Dyes and Pigments (rok: 2022, tom: 208, strony: 110772), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.dyepig.2022.110772 - link to the publication
  18. Toward accurate two-photon absorption spectrum simulations: Exploring the landscape beyond the generalized gradient approximation
    Authors:
    K. Ahmadzadeh, X. Li, Z. Rinkevicius, P. Norman, R. Zaleśny
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2024, tom: 15, strony: 969–974), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.3c03513 - link to the publication

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