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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Molecular vibrations and nonlinear optical properties

2011/01/D/ST4/03149

Keywords:

two-photon absorption hyperpolarizability molecular vibrations density functional theory

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, Wydział Chemiczny

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Robert Zaleśny 

Number of co-investigators in the project: 4

Call: SONATA 1 - announced on 2011-03-15

Amount awarded: 120 300 PLN

Project start date (Y-m-d): 2011-12-01

Project end date (Y-m-d): 2014-11-30

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Wieloprocesorowy serwer obliczeniowy (15 000 PLN)

Information in the final report

  • Publication in academic press/journals (7)
  1. Anharmonicity contributions to the vibrational first and second hyperpolarizability of para-disubstituted benzenes
    Authors:
    R. Zaleśny
    Academic press:
    Chemical Physics Letters (rok: 2014, tom: 595-596, strony: 109-112), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2014.01.041 - link to the publication
  2. New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes
    Authors:
    A. Baranowska-Łączkowska, B. Fernandez, R. Zaleśny
    Academic press:
    Journal of Computational Chemistry (rok: 2013, tom: 34, strony: 275-283), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.23124 - link to the publication
  3. Benchmark of density functionals for vibronic coupling in two-photon absorption
    Authors:
    R. Zaleśny, G. Tian, C. Hättig, W. Bartkowiak, H. Agren
    Academic press:
    Journal of Computational Chemistry , Wydawca: Wiley
    Status:
    Submitted
    DOI:
    brak - link to the publication
  4. Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene
    Authors:
    R. Zaleśny, R. W. Góra, J. Kozłowska, J. M. Luis, H. Agren, W. Bartkowiak
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2013, tom: 9, strony: 3463-3472), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/ct400410m - link to the publication
  5. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities
    Authors:
    I. W. Bulik, R. Zaleśny, W. Bartkowiak, J. M. Luis, B. Kirtman, G. E. Scuseria, A. Avramopoulos, H. Reis, M. G. Papadopoulos
    Academic press:
    Journal of Computational Chemistry (rok: 2013, tom: 34, strony: 1775-1784), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.23316 - link to the publication
  6. On the Origins of Large Interaction-Induced First Hyperpolarizabilities in Hydrogen-Bonded pi-Electronic Complexes
    Authors:
    R. W. Góra, B. Błasiak
    Academic press:
    The Journal of Physical Chemistry A (rok: 2013, tom: 117, strony: 6859–6866), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jp405144f - link to the publication
  7. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules
    Authors:
    A. Baranowska-Łączkowska, W. Bartkowiak, R. W. Góra, F. Pawłowski, R. Zaleśny
    Academic press:
    Journal of Computational Chemistry (rok: 2013, tom: 34, strony: 819-826), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.23197 - link to the publication

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