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  • 1. Baryshnikov, G. V.
    et al.
    Minaev, Boris F.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Minaeva, V. A.
    Ning, Zhijun
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Zhang, Qiong
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Structure and Spectral Properties of Truxene Dye S52012In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 112, no 2, p. 168-174Article in journal (Refereed)
    Abstract [en]

    On the ground of functional theory with the B3LYP and BMK functionals, we have studied the structure and optical properties of a truxene dye sensitizer S5 for photoelectric transducers. Based on the calculations of the vertical excitations energy of the dye molecule and accounting the influence of the solvent, we have revealed a positive solvatochromic effect that is weak compared to results obtained in the vacuum approximation. We have studied new features describing stabilization of the planar structure of the cyanothiophene-acrylic fragment of the S5 dye.

  • 2.
    Baryshnikov, Glib V.
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Minaeva, Valentina A.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Minaev, Boris F.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Grigoras, M.
    The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups2018In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 124, no 1, p. 57-64Article in journal (Refereed)
    Abstract [en]

    We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

  • 3.
    Björk, Gunnar
    et al.
    KTH, Superseded Departments, Microelectronics and Information Technology, IMIT.
    Jonsson, P.
    Heydari, H.
    Soderholm, J.
    Hessmo, B.
    Hilbert space factorization and partial measurements2003In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 94, no 5, p. 695-699Article in journal (Refereed)
    Abstract [en]

    A quantum system whose state vector belongs to a finite-dimensional Hilbert space is considered. If this space has a dimension that is a composite number, one can factor the space into a tensor product of subspaces. An observable that acts only in one of these subspaces is called a partial measurement. Some of the properties and the interpretation of such partial measurements are discussed.

  • 4.
    Heydari, Hoshang
    et al.
    KTH, School of Information and Communication Technology (ICT), Microelectronics and Information Technology, IMIT.
    Björk, Gunnar
    KTH, School of Information and Communication Technology (ICT), Microelectronics and Information Technology, IMIT.
    Entanglement measure for pure M circle times N bipartite quantum states2005In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 99, no 3, p. 379-385Article in journal (Refereed)
    Abstract [en]

    We propose an entanglement measure for pure M circle times N bipartite quantum states. We obtain the measure by generalizing the equivalent measure for a 2 circle times 2 system, via a 2 circle times 3 system, to the general bipartite case. The measure emphasizes the role Bell states have, both for forming the measure and for experimentally measuring the entanglement. The form of the measure is similar to the generalized concurrence. In the case of 2 circle times 3 systems, we prove that our measure, which is directly measurable, equals the concurrence. It is also shown that, in order to measure the entanglement, it is sufficient to measure the projections of the state onto a maximum of M(M-1)N(N-1)/2 Bell states.

  • 5. Minaeva, V. A.
    et al.
    Minaev, Boris F.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Baryshnikov, Gleb V.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Calculation of the optical spectra of the copper(I) complex with triphenylphosphine, iodine, and 3-pyridine-2-yl-5-phenyl-1H-1,2,4-triazole by the DFT method2017In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 122, no 2, p. 175-183Article in journal (Refereed)
    Abstract [en]

    The IR and UV spectra of the [CuIL(PPh3)] complex (PPh3 = triphenylphosphine, L = 3-pyridine- 2-yl-5-phenyl-1De-1,2,4-triazole) have been analyzed in detail within the density functional theory (DFT) and its time-dependent version TD DFT. The standard functional B3LYP and sets of basis orbitals 6-311G(d,p) and Lanl2DZ are used for the atoms of the elements of periods I and II and for the iodine atom, respectively. The calculated IR spectra of the complex and free ligands coincide with the observed IR bands, due to which one can completely interpret all normal modes and confirm X-ray diffraction (XRD) data. Particular attention is paid to the structure of excited triplet (D cent (1)) state in order to explain the role of copper and iodine ions in the formation of photo- and electroluminescence spectra. It is shown that the equilibrium D cent (1) state undergoes structural relaxation after the vertical excitation and significantly changes its electronic nature and the charge transfer structure.

  • 6.
    Minaeva, Valentina A.
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Karaush, N. N.
    Minaev, B. F.
    Baryshnikov, Gleb V.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Chen, F.
    Tanaka, T.
    Osuka, A.
    Comparative study of the structural and spectral properties of tetraaza- and tetraoxaannelated tetracirculenes2017In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 122, no 4, p. 523-540Article in journal (Refereed)
    Abstract [en]

    The IR spectrum of a recently synthesized tetraaza[8]circulene (4N) molecule has been investigated and completely interpreted based on the calculation of the molecular structure and force field within the density functional theory (DFT) using the B3LYP/6-311G(d,p) method. The calculation has also successfully explained the X-ray diffraction data. The same method has been used to calculate the tetraoxa[8]circulene (4D) molecule and perform a comparative analysis of the IR spectra of both molecules. In contrast to 4D, the 4N molecule exhibits strong fluorescence, which hinders measurement of its Raman spectrum; hence, it is only predicted based on the DFT calculation in this study. A comparison of the IR and Raman spectra of the 4N molecule with the experimental and theoretical analogs for the 4D molecule has made it possible to assign all the observed vibrational transitions and explain the nature of normal vibrations in these complex molecules.

  • 7. Sanchez-Soto, L. L.
    et al.
    Björk, Gunnar
    KTH, Superseded Departments, Microelectronics and Information Technology, IMIT.
    Soderholm, J.
    Quantum lithography: Toward entangled-photon optics2003In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 94, no 5, p. 666-674Article in journal (Refereed)
    Abstract [en]

    The advantages of using nonclassical states of light for optical imaging are discussed, with special emphasis on the new field of quantum optical lithography. The classical resolution limit given by the Rayleigh criterion is approximately half of the optical wavelength. However, it has been argued that, by using special quantum states of light and a multiphoton-sensitive material or detector, this limit can be broken. Here, a brief and rigorous overview of this problem is provided, some particularly widespread misconceptions are addressed, and quantum lithography into a practical technology is discussed.

  • 8.
    Sauge, Sebastien
    et al.
    KTH, School of Information and Communication Technology (ICT), Microelectronics and Information Technology, IMIT.
    Swillo, Marcin
    KTH, School of Information and Communication Technology (ICT), Microelectronics and Information Technology, IMIT.
    A single-crystal source of path/polarization entanglement at non-degenerate wavelengths2010In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 108, no 2, p. 165-169Article in journal (Refereed)
    Abstract [en]

    We demonstrate a bright, narrowband, compact, quasi-phase-matched single-crystal source generating path-polarization-entangled photon pairs at 810 nm and 1550 nm at a maximum rate of 3 x 10(6) s(-1) THz(-1) mW(-1) after coupling to single-mode fiber, and with two-photon interference visibility above 90%. While the source can already be used to implement quantum communication protocols such as quantum key distribution, this work is also instrumental for narrowband applications such as entanglement transfer from photonic to atomic qubits, or entanglement of photons from independent sources.

  • 9. Soderholm, J.
    et al.
    Björk, Gunnar
    KTH, Superseded Departments, Microelectronics and Information Technology, IMIT.
    Trifonov, A.
    Unpolarized light in quantum optics2001In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 91, no 4, p. 532-534Article in journal (Refereed)
    Abstract [en]

    We present a new derivation of the unpolarized quantum states of light, whose general form was first derived by Prakash and Chandra [6]. Our derivation makes use of some basic group theory, is straightforward, and offers some new insights.

  • 10. Stromylo, E. V.
    et al.
    Baryshnikov, G. V.
    Minaev, Boris F.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bogdan Khmelnitsky National University, Ukraine .
    Grigoras, M.
    Quantum-chemical investigation of the structure and electronic absorption spectra of symmetric triphenylamine oligomers conjugated to vinylene, imine, azine, and ethynylene groups2015In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 118, no 5, p. 703-710Article in journal (Refereed)
    Abstract [en]

    Based on the density functional theory (DFT) and using the B3LYP and BMK hybrid exchange-correlation functionals, we have studied the structure and electronic-spectral properties of some triphenylamine oligomers that contain various π-electron spacers of end groups and that are of interest as electro- and photoactive materials. Good agreement between calculation results and experimental data on absorption spectra in the visible and UV ranges has been obtained. The nature of visible spectral bands has been elucidated based on interrelations with structural changes of oligomer molecules.

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