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  1. Article ; Online: Ultrafast Excited State Aromatization in Dihydroazulene.

    Shostak, Svetlana / Park, Woojin / Oh, Juwon / Kim, Jinseok / Lee, Seunghoon / Nam, Hyeongwoo / Filatov, Michael / Kim, Dongho / Choi, Cheol Ho

    Journal of the American Chemical Society

    2023  Volume 145, Issue 3, Page(s) 1638–1648

    Abstract: Excited-state aromatization dynamics in the photochemical ring opening of dihydroazulene (DHA) is investigated by nonadiabatic molecular dynamics simulations in connection with the mixed-reference spin-flip (MRSF)-TDDFT method. It is found that, in the ... ...

    Abstract Excited-state aromatization dynamics in the photochemical ring opening of dihydroazulene (DHA) is investigated by nonadiabatic molecular dynamics simulations in connection with the mixed-reference spin-flip (MRSF)-TDDFT method. It is found that, in the main reaction channel, the ring opening occurs in the excited state in a sequence of steps with increasing aromaticity. The first stage lasting ca. 200 fs produces an 8π semiaromatic S
    Language English
    Publishing date 2023-01-12
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.2c09800
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Two-Dimensional Lattices of VN: Emergence of Ferromagnetism and Half-Metallicity on Nanoscale.

    Kuklin, Artem V / Shostak, Svetlana A / Kuzubov, Alexander A

    The journal of physical chemistry letters

    2018  Volume 9, Issue 6, Page(s) 1422–1428

    Abstract: Two-dimensional (2D) ferromagnets with high spin-polarization ratio and high Curie temperature are crucial for developing next-generation spintronic nanodevices. Using first-principles calculations, we predict two polymorphic modifications ( t-VN and h- ... ...

    Abstract Two-dimensional (2D) ferromagnets with high spin-polarization ratio and high Curie temperature are crucial for developing next-generation spintronic nanodevices. Using first-principles calculations, we predict two polymorphic modifications ( t-VN and h-VN) of 2D VN lattices that have robust intrinsic ferromagnetic properties and high Curie temperatures. Whereas t-VN has 99.9% of spin polarization at the Fermi level, h-VN possesses a half-metallic type of conductivity and keeps it after contact with semiconducting MoS
    Language English
    Publishing date 2018-03-15
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.7b03276
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin-Flip TD-DFT.

    Lee, Seunghoon / Shostak, Svetlana / Filatov, Michael / Choi, Cheol Ho

    The journal of physical chemistry. A

    2019  Volume 123, Issue 30, Page(s) 6455–6462

    Abstract: The mixed-reference spin-flip time-dependent density functional theory (MRSF-TD-DFT) method eliminates the erroneous spin contamination of the SF-TD-DFT methodology, while retaining the conceptual and practical simplicity of the latter. The availability ... ...

    Abstract The mixed-reference spin-flip time-dependent density functional theory (MRSF-TD-DFT) method eliminates the erroneous spin contamination of the SF-TD-DFT methodology, while retaining the conceptual and practical simplicity of the latter. The availability of the analytic gradient of the energy of the MRSF-TD-DFT response states enables automatic geometry optimization of the targeted states. Here, we apply the new method to optimize the geometry of several S
    Language English
    Publishing date 2019-07-19
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.9b06142
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Sulfuric Acid Formation via H

    Shostak, Svetlana / Kim, Kitae / Horbatenko, Yevhen / Choi, Cheol Ho

    The journal of physical chemistry. A

    2019  Volume 123, Issue 39, Page(s) 8385–8390

    Abstract: With the help of quantum mechanical methods, the formation of ... ...

    Abstract With the help of quantum mechanical methods, the formation of H
    Language English
    Publishing date 2019-09-19
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.9b05444
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Amidoxime-Containing Zr and Hf Atomic Layer Deposition Precursors for Metal Oxide Thin Films.

    Lee, Ga Yeon / Lee, Seung-Hun / Jo, In Ho / Cho, Chan-Mi / Shostak, Svetlana / Ryu, Ji Yeon / Park, Bo Keun / Son, Seung Uk / Choi, Cheol Ho / Eom, Taeyong / Kim, Jeong Hwan / Chung, Taek-Mo

    Inorganic chemistry

    2023  Volume 63, Issue 1, Page(s) 537–547

    Abstract: In this article, we discuss the synthesis of eight novel zirconium and hafnium complexes containing amidoxime ligands as potential precursors for atomic layer deposition (ALD). Two amidoximes, ...

    Abstract In this article, we discuss the synthesis of eight novel zirconium and hafnium complexes containing amidoxime ligands as potential precursors for atomic layer deposition (ALD). Two amidoximes,
    Language English
    Publishing date 2023-12-18
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.3c03455
    Database MEDical Literature Analysis and Retrieval System OnLINE

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