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  1. Article ; Online: An Autobiographical History of Alexander I. Boldyrev.

    Boldyrev, Alexander I

    The journal of physical chemistry. A

    2021  Volume 125, Issue 42, Page(s) 9264–9266

    Language English
    Publishing date 2021-10-28
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.1c08111
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Exploring the Structure and Bonding of Group 13 Homogeneous and Heterogeneous Hydrides with the X

    Pozdeev, Anton S / Boldyrev, Alexander I

    Inorganic chemistry

    2023  Volume 62, Issue 20, Page(s) 8019–8026

    Abstract: We investigated the structure evolution of the Group 13 hydrides on the example of ... ...

    Abstract We investigated the structure evolution of the Group 13 hydrides on the example of X
    Language English
    Publishing date 2023-05-08
    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.3c00937
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Bismuth Infrared Star: Being at a Glance.

    Pozdeev, Anton S / Rublev, Pavel / Boldyrev, Alexander I

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2023  Volume 29, Issue 69, Page(s) e202301663

    Abstract: Bismuth polycations have garnered significant attention from researchers due to their extraordinary and counter-intuitive structures and stoichiometries. Despite extensive experimental and theoretical investigations, understanding of the bonding in such ... ...

    Abstract Bismuth polycations have garnered significant attention from researchers due to their extraordinary and counter-intuitive structures and stoichiometries. Despite extensive experimental and theoretical investigations, understanding of the bonding in such clusters remains insufficient. An AdNDP bonding analysis was conducted to elucidate the bonding characteristics using both homoatomic and heteroatomic bismuth clusters with various stoichiometries. Analysis of the calculated nucleus-independent chemical shift data confirmed the aromatic nature of these species. Universal bonding patterns were identified that can be applied to a range of homoatomic and heteroatomic bismuth clusters. Additionally, calculations of absorbance and fluorescence spectra were performed to gain insights into the near-infrared emission and establish a potential correlation between absorbance and the identified bonding patterns.
    Language English
    Publishing date 2023-10-30
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202301663
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Analysis of the Ability of C

    Rublev, Pavel / Boldyrev, Alexander I / Scheiner, Steve

    The journal of physical chemistry. A

    2023  Volume 127, Issue 23, Page(s) 4927–4933

    Abstract: The heavy atom effect is a widely utilized strategy to enhance the phosphorescence intensity of organic molecules. Among the preferred choices, heavy halogen atoms such as bromine (Br) or iodine (I) have gained popularity. However, the incorporation of ... ...

    Abstract The heavy atom effect is a widely utilized strategy to enhance the phosphorescence intensity of organic molecules. Among the preferred choices, heavy halogen atoms such as bromine (Br) or iodine (I) have gained popularity. However, the incorporation of these heavy atoms can introduce challenges due to the presence of unstable excited states that undergo dissociation upon excitation. This study focuses on investigating the excited states of the C
    Language English
    Publishing date 2023-06-02
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.3c01678
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: On the existence of CO

    Rublev, Pavel / Tkachenko, Nikolay V / Dub, Pavel A / Boldyrev, Alexander I

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 20, Page(s) 14046–14055

    Abstract: Microsolvated clusters of multiply charged anions play a crucial role in atmospheric chemistry and some of them were previously registered experimentally. At the same time, there are no experimental observations of [ ... ...

    Abstract Microsolvated clusters of multiply charged anions play a crucial role in atmospheric chemistry and some of them were previously registered experimentally. At the same time, there are no experimental observations of [CO
    Language English
    Publishing date 2023-05-24
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp00955f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Global Minimum Search and Bonding Analysis of Tl

    Pozdeev, Anton S / Rublev, Pavel / Boldyrev, Alexander I / Rao, Yi

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2023  Volume 24, Issue 17, Page(s) e202300332

    Abstract: A remarkable distinction between boron and carbon hydrides lies in their extremely different bonding patterns and chemical reactivity, resulting in diverse areas of application. Particularly, carbon, characterized by classical two-center - two-electron ... ...

    Abstract A remarkable distinction between boron and carbon hydrides lies in their extremely different bonding patterns and chemical reactivity, resulting in diverse areas of application. Particularly, carbon, characterized by classical two-center - two-electron bonds, gives rise to organic chemistry. In contrast, boron forms numerous exotic and non-intuitive compounds collectively called non-classical structures. It is reasonable to anticipate that other elements of Group 13 exhibit their own unusual bonding patterns; however, our knowledge of the hydride chemistry for other elements in Group 13 is much more limited, especially for the heaviest stable element, thallium. In this work, we performed a conformational analysis of Tl
    Language English
    Publishing date 2023-07-06
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.202300332
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Overlapping electron density and the global delocalization of π-aromatic fragments as the reason of conductivity of the biphenylene network.

    Rublev, Pavel / Tkachenko, Nikolay V / Boldyrev, Alexander I

    Journal of computational chemistry

    2022  

    Abstract: Recently fabricated 2D biphenylene network is an astonishing solid-state material, which possesses unique metal-like conductive properties. At the same time, two-dimensional boron nitride network (2D-BN)-an isoelectronic and structural analogue of ... ...

    Abstract Recently fabricated 2D biphenylene network is an astonishing solid-state material, which possesses unique metal-like conductive properties. At the same time, two-dimensional boron nitride network (2D-BN)-an isoelectronic and structural analogue of biphenylene network, is an insulator with a wide direct bandgap. This study investigates the relationship between the electronic properties and chemical bonding patterns for these species. It is shown that the insulating 2D-BN network possesses a strong localization of electron density on the nitrogen atoms. In turn, for a carbon-containing sheet, we found a highly delocalized electron density and an appreciable overlap of p
    Language English
    Publishing date 2022-04-06
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.26854
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: σ-Aromaticity in the MoS2 Monolayer

    Kulichenko, Maksim / Boldyrev, Alexander I

    Journal of physical chemistry. 2020 Feb. 23, v. 124, no. 11

    2020  

    Abstract: Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently due to its unique properties. Possessing a layered crystal structure, one can tune the band gap from indirect to direct while transforming the material from the ... ...

    Abstract Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently due to its unique properties. Possessing a layered crystal structure, one can tune the band gap from indirect to direct while transforming the material from the bulk to monolayer structure. MoS2 is a highly researched material. However, not all of the nature of this intriguing material is revealed yet. The aim of this work is to deepen the knowledge of the scientific community about MoS2 by deciphering its bonding picture. As is shown using the SSAdNDP approach, Mo and S form 2-centered bonds and there is a lone pair on each S. Most importantly, the remaining electrons are distributed over Mo atoms and form conjugated aromatic σ-bonds inside every hexagonal ring, which makes molybdenum the main carrier of σ-aromaticity.
    Keywords crystal structure ; electrons ; molybdenum ; molybdenum disulfide ; semiconductors
    Language English
    Dates of publication 2020-0223
    Size p. 6267-6273.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1932-7455
    DOI 10.1021/acs.jpcc.0c00533
    Database NAL-Catalogue (AGRICOLA)

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  9. Article: Superalkali Coated Rydberg Molecules.

    Tkachenko, Nikolay V / Rublev, Pavel / Boldyrev, Alexander I / Lehn, Jean-Marie

    Frontiers in chemistry

    2022  Volume 10, Page(s) 880804

    Abstract: A series of complexes of Na, K, ... ...

    Abstract A series of complexes of Na, K, NH
    Language English
    Publishing date 2022-04-13
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2711776-5
    ISSN 2296-2646
    ISSN 2296-2646
    DOI 10.3389/fchem.2022.880804
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Tinning the carbon: hydrostannanes strike back.

    Rublev, Pavel / Tkachenko, Nikolay V / Pozdeev, Anton S / Boldyrev, Alexander I

    Dalton transactions (Cambridge, England : 2003)

    2022  

    Abstract: Carbon possesses an important ability to be in a valence state of IV, which is essential for organic chemistry and all carbon-based life forms. In turn, tin is usually observed in the valence state of II, although it is a carbon group element. This ... ...

    Abstract Carbon possesses an important ability to be in a valence state of IV, which is essential for organic chemistry and all carbon-based life forms. In turn, tin is usually observed in the valence state of II, although it is a carbon group element. This creates an open question about the possibility of the existence of tin-based "organic" molecules. In this work, we investigate hydro-tin compounds Sn
    Language English
    Publishing date 2022-11-24
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/d2dt03545f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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