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  1. Article ; Online: Autobiography of Sason Shaik.

    Shaik, Sason

    The journal of physical chemistry. A

    2008  Volume 112, Issue 50, Page(s) 12724–12736

    Language English
    Publishing date 2008-12-18
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/jp806625w
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: On the engineering of reductase-based-monooxygenase activity in CYP450 peroxygenases.

    Yadav, Shalini / Shaik, Sason / Dubey, Kshatresh Dutta

    Chemical science

    2024  Volume 15, Issue 14, Page(s) 5174–5186

    Abstract: Recent bioengineering of ... ...

    Abstract Recent bioengineering of CYP450
    Language English
    Publishing date 2024-03-07
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d3sc06538c
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  3. Article ; Online: Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes.

    Zhang, Qiaoyu / Chen, Qianqian / Shaik, Sason / Wang, Binju

    Angewandte Chemie (International ed. in English)

    2024  Volume 63, Issue 14, Page(s) e202318629

    Abstract: Flavoenzymes can mediate a large variety of oxidation reactions through the activation of oxygen. However, the ... ...

    Abstract Flavoenzymes can mediate a large variety of oxidation reactions through the activation of oxygen. However, the O
    MeSH term(s) Flavins/metabolism ; Mixed Function Oxygenases/metabolism ; Oxidation-Reduction ; Oxidoreductases ; Organic Chemicals
    Chemical Substances Flavins ; Mixed Function Oxygenases (EC 1.-) ; Oxidoreductases (EC 1.-) ; Organic Chemicals
    Language English
    Publishing date 2024-02-19
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2011836-3
    ISSN 1521-3773 ; 1433-7851
    ISSN (online) 1521-3773
    ISSN 1433-7851
    DOI 10.1002/anie.202318629
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  4. Article ; Online: Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding.

    Shaik, Sason / Danovich, David / Zare, Richard N

    Journal of the American Chemical Society

    2023  Volume 145, Issue 36, Page(s) 20132–20140

    Abstract: This paper describes the nature of the hydrogen bond (HB), ... ...

    Abstract This paper describes the nature of the hydrogen bond (HB), B
    Language English
    Publishing date 2023-09-04
    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.3c08196
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    In stock of ZB MED Bonn / Germany

    Z 4' 55/32: Show issues
    Z 7.3: Show issues

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  5. Article ; Online: Oriented External Electric-Field Effects on the Activation of Aryl CO Bond in Anisole using Rh(PEP) (E=Al, B, Ga) Catalysts.

    Kuriakose, Nishamol / Shaik, Sason

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2023  Volume 29, Issue 49, Page(s) e202300977

    Abstract: The present work reports a DFT-based mechanistic investigation of aryl C-O bond activation in anisole catalysed by a Rh-Al pincer-type complex at room temperature. The study is extended to analogues Rh-E complexes based on Group 13 elements (E=B/Ga). Our ...

    Abstract The present work reports a DFT-based mechanistic investigation of aryl C-O bond activation in anisole catalysed by a Rh-Al pincer-type complex at room temperature. The study is extended to analogues Rh-E complexes based on Group 13 elements (E=B/Ga). Our results show a preference for the heterolytic cleavage pathway over oxidative addition in the C-O bond activation. The calculated barriers range from 16 to 36 kcal/mol, following the order: E=Al<E=Ga<E=B. A strong correlation between the activation barriers and the local electric field (LEF) at the Rh metal centre for the studied Rh-E complexes was observed. Additionally, the ability of Oriented External Electric Field (OEEF) to lower the reaction barrier by applying the OEEF along the direction of electron reorganization, that is, "the reaction axis", was examined. Our results demonstrate the significant effect of applied OEEF on the aryl C-O bond activation in Rh-E systems. Furthermore, the effect of OEEF on the C-O bond activation using modified Rh-E (E=B, Al, or Ga) complexes, in which electronic structure modifications enable a more efficient barrier control by the OEEF, was showcased. Notably, applying a moderate field strength reduces the high reaction barrier for the Rh-B system by approximately 13 kcal/mol.<br />
    Language English
    Publishing date 2023-08-01
    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.202300977
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  6. Article ; Online: Dichotomy of Delocalization/Localization and Charge-Shift Bonding in Germanazene and its Heavier Group 14 Analogues: a Valence Bond Study.

    Jain, Shailja / Danovich, David / Radenković, Slavko / Shaik, Sason

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2023  Volume 29, Issue 36, Page(s) e202300992

    Abstract: We present here a valence bond analysis of structure and π-delocalization in ... ...

    Abstract We present here a valence bond analysis of structure and π-delocalization in Ge
    Language English
    Publishing date 2023-05-05
    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.202300992
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  7. Article ; Online: The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions.

    Cassone, Giuseppe / Saija, Franz / Sponer, Jiri / Shaik, Sason

    The journal of physical chemistry letters

    2023  Volume 14, Issue 35, Page(s) 7808–7813

    Abstract: Among the many prototypical acid-base systems, ammonia aqueous solutions hold a privileged place, owing to their omnipresence in various planets and their universal solvent character. Although the theoretical optimal water-ammonia molar ratio to form ... ...

    Abstract Among the many prototypical acid-base systems, ammonia aqueous solutions hold a privileged place, owing to their omnipresence in various planets and their universal solvent character. Although the theoretical optimal water-ammonia molar ratio to form NH
    Language English
    Publishing date 2023-08-25
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.3c01810
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  8. Article ; Online: Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450

    Yadav, Shalini / Shaik, Sason / Dubey, Kshatresh Dutta

    The journal of physical chemistry. B

    2023  Volume 127, Issue 13, Page(s) 2927–2933

    Abstract: Cytochrome ... ...

    Abstract Cytochrome P450
    MeSH term(s) Histidine/genetics ; Decarboxylation ; Mutation ; Cytochrome P-450 Enzyme System
    Chemical Substances Histidine (4QD397987E) ; Cytochrome P-450 Enzyme System (9035-51-2)
    Language English
    Publishing date 2023-03-23
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.3c00143
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  9. Article ; Online: Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.

    Mo, Yirong / Danovich, David / Shaik, Sason

    Journal of molecular modeling

    2022  Volume 28, Issue 10, Page(s) 331

    Language English
    Publishing date 2022-09-24
    Publishing country Germany
    Document type Published Erratum
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-022-05330-5
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  10. Article ; Online: Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E

    Stuyver, Thijs / Shaik, Sason

    The Journal of organic chemistry

    2021  Volume 86, Issue 13, Page(s) 9030–9039

    Abstract: In this study, we explore strategies to resolve entangled reactivity modes. More specifically, we consider the competition between ... ...

    Abstract In this study, we explore strategies to resolve entangled reactivity modes. More specifically, we consider the competition between S
    Language English
    Publishing date 2021-06-21
    Publishing country United States
    Document type Journal Article
    ZDB-ID 123490-0
    ISSN 1520-6904 ; 0022-3263
    ISSN (online) 1520-6904
    ISSN 0022-3263
    DOI 10.1021/acs.joc.1c01010
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4473: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
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