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  1. Article ; Online: Nuclear quantum effects in gas-phase 2-fluoroethanol.

    Arandhara, Mrinal / Ramesh, Sai G

    Physical chemistry chemical physics : PCCP

    2024  Volume 26, Issue 8, Page(s) 6885–6902

    Abstract: Torsional motions along the FCCO and HOCC dihedrals lead to the five unique conformations of 2-fluoroethanol, of which the conformer that ... ...

    Abstract Torsional motions along the FCCO and HOCC dihedrals lead to the five unique conformations of 2-fluoroethanol, of which the conformer that is
    Language English
    Publishing date 2024-02-22
    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/d3cp05657k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Nuclear Quantum Effects in Hydroxide Hydrate Along the H-Bond Bifurcation Pathway.

    Arandhara, Mrinal / Ramesh, Sai G

    The journal of physical chemistry. A

    2024  Volume 128, Issue 9, Page(s) 1600–1610

    Abstract: Path integral (PI) simulations are used to explore nuclear quantum effects (NQEs) in hydroxide hydrate and its perdeuterated isotopomer along the H-bond bifurcation pathway. Toward this, a new potential energy surface using the symmetric gradient domain ... ...

    Abstract Path integral (PI) simulations are used to explore nuclear quantum effects (NQEs) in hydroxide hydrate and its perdeuterated isotopomer along the H-bond bifurcation pathway. Toward this, a new potential energy surface using the symmetric gradient domain machine learning method with ab initio data at the CCSD(T)/aug-cc-pVTZ level is built. From PI umbrella sampling (US) simulations, free energy profiles along the bifurcation coordinate are explored as a function of temperature. At ambient temperature, the bifurcation barrier is increased upon inclusion of NQEs. At low temperatures in the deep tunneling regime, the barrier is strongly decreased and flattened. These trends are examined, and the role of the O-O distance is also investigated through two-dimensional US simulations.
    Language English
    Publishing date 2024-02-23
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.3c08027
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H

    Pandey, Priyanka / Arandhara, Mrinal / Houston, Paul L / Qu, Chen / Conte, Riccardo / Bowman, Joel M / Ramesh, Sai G

    The journal of physical chemistry. A

    2024  Volume 128, Issue 16, Page(s) 3212–3219

    Abstract: The singly hydrated hydroxide anion ... ...

    Abstract The singly hydrated hydroxide anion OH
    Language English
    Publishing date 2024-04-16
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.4c01044
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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