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    akrito Lee
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    This paper proposes improvements to the finite temperature string method for calculating reaction pathways and free energies in complex chemical systems. The method uses a string representation of minimum energy paths at finite temperatures to determine reaction coordinates and free energies without having to explicitly find all transition states. The improved method samples more efficiently from the Boltzmann distribution compared to previous finite temperature string methods.

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    This paper proposes improvements to the finite temperature string method for calculating reaction pathways and free energies in complex chemical systems. The method uses a string representation of minimum energy paths at finite temperatures to determine reaction coordinates and free energies without having to explicitly find all transition states. The improved method samples more efficiently from the Boltzmann distribution compared to previous finite temperature string methods.

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    © All Rights Reserved
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    5 views1 page

    Figure 3

    Uploaded by

    akrito Lee
    This paper proposes improvements to the finite temperature string method for calculating reaction pathways and free energies in complex chemical systems. The method uses a string representation of minimum energy paths at finite temperatures to determine reaction coordinates and free energies without having to explicitly find all transition states. The improved method samples more efficiently from the Boltzmann distribution compared to previous finite temperature string methods.

    Copyright:

    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
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    From: Revisiting the finite temperature string method for the calculation of reaction tubes and free energies

    J. Chem. Phys.. 2009;130(19). doi:10.1063/1.3130083

    Date of Download: 10/10/2023 Copyright © 2023 . All rights reserved.

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