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    • HF
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    3 results in HF in Keywords: HF

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect Nonequilibrium Free Energy Simulations at QM levels

    , Authors: Zhaoxi Sun, Qiaole He
    Version 2 posted 04 October 2021
    522
    Downloads
    Category: Chemical Engineering and Industrial Chemistry
    ,
    Working Paper
    , Title:

    Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

    , Authors: Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu
    Version 2 posted 30 June 2022
    658
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

    , Authors: Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun
    Version 1 posted 11 July 2022
    380
    Downloads
    1
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