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Nonequilibrium Pulling

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4 results in Keywords: Nonequilibrium Pulling

Physical Chemistry

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

Version 2 posted 23 September 2019

740

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Theoretical and Computational Chemistry

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

Zhaoxi Sun, Qiaole He

Version 2 posted 04 October 2021

455

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Earth, Space, and Environmental Chemistry

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

289

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3

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Chemical Engineering and Industrial Chemistry

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang

Version 1 posted 13 December 2022

222

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1

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