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Physical Chemistry

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Theoretical and Computational Chemistry

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Semi-empirical Quantum Calculations

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3 results in Keywords: Semi-empirical Quantum Calculations

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

747

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Physical Chemistry

BAR-based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region

Zhaoxi Sun, Zhirong Liu

Version 3 posted 30 March 2021

504

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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

463

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