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Physical Chemistry

Working Paper

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

498

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Physical Chemistry

Working Paper

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Zhaoxi Sun

Version 1 posted 09 February 2021

416

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1

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Analytical Chemistry

Working Paper

Modeling the Effects of O-sulfonation on the CID of Serine

Kenneth Lucas, George Barnes

Version 2 posted 20 March 2020

633

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Theoretical and Computational Chemistry

Working Paper

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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Energy

Working Paper

Environmentally friendly and roll-processed flexible organic solar cells based on PM6:Y6.

Marcial Fernández Castro, Jean Truer, Moises Espindola-Rodriguez, Jens Wenzel Andreasen

Version 3 posted 25 November 2021

707

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Xiao Liu, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, Zhaoxi Sun

Version 1 posted 27 February 2023

193

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3

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Theoretical and Computational Chemistry

Working Paper

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

Martin Nováček, Jan Řezáč

Version 2 posted 09 August 2024

536

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7 results in PM6 in Keywords: PM6

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

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Modeling the Effects of O-sulfonation on the CID of Serine

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

Environmentally friendly and roll-processed flexible organic solar cells based on PM6:Y6.

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

7 results in Keywords: PM6