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6 results in Keywords: PM6

Analytical Chemistry

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

Kenneth Lucas, George Barnes

Version 2 posted 20 March 2020

605

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Theoretical and Computational Chemistry

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

164

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2

Citations

Physical Chemistry

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Version 1 posted 09 February 2021

379

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1

Citations

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

412

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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

647

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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

462

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