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Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers

https://doi.org/10.1021/acs.jctc.3c00803

Jain, Rakshit Kumar; Hall, Carol K.; Santiso, Erik E. (December 2023, Journal of Chemical Theory and Computation)

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A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges

https://doi.org/10.1063/5.0132487

Shi, Kaihang; Smith, Edward R; Santiso, Erik E; Gubbins, Keith E (January 2023, The Journal of Chemical Physics)

The pressure tensor (equivalent to the negative stress tensor) at both microscopic and macroscopic levels is fundamental to many aspects of engineering and science, including fluid dynamics, solid mechanics, biophysics, and thermodynamics. In this Perspective, we review methods to calculate the microscopic pressure tensor. Connections between different pressure forms for equilibrium and nonequilibrium systems are established. We also point out several challenges in the field, including the historical controversies over the definition of the microscopic pressure tensor; the difficulties with many-body and long-range potentials; the insufficiency of software and computational tools; and the lack of experimental routes to probe the pressure tensor at the nanoscale. Possible future directions are suggested.
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Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study

https://doi.org/10.1021/acsami.0c10747

Walker, Christopher C.; Genzer, Jan; Santiso, Erik E. (October 2020, ACS Applied Materials & Interfaces)
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Ab initio analysis of nucleation reactions during tungsten atomic layer deposition on Si(100) and W(110) substrates

https://doi.org/10.1116/1.5044740

King, Mariah J.; Theofanis, Patrick L.; Lemaire, Paul C.; Santiso, Erik E.; Parsons, Gregory N. (November 2018, Journal of Vacuum Science & Technology A)

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Surface-Driven High-Pressure Processing

https://doi.org/10.1016/j.eng.2018.05.004

Gubbins, Keith E.; Gu, Kai; Huang, Liangliang; Long, Yun; Mansell, J. Matthew; Santiso, Erik E.; Shi, Kaihang; Śliwińska-Bartkowiak, Małgorzata; Srivastava, Deepti (June 2018, Engineering)

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