Santiso EE - Search Results

1

In Silico Structural Comparison of Aromatic and Aliphatic Chiral Peptoid Oligomers.

Jain RK, Hall CK, Santiso EE. Jain RK, et al. Among authors: santiso ee. J Phys Chem B. 2024 Nov 4. doi: 10.1021/acs.jpcb.4c06577. Online ahead of print. J Phys Chem B. 2024. PMID: 39494622

2

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

Jain RK, Hall CK, Santiso EE. Jain RK, et al. Among authors: santiso ee. J Chem Theory Comput. 2023 Dec 26;19(24):9457-9467. doi: 10.1021/acs.jctc.3c00803. Epub 2023 Nov 8. J Chem Theory Comput. 2023. PMID: 37937823

3

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

Shi K, Smith ER, Santiso EE, Gubbins KE. Shi K, et al. Among authors: santiso ee. J Chem Phys. 2023 Jan 28;158(4):040901. doi: 10.1063/5.0132487. J Chem Phys. 2023. PMID: 36725519

4

DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol.

Clark JA, Thacker PJ, McGill CJ, Miles JR, Westmoreland PR, Efimenko K, Genzer J, Santiso EE. Clark JA, et al. Among authors: santiso ee. J Phys Chem A. 2021 Jun 17;125(23):4943-4956. doi: 10.1021/acs.jpca.1c00850. Epub 2021 Jun 8. J Phys Chem A. 2021. PMID: 34101445

5

SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water.

Clark JA, Santiso EE. Clark JA, et al. Among authors: santiso ee. J Phys Chem B. 2021 Apr 22;125(15):3867-3882. doi: 10.1021/acs.jpcb.1c00851. Epub 2021 Apr 7. J Phys Chem B. 2021. PMID: 33826844

6

Can we define a unique microscopic pressure in inhomogeneous fluids?

Shi K, Santiso EE, Gubbins KE. Shi K, et al. Among authors: santiso ee. J Chem Phys. 2021 Feb 28;154(8):084502. doi: 10.1063/5.0044487. J Chem Phys. 2021. PMID: 33639773

7

The Young-Laplace equation for a solid-liquid interface.

Montero de Hijes P, Shi K, Noya EG, Santiso EE, Gubbins KE, Sanz E, Vega C. Montero de Hijes P, et al. Among authors: santiso ee. J Chem Phys. 2020 Nov 21;153(19):191102. doi: 10.1063/5.0032602. J Chem Phys. 2020. PMID: 33218242

8

Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study.

Walker CC, Genzer J, Santiso EE. Walker CC, et al. Among authors: santiso ee. ACS Appl Mater Interfaces. 2020 Oct 21;12(42):47879-47890. doi: 10.1021/acsami.0c10747. Epub 2020 Oct 6. ACS Appl Mater Interfaces. 2020. PMID: 32921047

9

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube.

Shi K, Shen Y, Santiso EE, Gubbins KE. Shi K, et al. Among authors: santiso ee. J Chem Theory Comput. 2020 Sep 8;16(9):5548-5561. doi: 10.1021/acs.jctc.0c00607. Epub 2020 Aug 13. J Chem Theory Comput. 2020. PMID: 32786919

10

Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly(vinyl butyral) copolymers.

Walker CC, Genzer J, Santiso EE. Walker CC, et al. Among authors: santiso ee. J Chem Phys. 2020 Jan 31;152(4):044903. doi: 10.1063/1.5126213. J Chem Phys. 2020. PMID: 32007037

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