Erik E Santiso

11PUBLICATIONS
15CO-AUTHORS
Chemical thermodynamics and energeticsSoft condensed matterBiomolecular modelling and designProteins and peptidesComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)
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Publications (11)

|May 25, 2026
New Insights on the Calculation of Contact Angles by Molecular Dynamics.

|Dec 24, 2025
Quantum one-dimensional materials at low temperature: Pre-critical effects, long-range correlations, and specific heats.

Alejandro Gil-Villegas, Keith E Gubbins, Erik E Santiso

|Nov 04, 2024
In Silico Structural Comparison of Aromatic and Aliphatic Chiral Peptoid Oligomers.

Rakshit Kumar Jain, Carol K Hall, Erik E Santiso

|Nov 08, 2023
Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers.

Rakshit Kumar Jain, Carol K Hall, Erik E Santiso

|Feb 01, 2023
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges.

Kaihang Shi, Edward R Smith, Erik E Santiso

|Jun 08, 2021
DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol.

Jennifer A Clark, Pranav J Thacker, Charles J McGill

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Frequent Collaborators

3 joint publications

Kaihang Shi

2 joint publications

Keith E Gubbins

2 joint publications

Jennifer A Clark

2 joint publications

Keith E Gubbins