Sofia Calero

47PUBLICATIONS
85CO-AUTHORS
Polymers and plasticsGroundwater quality processes and contaminated land assessmentTransport properties and non-equilibrium processesChemical and thermal processes in energy and combustionTheoretical quantum chemistry
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Publications (47)

|May 06, 2026
From Ideal Models to Structural Ensembles: Predictive Realism for Molecular Simulation of Porous Materials.

|Apr 24, 2026
Predicting Absorption and Diffusion of Plasma-Generated O(<sup>3</sup>P), O(<sup>1</sup>D), and Other RONS in Aqueous Environments Using Molecular Simulations.

|Dec 29, 2025
Coupling Solvation Thermodynamics and Chemical Speciation: A Simulation-Based Approach to NO<sub><i>x</i></sub> Uptake in Aqueous Environments.

Tijin H G Saji, Thijs J H Vlugt, Sofia Calero

|Oct 15, 2025
Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites: Application to Hydroisomerization.

Shrinjay Sharma, Ping Yang, Yachan Liu

|Jun 16, 2025
Modeling nitric oxide and its dimer: force field development and thermodynamics of dimerization.

Tijin H G Saji, Thijs J H Vlugt, Sofia Calero

|Jun 16, 2025
Chiral Phonons in 2D Halide Perovskites.

Mike Pols, Geert Brocks, Sofía Calero

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Frequent Collaborators

14 joint publications

Jose Manuel Vicent-Luna

12 joint publications

Thijs J H Vlugt

8 joint publications

Azahara Luna-Triguero

7 joint publications

Shuxia Tao