Publications by authors named "Yamil Colon"

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Excess entropy scaling explains the enhanced dynamics of the ionic liquid 1-ethyl-3-methylimidazolium chloride in external electric fields.
Fernando J Carmona Esteva, Yong Zhang, Katerina Duncheskie, Edward J Maginn, Yamil J Colón

Phys Chem Chem Phys· January 2026

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Accelerating phase diagram construction through activity coefficient prediction.
Mohsen Farshad, Fathya Y M Salih, Dinis O Abranches, Yamil J Colón

J Chem Phys· October 2025

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Automated High-Content, High-Throughput Spatial Analysis Pipeline for Drug Screening in 3D Tumor Spheroid Inverted Colloidal Crystal Arrays.
Hyunsu Jeon, Gaeun Kim, James Carpenter, Yamil J Colón, Yichun Wang

ACS Appl Mater Interfaces· September 2025

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Expanding Cluster, Enhancing Adsorption: Investigating the Role of Electrostatic Configurations on Water Vapor Adsorption.
Krishnendu Mukherjee, Mckayla Zastrow, Yamil J Colón

Langmuir· July 2025

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Structure-Property Relationship for the Electrostrictive Properties of Ionic Liquids.
Fernando J Carmona Esteva, Yong Zhang, Amanda S Arrufat Roman, Edward J Maginn, Yamil J Colón

J Phys Chem B· July 2025

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Considerations in the use of machine learning force fields for free energy calculations.
Orlando A Mendible-Barreto, Jonathan K Whitmer, Yamil J Colón

J Chem Phys· May 2025

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A Bioinert Hydrogel Framework for Precision 3D Cell Cultures: Advancing Automated High-Content and High-Throughput Drug Screening.
Hyunsu Jeon, Tiago Thomaz Migliati Zanon, James Carpenter, Aliciana Ilias, Yamil Colón

Small Sci· April 2025

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Active learning of alchemical adsorption simulations; towards a universal adsorption model.
Etinosa Osaro, Fernando Fajardo-Rojas, Gregory M Cooper, Diego Gómez-Gualdrón, Yamil J Colón

Chem Sci· October 2024

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Expanding the Design Space of Polymer-Metal Organic Framework (MOF) Gels by Understanding Polymer-MOF Interactions.
Prince Verma, Mark S Bannon, Mara K Kuenen, Sanoj Raj, Ankit Dhakal

Chem Mater· October 2024

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Combining High-Throughput Experiments and Active Learning to Characterize Deep Eutectic Solvents.
Dinis O Abranches, William Dean, Miguel Muñoz, Wei Wang, Yangang Liang

ACS Sustain Chem Eng· September 2024

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Efficient generation of polarization-entangled photons in metal-organic framework waveguides.
Simón Paiva, Rubén A Fritz, Sanoj Raj, Yamil J Colón, Felipe Herrera

Opt Express· August 2024

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Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations.
Fernando J Carmona Esteva, Yong Zhang, Edward J Maginn, Yamil J Colón

J Chem Phys· July 2024

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Stochastic machine learning via sigma profiles to build a digital chemical space.
Dinis O Abranches, Edward J Maginn, Yamil J Colón

Proc Natl Acad Sci U S A· July 2024

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Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction.
Dinis O Abranches, Edward J Maginn, Yamil J Colón

J Chem Theory Comput· December 2023

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Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide.
Fernando J Carmona Esteva, Yong Zhang, Yamil J Colón, Edward J Maginn

J Phys Chem B· May 2023

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Machine Learning Identification of Organic Compounds Using Visible Light.
Thulasi Bikku, Rubén A Fritz, Yamil J Colón, Felipe Herrera

J Phys Chem A· March 2023

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Atomistic simulation of soft porous coordination polymers.
James E Carpenter, Yamil J Colón

J Chem Phys· February 2023

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How Reproducible are Surface Areas Calculated from the BET Equation?
Johannes W M Osterrieth, James Rampersad, David Madden, Nakul Rampal, Luka Skoric

Adv Mater· July 2022

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Sigma profiles in deep learning: towards a universal molecular descriptor.
Dinis O Abranches, Yong Zhang, Edward J Maginn, Yamil J Colón

Chem Commun (Camb)· May 2022

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Multiscale structural control of linked metal-organic polyhedra gel by aging-induced linkage-reorganization.
Zaoming Wang, Christian Villa Santos, Alexandre Legrand, Frederik Haase, Yosuke Hara

Chem Sci· October 2021

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Engineering entangled photon pairs with metal-organic frameworks.
Rubén A Fritz, Yamil J Colón, Felipe Herrera

Chem Sci· January 2021

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Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks.
Ruimin Ma, Yamil J Colón, Tengfei Luo

ACS Appl Mater Interfaces· July 2020

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The effect of co-adsorbed solvent molecules on H binding to metal alkoxides.
Yamil J Colón, Randall Q Snurr

Phys Chem Chem Phys· May 2019

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Free energy of metal-organic framework self-assembly.
Yamil J Colón, Ashley Z Guo, Lucas W Antony, Kyle Q Hoffmann, Juan J de Pablo

J Chem Phys· March 2019

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The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation.
Arni Sturluson, Melanie T Huynh, Alec R Kaija, Caleb Laird, Sunghyun Yoon

Mol Simul· January 2019

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