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Colón, Yamil J.
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1

First-principles screening of metal–organic frameworks for ..:

Raj, Sanoj ; Paiva, Simón ; Fritz, Rubén A..
Materials for Quantum Technology.  4 (2024)  1 - p. 015404 , 2024
Link: https://doi.org/10.1088/..
 
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2

Consistent and reproducible computation of the glass transi..:

Carmona Esteva, Fernando J. ; Zhang, Yong ; Maginn, Edward J..
The Journal of Chemical Physics.  161 (2024)  1 - p. , 2024
Link: https://doi.org/10.1063/..
 
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3

Understanding the Correlation Between Structure and Entangl..:

Raj, Sanoj ; Fritz, Rubén A. ; Herrera, Felipe.
The Journal of Physical Chemistry C.  127 (2023)  23 - p. 10987-10996 , 2023
Link: https://doi.org/10.1021/..
 
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4

Activity coefficient acquisition with thermodynamics‐inform..:

Abranches, Dinis O. ; Maginn, Edward J. ; Colón, Yamil J.
AIChE Journal.  69 (2023)  8 - p. , 2023
Link: https://doi.org/10.1002/..
 
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5

Atomistic simulation of soft porous coordination polymers:

Carpenter, James E. ; Colón, Yamil J.
The Journal of Chemical Physics.  158 (2023)  7 - p. , 2023
Link: https://doi.org/10.1063/..
 
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6

Active learning for efficient navigation of multi-component..:

Mukherjee, Krishnendu ; Osaro, Etinosa ; Colón, Yamil J.
Digital Discovery.  2 (2023)  5 - p. 1506-1521 , 2023
Link: https://doi.org/10.1039/..
 
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7

Boosting Graph Neural Networks with Molecular Mechanics: A ..:

Abranches, Dinis O. ; Maginn, Edward J. ; Colón, Yamil J.
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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8

Metal–organic framework clustering through the lens of tran..:

Cooper, Gregory M. ; Colón, Yamil J.
Molecular Systems Design & Engineering.  8 (2023)  8 - p. 1049-1059 , 2023
Link: https://doi.org/10.1039/..
 
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9

Molecular Dynamics Simulation of the Influence of External ..:

Carmona Esteva, Fernando J. ; Zhang, Yong ; Colón, Yamil J..
The Journal of Physical Chemistry B.  127 (2023)  20 - p. 4623-4632 , 2023
Link: https://doi.org/10.1021/..
 
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10

Semi-empirical Haken–Strobl model for molecular spin qubits:

Aruachan, Katy ; Colón, Yamil J ; Aravena, Daniel.
New Journal of Physics.  25 (2023)  9 - p. 093031 , 2023
Link: https://doi.org/10.1088/..
 
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11

Active Learning for Adsorption Simulations: Evaluation, Cri..:

Osaro, Etinosa ; Mukherjee, Krishnendu ; Colón, Yamil J.
Industrial & Engineering Chemistry Research.  62 (2023)  33 - p. 13009-13024 , 2023
Link: https://doi.org/10.1021/..
 
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12

Machine Learning Identification of Organic Compounds Using ..:

Bikku, Thulasi ; Fritz, Rubén A. ; Colón, Yamil J..
The Journal of Physical Chemistry A.  127 (2023)  10 - p. 2407-2414 , 2023
Link: https://doi.org/10.1021/..
 
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13

How Reproducible are Surface Areas Calculated from the BET ..:

Osterrieth, Johannes W. M. ; Rampersad, James ; Madden, David...
Advanced Materials.  34 (2022)  27 - p. , 2022
Link: https://doi.org/10.1002/..
 
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14

Sequential design of adsorption simulations in metal–organi..:

Mukherjee, Krishnendu ; Dowling, Alexander W. ; Colón, Yamil J.
Molecular Systems Design & Engineering.  7 (2022)  3 - p. 248-259 , 2022
Link: https://doi.org/10.1039/..
 
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15

Sigma profiles in deep learning: towards a universal molecu..:

Abranches, Dinis O. ; Zhang, Yong ; Maginn, Edward J..
Chemical Communications.  58 (2022)  37 - p. 5630-5633 , 2022
Link: https://doi.org/10.1039/..
 
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