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Núñez-Rojas, Edgar
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1

Extraction of N- and S-compounds in gasoline and diesel fro..:

Núñez-Rojas, Edgar ; Alarcón, Karen González ; Alejandre, José
Journal of Molecular Liquids.  397 (2024)  - p. 124102 , 2024
Link: https://doi.org/10.1016/..
 
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2

Efficient search of molecular interaction parameters for po..:

Pozos-García, Javier ; Núñez-Rojas, Edgar ; Luis Quiroz-Fabián, José..
Molecular Physics.  , 2024
Link: https://doi.org/10.1080/..
 
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3

Free energy calculations and solubility in water of organic..:

Ramírez García, Carlos ; Méndez-Maldonado, Gloria Arlette ; Guillermo Méndez-Bermúdez, José.
Molecular Simulation.  49 (2023)  4 - p. 393-402 , 2023
Link: https://doi.org/10.1080/..
 
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4

Molecular dynamics simulations for liquid electrolytes of p..:

Núñez-Rojas, Edgar ; González, Ignacio ; Guzmán-González, Gregorio.
Journal of Molecular Liquids.  390 (2023)  - p. 122983 , 2023
Link: https://doi.org/10.1016/..
 
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5

Discovering the effect of solvents on poly(2-aminoethyl met..:

González-Torres, Maykel ; Vargas-Muñoz, Susana ; Leyva-Gómez, Gerardo...
Carbohydrate Polymers.  295 (2022)  - p. 119864 , 2022
Link: https://doi.org/10.1016/..
 
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6

United atom model via interactions with explicit water (UAM..:

García-Melgarejo, Valeria ; Núñez-Rojas, Edgar ; Alejandre, José
Journal of Molecular Liquids.  323 (2021)  - p. 114576 , 2021
Link: https://doi.org/10.1016/..
 
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7

Constrained dipole moment density functional theory for cha..:

Carmona-Espíndola, Javier ; Núñez-Rojas, Edgar ; García-Melgarejo, Valeria..
The Journal of Chemical Physics.  152 (2020)  12 - p. , 2020
Link: https://doi.org/10.1063/..
 
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8

Parametrization with Explicit Water of Solvents Used in Lit..:

García-Melgarejo, Valeria ; Alejandre, José ; Núñez-Rojas, Edgar
The Journal of Physical Chemistry B.  124 (2020)  23 - p. 4741-4750 , 2020
Link: https://doi.org/10.1021/..
 
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9

Systematic parameterization procedure to develop force fiel..:

Núñez-Rojas, Edgar ; García-Melgarejo, Valeria ; Pérez de la Luz, Alexander.
Fluid Phase Equilibria.  490 (2019)  - p. 1-12 , 2019
Link: https://doi.org/10.1016/..
 
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10

Molecular dynamics simulations to separate benzene from hyd..:

Núñez-Rojas, Edgar ; Flores-Ruiz, Hugo M. ; Alejandre, José
Journal of Molecular Liquids.  249 (2018)  - p. 591-599 , 2018
Link: https://doi.org/10.1016/..
 
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11

Force Field Benchmark of the TraPPE_UA for Polar Liquids: D..:

Núñez-Rojas, Edgar ; Aguilar-Pineda, Jorge Alberto ; Pérez de la Luz, Alexander..
The Journal of Physical Chemistry B.  122 (2018)  5 - p. 1669-1678 , 2018
Link: https://doi.org/10.1021/..
 
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12

Stability of formic acid/pyridine and isonicotinamide/forma..:

Salas, Frank José ; Núñez-Rojas, Edgar ; Alejandre, José
Theoretical Chemistry Accounts.  136 (2016)  1 - p. , 2016
Link: https://doi.org/10.1007/..
 
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13

Systematic Procedure To Parametrize Force Fields for Molecu..:

Salas, Frank José ; Méndez-Maldonado, G. Arlette ; Núñez-Rojas, Edgar...
Journal of Chemical Theory and Computation.  11 (2015)  2 - p. 683-693 , 2015
Link: https://doi.org/10.1021/..
 
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14

A New Force Field of Formamide and the Effect of the Dielec..:

de la Luz, Alexander Pérez ; Méndez-Maldonado, G. Arlette ; Núñez-Rojas, Edgar..
Journal of Chemical Theory and Computation.  11 (2015)  6 - p. 2792-2800 , 2015
Link: https://doi.org/10.1021/..
 
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15

Parametrisation of a force field of acetamide for simulatio..:

Aguilar-Pineda, Jorge A. ; Méndez-Maldonado, G. Arlette ; Núñez-Rojas, Edgar.
Molecular Physics.  113 (2015)  17-18 - p. 2716-2724 , 2015
Link: https://doi.org/10.1080/..
 
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