Jose G Parra

Elucidation of temperature-induced water structuring on cellulose surfaces for environmental and energy sustainability

Barrios, N., Parra, J. G., Venditti, R. A., & Pal, L. (2024, April 1). CARBOHYDRATE POLYMERS, Vol. 329.

Estudio computacional de las interacciones moleculares entre el timol y los residuos HIS41 y CYS145 presentes en el sitio activo de la proteasa 3CLpro

Revista Colombiana De Química.

Unveiling the hydrophilic nature of SDS surfactant through molecular simulations: Exploring the influence of charge distribution on interfacial properties in the vacuum/SDS/water system

Journal of Molecular Liquids.

A Computational Chemistry Approach to the Molecular Design of SiO2 Nanoparticles Coated with Stearic Acid and Sodium Stearate in Ethanol Solvent.

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 679, 132527.

Comportamiento de la amoxicilina en agua mediante métodos de solvatación implícita y explícita

Revista Colombiana De Química, 51(2).

Evaluation of the affinity of asphaltene molecular models A1 and A2 by the water/oil interfaces based on a novel concept of solubility parameter profiles obtained from MD simulations

Journal of Molecular Liquids, 376, 121430.

Exploration of the molecular interaction of a humic acid model with the water by means of molecular dynamics simulations

LatinXchem 2022.

Un procedimiento para la obtención de los espectros IR, Raman y RMN de compuestos orgánicos mediante cálculos mecánico-cuánticos con el software ORCA-5.0.3

Educación Química, 34(1), 20–59.

Unveiling the Cellulose-Water Interaction Through Computational Simulations (2023

TAPPICon 2023 : Rock the Roll: Unleashing the Harmonies of the Paper Industry. Presented at the TAPPICon 2023 : Rock the Roll: Unleashing the Harmonies of the Paper Industry.

A theoretical study of the nitration of Imidazole in gas phase

The Royal Society of Chemistry. Poster presented at the The Royal Society of Chemistry.

Experimental and theoretical study on the effectiveness of ionic liquids as corrosion inhibitors

Computational and Theoretical Chemistry, 1210, 113640.

DFT study of the reaction of 1,3-Cyclopentadiene with MVK in certain solvents

XIX Mexican Meeting of Theoretical Physicochemistry. Poster presented at the XIX Mexican Meeting of Theoretical Physicochemistry.

Effect of NaCl on the Adsorption of SDBS Surfactant at the Water/nOctane Interface With Presence of Linear Alcohols. A Study Using MD Simulations

The Royal Society of Chemistry. Poster presented at the The Royal Society of Chemistry.

Exploring the hydrogen bond type interactions in organic compounds with pharmaceutical properties using molecular simulation method

LatinXchem 2021, 11.

Final configuration of surfactants in mixed monolayer in "Effect of Triton X-100 surfactant on the interfacial activity of ionic surfactants SDS, CTAB and SDBS at the air/water interface: A study using molecular dynamic simulations"

Mendeley Data, Vol. V2.

Molecular Dynamics Simulations of the Molecular Interaction of Muricatacine with Phospholipids Membranes

The Royal Society of Chemistry. Poster presented at the The Royal Society of Chemistry.

Molecular aggregation of Muricatacin in water using MD simulations

LatinXchem 2021, 10.

Molecular dynamics simulations of the molecular interaction of muricatacin with a charged phospholipid membrane

LatinXchem 2021, 10.

Una guía para la estimación de la tensión interfasiales y el espesor de la interface de un sistema agua/hidrocarburo usando el programa gromacs-4.5.4

Educación Química, 32(3), 80.

Computational Theoretical study of reaction path of the unimolecular decomposition of malonic acid in the gas phase using the neb method

LatinXchem 2020, 9.

Computational prediction of C13 chemical shifts of benzoic acid

LatinXchem. Poster presented at the LatinXchem.

Corrigendum to “Structural and interfacial properties of the CO₂-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study” [Colloids Surf. A 578 (2019) 615](S0927775719305989)(10.1016/j.colsurfa.2019.123615)

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 586.

Effect of Triton X-100 surfactant on the interfacial activity of ionic surfactants SDS, CTAB and SDBS at the air/water interface: A study using molecular dynamic simulations

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 603, 125284.

Exploring the nature of the interactions between the molecules of the sodium dodecyl sulfate and water in crystal phases and in the water/vacuum interface

Heliyon, 6(6), e04199.

Final configuration of surfactants in mixed monolayer in "Effect of Triton X-100 surfactant on the interfacial activity of ionic surfactants SDS, CTAB and SDBS at the air/water interface: A study using molecular dynamic simulations"

Molecular packing of SDS surfactant at the air/water interface by means of MD simulations. An estimation of the area per molecule occupied by the SDS surfactant

LatinXchem. Poster presented at the LatinXchem.

Reparametrization of vdW parameters between Water and CO2 force fields using solvation free energy in “Structural and interfacial properties of the CO2-in-water foams prepared with Sodium Dodecyl Sulfate (SDS): A Molecular Dynamics Simulation study”

Reparametrization of vdW parameters between Water and CO2 force fields using solvation free energy in “Structural and interfacial properties of the CO2-in-water foams prepared with Sodium Dodecyl Sulfate (SDS): A Molecular Dynamics Simulation study.”

Behavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations

Chemical Physics, 523, 138–149.

Distribución del 1-butanol y 2-butanol en los sistemas agua/n-octano y agua/Dodecil ´Sulfato de Sodio (SDS)/n-octano usando dinámica molecular. Parte II. Uso de las herramientas gmx-density y gmx-densmap

ACI Avances En Ciencias e Ingenierías, 11(2).

Structural and interfacial properties of the CO2-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 578, 123615.

Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search

Molecular Simulation, 43(8), 644–655.

Exploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation

Journal of Computational Methods in Sciences and Engineering, 17(1), 39–53.

Comportamiento del SDS localizado en la región interfacial del sistema agua/n-octano. Un estudio usando dinámica molecular

Avances En Ciencias e Ingenierias.

Comportamiento del SDS localizado en la región interfacial del sistema agua/n-octano. Un estudio usando dinámica molecular

ACI Avances En Ciencias e Ingenierías.

Comportamiento del SDS localizado en la región interfacial del sistema agua/n-octano. Un estudio usando dinámica molecular

Avances En Ciencias e Ingeniería, 8(14).

Exploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation

Journal of Computational Methods in Sciences and Engineering, 17(1), 39–53,

Explorando el comportamiento de los alcoholes 1-butanol y 2-butanol ubicados en la región interfacial de los sistemas n-hexano/agua, ciclohexano/agua y tolueno/agua mediante dinámica molecular

Avances En Química. http://www.redalyc.org/articulo.oa?id=93333720001

Exploring the behavior of 1-butanol and 2-butanol alcohols located in the interfacial region of the n-hexane/water, cyclohexane/water and toluene/water systems through molecular dynamics,Explorando el comportamiento de los alcoholes 1-butanol y 2-butanol ubicados en la región interfacial de los sistemas n-hexano/agua, ciclohexano/agua y tolueno/agua mediante dinámica molecular

Avances En Quimica, 9(3), 87–96. http://www.scopus.com/inward/record.url?eid=2-s2.0-85018779217&partnerID=MN8TOARS

Exploring the Structure–Solubility Relationship of Asphaltene Models in Toluene, Heptane, and Amphiphiles Using a Molecular Dynamic Atomistic Methodology

The Journal of Physical Chemistry A, 115(42), 11495–11507.

Predicción del volumen molar y la entalpía molar de vaporización de moléculas orgánicas usando variables determinadas mediante el modelo de apantallamiento tipo conductor (COSMO)

Avances En Química. http://www.redalyc.org/articulo.oa?id=93321324004

Study of the solubility of models of fractions A1 and A2 of asphaltenes through molecular dynamics

IX Venezuelan Congress of Chemistry and I International Congress of the Venezuelan Society of Chemistry (SVQ). Presented at the IX Venezuelan Congress of Chemistry and I International Congress of the Venezuelan Society of Chemistry (SVQ), Cumana-Venezuela.