Jose Parra

Barrios, N., Parra, J. G., Venditti, R. A., & Pal, L. (2024, April 1). Elucidation of temperature-induced water structuring on cellulose surfaces for environmental and energy sustainability. CARBOHYDRATE POLYMERS, Vol. 329. https://doi.org/10.1016/j.carbpol.2024.121799

Acosta, J. G. G., Parra, J. G., & Iza, P. (2024). 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. https://doi.org/10.15446/rev.colomb.quim.v52n1.110606

Parra, J. G., Iza, P., Dominguez, H., Schott, E., & Zarate, X. (2024). 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. https://doi.org/10.1016/j.molliq.2024.124692

Galarza-Acosta, G. L., Parra, J. G., Hernández-Bravo, R., Iza, P., Schott, E., Zarate, X., … Mujica, V. (2023). 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. https://doi.org/10.1016/j.colsurfa.2023.132527

Carrillo Hernández, M. Á., Hirota, W. H., & Parra, J. G. (2023). Comportamiento de la amoxicilina en agua mediante métodos de solvatación implícita y explícita. Revista Colombiana De Química, 51(2). https://doi.org/10.15446/rev.colomb.quim.v51n2.103567

Parra, J. G., Rodriguez, G., Iza, P., Zarate, X., & Schott, E. (2023). 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. https://doi.org/10.1016/j.molliq.2023.121430

Parra, J. G., Roa, J., & Armado, A. (2023). Exploration of the molecular interaction of a humic acid model with the water by means of molecular dynamics simulations. LatinXchem 2022. https://doi.org/10.54985/peeref.2303p4473663

Figueredo, J. G. P., González, J., Perozo, E., & Iza, P. (2023). 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. https://doi.org/10.22201/fq.18708404e.2023.1.82742

Barrios, N., Parra, J. G., Lucia, L., Venditti, R., & Pal, L. (2023). 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.

Parra, J., Paredes, M., & Iza, P. (2022). 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.

Hernández-Bravo, R., Miranda, A. D., Parra, J. G., Alvarado-Orozco, J. M., Domínguez-Esquivel, J. M., & Mujica, V. (2022). Experimental and theoretical study on the effectiveness of ionic liquids as corrosion inhibitors. Computational and Theoretical Chemistry, 1210, 113640. https://doi.org/10.1016/j.comptc.2022.113640

Parra, J., & Iza, P. (2021). 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.

Parra, J., Dominguez, H., & Iza, P. (2021). 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.

González A., J. G., Parra, J. G., & Iza, P. (2021). Exploring the hydrogen bond type interactions in organic compounds with pharmaceutical properties using molecular simulation method. LatinXchem 2021, 11. https://doi.org/10.26226/morressier.616e5c2462ba8657678b1311

Parra, J. G., Iza, P., Dominguez, H., Schott, E., & Zarate, X. (2021). 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. https://doi.org/10.17632/m66dsvpnp7.2

Salas, M., Parra, J., Iza, P., Zarate, X., & Schott, E. (2021). 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.

Parra, J. G., Iza, P., Dominguez, H., & Salas, M. (2021). Molecular aggregation of Muricatacin in water using MD simulations. LatinXchem 2021, 10. https://doi.org/10.26226/morressier.616e5c2462ba8657678b1329

Salas, M., Parra, J. G., & Iza, P. (2021). Molecular dynamics simulations of the molecular interaction of muricatacin with a charged phospholipid membrane. LatinXchem 2021, 10. https://doi.org/10.26226/morressier.616e5c2462ba8657678b1393

Parra Figueredo, J. G., Iza, P., & Perozo, E. (2021). 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. https://doi.org/10.22201/fq.18708404e.2021.3.76027

Parra, J. G., & Iza, P. (2020). Computational Theoretical study of reaction path of the unimolecular decomposition of malonic acid in the gas phase using the neb method. LatinXchem 2020, 9. https://doi.org/10.26226/morressier.5f6c5f439b74b699bf390c31

Gonzalez, J., & Parra, J. G. (2020). Computational prediction of C13 chemical shifts of benzoic acid. LatinXchem. Poster presented at the LatinXchem.

Parra, J. G., Dominguez, H., Aray, Y., Iza, P., Zarate, X., & Schott, E. (2020). Corrigendum to “Structural and interfacial properties of the CO<sub>2</sub>-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. https://doi.org/10.1016/j.colsurfa.2019.124153

Parra, J. G., Iza, P., Dominguez, H., Schott, E., & Zarate, X. (2020). 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. https://doi.org/10.1016/j.colsurfa.2020.125284

Aray, Y., Parra, J. G., Paredes, R., Álvarez, L. J., & Diaz-Barrios, A. (2020). 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. https://doi.org/10.1016/j.heliyon.2020.e04199

Parra, J. G. (2020). 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". https://doi.org/10.17632/m66dsvpnp7.1

Parra, J., Iza, P., & Dominguez, H. (2020). 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.

Parra, J. G. (2020). 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.” https://doi.org/10.17632/78fvhhscy8.1

Parra, J. G., Aray, Y. R., Iza, P., Zarate, X., & Schott, E. (2019). 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. https://doi.org/10.1016/j.chemphys.2019.04.021

Parra, J. G., Aray, Y. R., Rodríguez, G., & Perozo, E. (2019). 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). https://doi.org/10.18272/aci.v11i2.1289

Parra, J. G., Domínguez, H., Aray, Y., Iza, P., Zarate, X., & Schott, E. (2019). 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. https://doi.org/10.1016/j.colsurfa.2019.123615

Parra, J. G. (2017). Affinity of asphaltene models of Venezuelan crude oils to water/oil interfaces. A molecular dynamics study. 4th International Conference on Materials Science, ICMS 2017. Presented at the 4th International Conference on Materials Science, ICMS 2017, Ponente Cartel. Valdivia-Chile.

Díaz, M. A., Parra, J. G., & Coll, D. S. (2017). 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. https://doi.org/10.1080/08927022.2017.1287910

Aray, Y., Parra, J. G., Jiménez, D. M., Paredes, R., Martiz, A., Samaniego, S., … Paredes, C. (2017). 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. https://doi.org/10.3233/JCM-160659

Parra, J. G. (2017). Molecular dynamics simulations to study synergism between SDS/1- butanol and SDS/2-butanol mixtures located at the interfacial region of water/noctane system. 4th International Conference on Materials Science, ICMS 2017. Poster presented at the 4th International Conference on Materials Science, ICMS 2017, Valdivia-Chile.

Comportamiento del SDS localizado en la región interfacial del sistema agua/n-octano. Un estudio usando dinámica molecular. (2016). Avances En Ciencias e Ingenierias. https://doi.org/dx.doi.org/10.18272/aci.v8i1

Parra, J. G., & Aray, Y. R. (2016). Comportamiento del SDS localizado en la región interfacial del sistema agua/n-octano. Un estudio usando dinámica molecular. ACI Avances En Ciencias e Ingenierías. https://doi.org/10.18272/aci.v8i14.279

Parra, J. G., & Aray, Y. R. (2016). 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). https://doi.org/10.18272/aci.v8i1.279

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. (2016). Journal of Computational Methods in Sciences and Engineering, 17(1), 39–53, https://doi.org/DOI: 10.3233/JCM-160659

Parra, J. G., & Rodriguez, G. (2015). Behavior of certain asphaltene models in different organic solvents by computational techniques. IV Venezuelan Congress of Science, Technology and Innovation within the framework of the LOCTI and PEII. Poster presented at the IV Venezuelan Congress of Science, Technology and Innovation within the framework of the LOCTI and PEII, Caracas Venezuela.

Parra, J. G., & Aray, Y. R. (2015). Determination of the lateral diffusion of asphaltene models in water/n-heptane and water/toluene by molecular dynamics. IV Venezuelan Congress of Science, Technology and Innovation within the framework of the LOCTI and PEII. Poster presented at the IV Venezuelan Congress of Science, Technology and Innovation within the framework of the LOCTI and PEII, Caracas Venezuela.

Parra, J. G., Aray, Y. R., Alcala, J. A., & Rodriguez, G. (2014). Effect of sodium dodecyl sulfate (SDS) on interfacial film thickness and molecular orientation of water in water/1-pentanol and water/1-hexanol systems. Faraute De Ciencias y Tecnolog Ia, 9(1), 5–11.

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. (2014). Avances En Química. Retrieved from http://www.redalyc.org/articulo.oa?id=93333720001

Parra, J. G., & Aray, Y. R. (2014). 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. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-85018779217&partnerID=MN8TOARS

Parra, J. G., & Aray, Y. (2014). Exploring the interfacial properties of the n-octane/SDS/ water/SDS/n-octane system by molecular dynamics. III Venezuelan Congress of Science, Technology and Innovation within the framework of LOCTI and PEII. Poster presented at the III Venezuelan Congress of Science, Technology and Innovation within the framework of LOCTI and PEII, Caracas Venezuela.

Parra, J. G., Rodriguez, G., Cazar, D., & Torres, J. (2014). Molecular interactions between amino-g and water using continuous solvation and molecular dynamics methods. Fifth congress of Theoretical and Computational Physicochemistry. Presented at the Fifth congress of Theoretical and Computational Physicochemistry, Venezuela-Edo.

Parra, J. G. (2013). Molecular dynamics simulation of C12E2 and C12 E5 surfactants located at the vacuum/water interface. II Venezuelan Congress of Science, Technology and Innovation within the framework of the LOCTI and PEII. Poster presented at the II Venezuelan Congress of Science, Technology and Innovation within the framework of the LOCTI and PEII, Caracas Venezuela.

Parra, J. G., & Aray, Y. (2013). Molecular dynamics simulation of sodium dodecyl sulfate surfactant located at the vacuum/water interface. VIII National Congress and 2nd. International Research Congress of the University of Carabobo. Poster presented at the VIII National Congress and 2nd. International Research Congress of the University of Carabobo, Valencia-Venezuela.

Parra, J. G., & Aray, Y. (2012). Simulation of the n-hexane/1-butanol/water system using molecular dynamics. IV Congress of Theoretical and Computational Physicochemistry. Poster presented at the IV Congress of Theoretical and Computational Physicochemistry., Caracas Venezuela.

Aray, Y., Hernández-Bravo, R., Parra, J. G., Rodríguez, J., & Coll, D. S. (2011). 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. https://doi.org/10.1021/jp204319n

Predicción del volumen molar y la entalpía molar de vaporización de moléculas orgánicas usando variables determinadas mediante el modelo de apantallamiento tipo conductor (COSMO). (2011). Avances En Química. Retrieved from http://www.redalyc.org/articulo.oa?id=93321324004

Parra, J. G., & Aray, Y. R. (2011). Prediction of Molar Volume and Molar Enthalpy of Vaporization of organic molecules using variables determined by the COSMO model. Avances En Quımica, 6(3), 79–88.

Parra, J. G., & Aray, Y. R. (2011). Relationship between the cohesive energy density of hydrocarbons, linear alcohols and aromatic compounds with the nonbonding free energy density estimated by solvation methods. Faraute De Ciencias y Tecnologıa, 6(2), 12–21.

Parra, J. G., Guaregua, J., & Aray, Y. R. (2010). Estimation of the Solubility Parameter of models of fractions A1 and A2 of asphaltenes through molecular dynamics. Faraute De Ciencias y Tecnolog Ia, 5(1), 68–76.

Parra, J. G. (2010). Relationship between the solubility parameter and the non-bonding free energy density of some solvents estimated using the C-PCM solvation method. VII National Congress and 1st. International Research Congress of the University of Carabobo. Presented at the VII National Congress and 1st. International Research Congress of the University of Carabobo, Valencia-Venezuela.

Parra, J. G. (2009). 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), Cuman ́a-Venezuela.

Parra, J. G., & Roldan, A. (2009). 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.

Parra, J. G., & Galvis, G. (2008). Estimation of the interaction energies of asphaltene fractions models on dolomite (001) and magnesite (100) surfaces by molecular dynamics. VI Research Congress of the University of Carabobo. Presented at the VI Research Congress of the University of Carabobo, Valencia- Venezuela.

Parra, J. G., & Guaregua, J. (2005). Correlation between the molecular structure of surfactants and their lipophilic-hydrophilic character (HLB). VII Venezuelan Congress of Chemistry of the Venezuelan Chemistry Society. Presented at the VII Venezuelan Congress of Chemistry of the Venezuelan Chemistry Society, Merida-Venezuela.