Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico

Authors: Mejía, Sol M., Orrego, Juan F., Espinal, Juan F., Mondragón, Fanor

Source: Química Nova. January 2010 33(4)

Subject Terms: ethanol-water azeotrope, hydrogen bonds, simulated annealing

File Description: text/html

Access URL: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400018

Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides

Authors: García-Hernández, Erwin ^{a, ⁎}, García-Crisóstomo, Alba M. ^a, Palomino-Asencio, Luz ^{b, ⁎}, Cuautli, Cristina ^a, Mejía, Sol M. ^c, Shakerzadeh, Ehsan ^d, Catarino-Centeno, Rafael ^a

Source: In Computational and Theoretical Chemistry September 2024 1239

Synthesis of trans-pinocarveol from oxidation of β-pinene using multifunctional heterogeneous catalysts

Authors: Sánchez-Velandia, Julián E., Valdivieso, Laura M., Martínez O, Fernando, Mejía, Sol M., Villa, Aída L., Wärnå, Johan, Murzin, Dmitry Yu.

Source: In Molecular Catalysis 15 April 2023 541

Exploring the potential energy surface of nCO2 (n = 1–5) capture by imidazole-and fluorine-based ionic liquids: A DFT study

Authors: Alvarez Becerra, Mallory, Ortiz Bolaños, Daniela, Cuellar, Jennifer, Yañez, Osvaldo, Mejía, Sol M.

Source: In Journal of Molecular Liquids 15 June 2022 356

Experimental and theoretical study of the mechanism and rate constants of the sequential 5-exo-trig spirocyclization involving vinyl, aryl and N-alkoxyaminyl radicalsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2ob00387b

Authors: Bejarano, Carlos A., Díaz, John E., Cifuentes-López, Andrés, López, Lina V., Jaramillo-Gómez, Luz M., Buendia-Atencio, Cristian, Lorett Velásquez, Vaneza Paola, Mejía, Sol M., Loaiza, Alix E.

Source: Organic & biomolecular chemistry. 20(20):4141-4154

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100150447892.0x000001&indx=1&recIds=ETOCvdc_100150447892.0x000001

Structural and functional computational analysis of nicotine analogs as potential neuroprotective compounds in Parkinson disease

Authors: Becerra, Gina Paola, Rojas-Rodríguez, Felipe, Ramírez, David, Loaiza, Alix E., Tobar-Tosse, Fabian, Mejía, Sol M. ^*, González, Janneth ^*

Source: In Computational Biology and Chemistry June 2020 86

Study of the Mechanism of 7‐exo‐trig Cyclizations of Aryl, Vinyl, and Alkyl Radicals on Oxime Ethers.

Authors: Bejarano, Carlos A.^1,2, Díaz, John E.¹, Camacho, Jairo^1,3, Flores‐Bernal, Gustavo G.⁴, Miranda, Luis D.⁴, Mejía, Sol M.¹, Loaiza, Alix E.¹, aloaiza@javeriana.edu.co

Source: European Journal of Organic Chemistry; Feb2024, Vol. 27 Issue 7, p1-11, 11p

DFT Study and Topological Analysis of the Electron Density of the Casearvestrin.

Alternate Title: Estudio DFT y Análisis topológico de la densidad electrónica de la Casearvestrina. (Spanish)

Authors: Zambrano-Angulo, Michael, Mejía, Sol M., Tilvez, Elkin A.

Source: Journal de Ciencia e Ingeniería; dic2023, Vol. 15 Issue 2, p1-14, 14p

Subject Terms: ELECTRON density, CHEMICAL bonds, ATOMS in molecules theory, DIPOLE moments, CARBONYL group, BAND gaps

Lupeol Acetate and α-Amyrin Terpenes Activity against Trypanosoma cruzi : Insights into Toxicity and Potential Mechanisms of Action.

Authors: Pardo-Rodriguez, Daniel, Cifuentes-López, Andres, Bravo-Espejo, Juan, Romero, Ibeth, Robles, Jorge, Cuervo, Claudia, Mejía, Sol M., Tellez, Jair

Source: Tropical Medicine & Infectious Disease; May2023, Vol. 8 Issue 5, p263, 18p

Cooperative effects on the structure and stability of (ethanol) 3–water, (methanol) 3–water heterotetramers and (ethanol) 4, (methanol) 4 tetramers

Authors: Mejía, Sol M., Espinal, Juan F., Mondragón, Fanor

Source: In Journal of Molecular Structure: THEOCHEM 2009 901(1):186-193

A Theoretical Analysis of Interaction Energies and Intermolecular Interactions between Amphotericin B and Potential Bioconjugates Used in the Modification of Nanocarriers for Drug Delivery.

Authors: Cuellar, Jennifer, Parada-Díaz, Lorena, Garza, Jorge, Mejía, Sol M.

Source: Molecules; Mar2023, Vol. 28 Issue 6, p2674, 15p

Subject Terms: AMPHOTERICIN B, BIOCONJUGATES, INTERMOLECULAR interactions, ATOMS in molecules theory, ORAL drug administration, DIMERS

Microplásticos, amenaza invisible en el océano: una revisión desde la química y la biología. (Spanish)

Alternate Title: Microplastics: An Invisible Threat in the Ocean - A Chemical and Biological Review. (English)
Microplásticos, ameaça invisível no oceano: uma revisão da química e biologia. (Portuguese)

Authors: Camila Castrillón, María, Méndez, Luis David Gómez, Mejía, Sol M.

Source: Revista Facultad de Ciencias Basicas; jun-dic2022, Vol. 18 Issue 2, p41-61, 21p

Subject Terms: BIOTIC communities, OXIDATIVE stress, DEMOGRAPHIC change, MICROPLASTICS, PYROLYSIS, ECOSYSTEMS, MARINE biodiversity, FILTERS & filtration

Estudio teórico de la oxidación de CO con O2 usando catalizadores de Au-Pd y Au-Pt. (Spanish)

Alternate Title: Theoretical study of the CO Oxidation with O2 using Au-Pd and Au-Pt catalysts. (English)
Estudo teórico da oxidação de CO com O2 usando catalisadores de Au-Pd e Au-Pt. (Portuguese)

Authors: Forero, Andrés, Joya, Sergio, Chacón, Kevin, Bernal, Andrés, Gomez, Badhin, Sánchez-Velandia, Julián E., Mejía, Sol M.

Source: Revista Colombiana de Química; 2022, Vol. 51 Issue 1, p48-57, 10p

Subject Terms: OXIDATION of carbon monoxide, ACTIVATION energy, DENSITY functional theory, CATALYST testing, ATOMS, ADSORPTION (Chemistry)

Thermodynamics of the Isomerization of Monoterpene Epoxides.

Authors: Sánchez-Velandia, Julián E., Becerra, Jaime-Andrés, Mejía, Sol M., Villa, Aída L., Martínez O, Fernando

Source: ACS Omega; 12/21/2021, Vol. 6 Issue 50, p34206-34218, 13p

Looking for the Azeotrope: A Computational Study of (Ethanol)6–Water, (Methanol)6–Water, (Ethanol)7, and (Methanol)7 Heptamers.

Authors: Chacón, Kevin N., Espinal, Juan F., Montero-Campillo, M. Merced, Yáñez, Manuel, Mejía, Sol M.

Source: Journal of Physical Chemistry A; 9/3/2020, Vol. 124 Issue 35, p7080-7087, 8p

An orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusters.

Authors: Mejía, Sol M.¹, Flórez, Elizabeth¹, Mondragón, Fanor¹

Source: Journal of Chemical Physics. 4/14/2012, Vol. 136 Issue 14, p144306. 8p.

Subject Terms: *ELECTRON distribution, *MOLECULAR orbitals, *ETHANOL, *METHANOL, *WEAK interactions (Nuclear physics), *ATOMIC orbitals, *COMPARATIVE studies

Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics.

Authors: Mejía, Sol M.¹ (AUTHOR), Orrego, Juan F.¹ (AUTHOR), Espinal, Juan F.¹ (AUTHOR), Fuentealba, Patricio² (AUTHOR), Mondragón, Fanor¹ (AUTHOR) fmondra@catios.udea.edu.co

Source: International Journal of Quantum Chemistry. Oct2011, Vol. 111 Issue 12, p3080-3096. 17p. 3 Diagrams, 3 Charts, 3 Graphs.

Subject Terms: *QUANTUM chemistry, *ETHANOL, *WATER, *MICROCLUSTERS, *POTENTIAL energy surfaces, *SIMULATED annealing, *MOLECULAR dynamics, *DENSITY functionals, *HYDROGEN bonding

Looking for the Azeotrope: A Computational Study of (Ethanol)6–Water, (Methanol)6–Water, (Ethanol)7, and (Methanol)7Heptamers

Authors: Chacón, Kevin N., Espinal, Juan F., Montero-Campillo, M. Merced, Yáñez, Manuel, Mejía, Sol M.

Source: The Journal of Physical Chemistry - Part A; September 2020, Vol. 124 Issue: 35 p7080-7087, 8p

Reaction Mechanism of the Isomerization of Monoterpene Epoxides with Fe3+as Active Catalytic Specie: A Computational Approach

Authors: Sánchez-Velandia, Julián E., Mejía, Sol M., Villa, Aida L.

Source: The Journal of Physical Chemistry - Part A; May 2020, Vol. 124 Issue: 19 p3761-3769, 9p

Effect of Charge and Phosphine Ligands on the Electronic Structure of the Au8.

Authors: Burgos, Juan C., Mejía, Sol M., Metha, Gregory F.

Source: ACS Omega; 5/31/2019, Vol. 4 Issue 5, p9169-9180, 12p