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Items: 1 to 20 of 27

1.

A quantum chemical approach representing a new perspective concerning agonist and antagonist drugs in the context of schizophrenia and Parkinson's disease.

Martínez A, Ibarra IA, Vargas R.

PLoS One. 2019 Dec 12;14(12):e0224691. doi: 10.1371/journal.pone.0224691. eCollection 2019.

PMID:
31830046
2.

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units.

Cruz JC, Hernández-Esparza R, Vázquez-Mayagoitia Á, Vargas R, Garza J.

J Chem Inf Model. 2019 Jul 22;59(7):3120-3127. doi: 10.1021/acs.jcim.8b00951. Epub 2019 Jun 14.

PMID:
31145605
3.

Relevance of hydrogen bonding in CO2 capture enhancement within InOF-1: an energy and vibrational analysis.

Lara-García HA, Landeros-Rivera B, González-Zamora E, Aguilar-Pliego J, Gómez-Cortés A, Martínez A, Vargas R, Diaz G, Ibarra IA.

Dalton Trans. 2019 Jun 28;48(24):8611-8616. doi: 10.1039/c9dt01266d. Epub 2019 May 9.

PMID:
31070211
4.

van der Waals exchange-correlation functionals over bulk and surface properties of transition metals.

Avelar J, Bruix A, Garza J, Vargas R.

J Phys Condens Matter. 2019 Aug 7;31(31):315501. doi: 10.1088/1361-648X/ab18ea. Epub 2019 Apr 12.

PMID:
30978711
5.

CO2 capture enhancement for InOF-1: confinement of 2-propanol.

Sánchez-Bautista JE, Landeros-Rivera B, Jurado-Vázquez T, Martínez A, González-Zamora E, Balmaseda J, Vargas R, Ibarra IA.

Dalton Trans. 2019 Apr 16;48(16):5176-5182. doi: 10.1039/c9dt00384c.

PMID:
30869732
6.

SBA15-Fluconazole as a Protective Approach Against Mild Steel Corrosion: Synthesis, Characterization, and Computational Studies.

Bustos-Terrones V, Serratos IN, Vargas R, Landeros-Rivera BC, Bustos-Terrones YA, Soto Estrada AM, Vicente Escobar JO, Romero Romo MA, Uruchurtu J, Menchaca C, Esparza Schulz JM, Domínguez A.

ChemistryOpen. 2018 Nov 28;7(12):984-994. doi: 10.1002/open.201800201. eCollection 2018 Dec.

7.

Coordination numbers in hydrated Cu(II) ions.

Monjaraz-Rodríguez A, Rodriguez-Bautista M, Garza J, Zubillaga RA, Vargas R.

J Mol Model. 2018 Jul 2;24(7):187. doi: 10.1007/s00894-018-3725-5.

PMID:
29968112
8.

Confinement of H2O and EtOH to enhance CO2 capture in MIL-53(Al)-TDC.

González-Martínez GA, Jurado-Vázquez T, Solís-Ibarra D, Vargas B, Sánchez-González E, Martínez A, Vargas R, González-Zamora E, Ibarra IA.

Dalton Trans. 2018 Jul 17;47(28):9459-9465. doi: 10.1039/c8dt01369a.

PMID:
29956710
9.

Analyzing ZnO clusters through the density-functional theory.

Zaragoza IP, Soriano-Agueda LA, Hernández-Esparza R, Vargas R, Garza J.

J Mol Model. 2018 Jun 16;24(7):164. doi: 10.1007/s00894-018-3691-y.

PMID:
29909582
10.

Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux.

Ortega-Moo C, Durán R, Herrera B, Gutiérrez-Oliva S, Toro-Labbé A, Vargas R.

Phys Chem Chem Phys. 2017 Jun 7;19(22):14512-14519. doi: 10.1039/c7cp01304c.

PMID:
28537305
11.

Hydrogen bonds in methane-water clusters.

Salazar-Cano JR, Guevara-García A, Vargas R, Restrepo A, Garza J.

Phys Chem Chem Phys. 2016 Aug 24;18(34):23508-15. doi: 10.1039/c6cp04086a.

PMID:
27492605
12.

Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

Rodriguez-Bautista M, Díaz-García C, Navarrete-López AM, Vargas R, Garza J.

J Chem Phys. 2015 Jul 21;143(3):034103. doi: 10.1063/1.4926657.

PMID:
26203010
13.

Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.

Hernández-Esparza R, Mejía-Chica SM, Zapata-Escobar AD, Guevara-García A, Martínez-Melchor A, Hernández-Pérez JM, Vargas R, Garza J.

J Comput Chem. 2014 Dec 5;35(31):2272-8. doi: 10.1002/jcc.23752.

PMID:
25345784
14.

The role of conformational changes in the signal enhancement of a selective chemosensor of Pb2+.

Ramírez JZ, Vargas R, Garza J.

Phys Chem Chem Phys. 2012 Jan 14;14(2):495-501. doi: 10.1039/c1cp22063b. Epub 2011 Nov 28.

PMID:
22121509
15.

Free radical scavenger properties of α-mangostin: thermodynamics and kinetics of HAT and RAF mechanisms.

Martínez A, Galano A, Vargas R.

J Phys Chem B. 2011 Nov 3;115(43):12591-8. doi: 10.1021/jp205496u. Epub 2011 Oct 12.

PMID:
21936544
16.

Non-conventional hydrogen bonds: pterins-metal anions.

Vargas R, Martínez A.

Phys Chem Chem Phys. 2011 Jul 28;13(28):12775-84. doi: 10.1039/c1cp20134d. Epub 2011 Jun 22.

PMID:
21695329
17.

Simple charge-transfer model for metallic complexes.

Ramírez-Ramírez JZ, Vargas R, Garza J, Gázquez JL.

J Phys Chem A. 2010 Aug 5;114(30):7945-51. doi: 10.1021/jp100309c.

PMID:
20666541
18.

Carotenoids can act as antioxidants by oxidizing the superoxide radical anion.

Galano A, Vargas R, Martínez A.

Phys Chem Chem Phys. 2010 Jan 7;12(1):193-200. doi: 10.1039/b917636e. Epub 2009 Nov 6.

PMID:
20024459
19.

What is important to prevent oxidative stress? A theoretical study on electron-transfer reactions between carotenoids and free radicals.

Martínez A, Vargas R, Galano A.

J Phys Chem B. 2009 Sep 3;113(35):12113-20. doi: 10.1021/jp903958h.

PMID:
19642662
20.

The Kohn-Sham kinetic energy density as indicator of the electron localization: atomic shell structure.

Navarrete-López AM, Garza J, Vargas R.

J Chem Phys. 2008 Mar 14;128(10):104110. doi: 10.1063/1.2837666.

PMID:
18345880

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