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Items: 1 to 20 of 28

1.

Embedding a Planar Hypercoordinate Carbon Atom into a [4n+2] π-System.

Yañez O, Báez-Grez R, Garza J, Pan S, Barroso J, Vásquez-Espinal A, Merino G, Tiznado W.

Chemphyschem. 2019 Nov 13. doi: 10.1002/cphc.201900998. [Epub ahead of print]

PMID:
31721418
2.

Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3- and [(Sn6Ge2Bi)2]4- Structures.

Báez-Grez R, Garza J, Vásquez-Espinal A, Osorio E, Rabanal-León WA, Yañez O, Tiznado W.

Inorg Chem. 2019 Aug 5;58(15):10057-10064. doi: 10.1021/acs.inorgchem.9b01206. Epub 2019 Jul 9.

PMID:
31287671
3.

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
4.

Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis.

Palomino-Asencio L, Ramírez-Torres A, Avelar J, Garza J, García-Hernández E.

J Mol Model. 2019 Apr 13;25(5):117. doi: 10.1007/s00894-019-4016-5.

PMID:
30982115
5.

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
6.

(Li6 Si5 )2-5 : The Smallest Cluster-Assembled Materials Based on Aromatic Si5 6- Rings.

Yañez O, Garcia V, Garza J, Orellana W, Vásquez-Espinal A, Tiznado W.

Chemistry. 2019 Feb 18;25(10):2467-2471. doi: 10.1002/chem.201805677. Epub 2019 Jan 25.

PMID:
30561850
7.

AUTOMATON: A Program That Combines a Probabilistic Cellular Automata and a Genetic Algorithm for Global Minimum Search of Clusters and Molecules.

Yañez O, Báez-Grez R, Inostroza D, Rabanal-León WA, Pino-Rios R, Garza J, Tiznado W.

J Chem Theory Comput. 2019 Feb 12;15(2):1463-1475. doi: 10.1021/acs.jctc.8b00772. Epub 2019 Jan 3.

PMID:
30543750
8.

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
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.

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
11.

Theoretical Study of Sodium Effect on the Gasification of Carbonaceous Materials with Carbon Dioxide.

Calderón LA, Garza J, Espinal JF.

J Phys Chem A. 2015 Dec 24;119(51):12756-66. doi: 10.1021/acs.jpca.5b07020. Epub 2015 Dec 15.

PMID:
26618667
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.

Ab initio modelling of protein-biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces.

Rimola A, Corno M, Garza J, Ugliengo P.

Philos Trans A Math Phys Eng Sci. 2012 Mar 28;370(1963):1478-98. doi: 10.1098/rsta.2011.0236.

PMID:
22349252
15.

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
16.

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
17.

Platelet senescence and phosphatidylserine exposure.

Dasgupta SK, Argaiz ER, Mercado JE, Maul HO, Garza J, Enriquez AB, Abdel-Monem H, Prakasam A, Andreeff M, Thiagarajan P.

Transfusion. 2010 Oct;50(10):2167-75. doi: 10.1111/j.1537-2995.2010.02676.x. Epub 2010 Oct 4.

18.

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
19.

Relationship between the critical points found by the electron localization function and atoms in molecules approaches in adducts with hydrogen bonds.

Navarrete-López AM, Garza J, Vargas R.

J Phys Chem A. 2007 Nov 1;111(43):11147-52. Epub 2007 Oct 5.

PMID:
17918813
20.

Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential.

Gázquez JL, Garza J, Hinojosa FD, Vela A.

J Chem Phys. 2007 Jun 7;126(21):214105.

PMID:
17567188

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