selected publications
-
erratum
- Erratum: Structure and magnetism of small rhodium clusters (Physical Review B (2002) 66 (224410)). Physical Review B - Condensed Matter and Materials Physics. 1399011-. 2003-01-01
-
article
- Adsorption of silanediol-like molecules on TiO2 nano-clusters: A density-functional-theoretic study. Journal of Physics and Chemistry of Solids. :-. 2023-01-01
- One-Pot, Optimized Microwave-Assisted Synthesis of Difunctionalized and B-N Co-Doped Carbon Dots: Structural Characterization. Nanomaterials. 13:-. 2023-01-01
- Adsorption of arsenide through functionalized optical fiber: a finite model in silico approach as a perspective for sensing application. Chemical Papers. 76:2259-2266. 2022-01-01
- Hollow structures of TinOm systems with m ≈ 2n: A density functional theoretical study. Journal of Physics and Chemistry of Solids. 164:-. 2022-01-01
- Bimetalic (AuPt)4 nano-clusters adsorbed on TiO2 nano-wires: A density-functional-theoretic study. Journal of Physics and Chemistry of Solids. 159:-. 2021-01-01
- Design of ZnO-Drug Nanocarriers against the Main Protease of SARS-CoV-2 (COVID-19): An In Silico Assay. Applied Nano. 2:257–266-. 2021-01-01
- On the doping of the Ga12As12 cluster with groups p and d atomic impurities. Theoretical Chemistry Accounts. 140:-. 2021-01-01
- Relation between structural patterns and magnetism in small iron oxide clusters: Reentrance of the magnetic moment at high oxidation ratios. Physical Chemistry Chemical Physics. 23:246-272. 2021-01-01
- TiO2 nano-clusters adsorbed on surfaces: A density-functional-theoretic study. Journal of Physics and Chemistry of Solids. 150:-. 2021-01-01
- Magnetism and Distortions in Two-Dimensional Transition-Metal Dioxides: On the Quest for Intrinsic Magnetic Semiconductor Layers. Journal of Physical Chemistry C. 124:2634-2643. 2020-01-01
- Structural, electronic and catalytic properties of bimetallic PtnAgn (n=1–7) clusters. Journal of Alloys and Compounds. 845:-. 2020-01-01
- Tuning the magnetic moment of small late 3d-transition-metal oxide clusters by selectively mixing the transition-metal constituents. Nanomaterials. 10:1-22. 2020-01-01
- A first principles systematic study of the structural, electronic, and magnetic properties of Heusler X2MnZ with X = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Pt, Au and Z = Al, Si, Ga, Ge, in and Sn. Materials Research Express. 6:-. 2019-01-01
- Computational study of GanAsm (m n = 2–9) clusters using DFT calculations. Journal of Nanoparticle Research. 21:-. 2019-01-01
- Mass-Selected FeCo Clusters Embedded in a Carbon Matrix as Benchmark Nanocatalysts. ACS Applied Nano Materials. 2:2864-2872. 2019-01-01
- Out-of-plane magnetic anisotropy energy in the Ni3Bz3 molecule. Physical Chemistry Chemical Physics. 21:5305-5311. 2019-01-01
- Structural and electronic properties of (TiO2)10 clusters with impurities: A density functional theory investigation. Journal of Physics and Chemistry of Solids. 135:-. 2019-01-01
- Empirical-potential global minima and DFT local minima of trimetallic AglAumPtn (l m n = 13, 19, 33, 38) clusters. Computational Materials Science. 141:30-40. 2018-01-01
- Structural and electronic properties of (TiO2)N nanowires: A density functional theory investigation. Journal of Physics and Chemistry of Solids. 119:175-182. 2018-01-01
- Structure, fragmentation patterns, and electronic properties of small indium oxide clusters. Theoretical Chemistry Accounts. 137:-. 2018-01-01
- Understanding the structure, electronic properties, solubility in water, and protein interactions of three novel nano-devices against ovarian cancer: a computational study. Journal of Nanoparticle Research. 20:-. 2018-01-01
- Vibrational properties of small rhodium clusters: role of magnetism, charge state, and isomerization effects. European Physical Journal D. 72:-. 2018-01-01
- Complex magnetic orders in small cobalt-benzene molecules. Physical Chemistry Chemical Physics. 19:14854-14860. 2017-01-01
- Solubility of functionalized single-wall carbon nanotubes in water: a theoretical study. Theoretical Chemistry Accounts. 136:-. 2017-01-01
- Stable carbon monosulfide nanostructures: Chain arrays and monolayers. Physical Review Materials. 1:-. 2017-01-01
- Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters. Physical Chemistry Chemical Physics. 19:3366-3383. 2017-01-01
- Ultrashort Mn-Mn Bonds in Organometallic Complexes. Journal of Physical Chemistry C. 121:25554-25560. 2017-01-01
- An array of layers in silicon sulfides: Chainlike and monolayer. Physical Review B. 94:-. 2016-01-01
- Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation. Journal of Nanoparticle Research. 18:-. 2016-01-01
- New structural and electronic properties of (TiO2)10. Journal of Chemical Physics. 144:-. 2016-01-01
- Structural and oxidation properties of CoNi nanowires. European Physical Journal D. 70:-. 2016-01-01
- Structural, electronic, and magnetic properties of FexCoyPd z (x y z ≤ 7) clusters: a density functional theory study. Journal of Nanoparticle Research. 18:-. 2016-01-01
- Structure and electronic behavior of 26-atom Cu-Ag and Cu-Au nanoalloys. European Physical Journal D. 70:-. 2016-01-01
- Substitutional 4d and 5d impurities in graphene. Physical Chemistry Chemical Physics. 18:21913-21920. 2016-01-01
- Breakdown of magnetism in sub-nanometric Ni clusters embedded in Ag. Nanotechnology. 26:-. 2015-01-01
- Chemical Bonding of Transition-Metal Co13 Clusters with Graphene. ChemPhysChem. 16:3700-3710. 2015-01-01
- Stable geometries and magnetic properties of neutral Snx 1 and FeSnx (x ≤ 8) clusters. European Physical Journal D. 69:-. 2015-01-01
- Structural, electronic, and magnetic properties of FexCoyNiz (x y z = 13) clusters: A density-functional-theory study. Journal of Magnetism and Magnetic Materials. 394:325-334. 2015-01-01
- Structural, magnetic, and vibrational properties of stoichiometric clusters of CrN. International Journal of Quantum Chemistry. 115:523-528. 2015-01-01
- Structural, vibrational, and magnetic properties of FeCoOn0/ (n = 1-6) bimetallic oxide clusters. Journal of Physical Chemistry C. 119:11200-11209. 2015-01-01
- Theoretical study of the thermally induced structural fluctuations in sub-nanometre size gold clusters. European Physical Journal D. 69:-. 2015-01-01
- Spin-orbit effects on the structural, homotop, and magnetic configurations of small pure and Fe-doped Pt clusters. Journal of Nanoparticle Research. 16:-. 2014-01-01
- Structural and electronic properties of TMn[(BN) 3H6]m complexes with TM = Co (n, m = 1-3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m = 1-3). Journal of Physical Chemistry A. 118:2976-2983. 2014-01-01
- Structural and electronic properties of magnetic cylinders at the atomic scale. European Physical Journal D. 68:-. 2014-01-01
- Structural, electronic and magnetic properties of ConPt M- n, for M=13, 19, and 55, from first principles. Journal of Magnetism and Magnetic Materials. 355:215-224. 2014-01-01
- Structure, fragmentation patterns, and magnetic properties of small cobalt oxide clusters. Physical Chemistry Chemical Physics. 16:21732-21741. 2014-01-01
- Titanium embedded cage structure formation in AlnTi clusters and their interaction with Ar. Journal of Chemical Physics. 140:-. 2014-01-01
- A new family of star-like icosahedral structures for small cobalt clusters. Chemical Physics. 415:106-111. 2013-01-01
- Antiferromagnetic-like coupling in the cationic iron cluster of thirteen atoms. Physical Chemistry Chemical Physics. 15:14458-14464. 2013-01-01
- Density functional study of geometrical, electronic and magnetic properties of Wn clusters (n = 2-16, 19, 23). European Physical Journal D. 67:-. 2013-01-01
- Density functional study of ternary FexCoy Niz (x y z = 7) clusters. Theoretical Chemistry Accounts. 132:1-12. 2013-01-01
- Structural and electronic properties of Ni26-pXp clusters (X = Pd, Pt): A density-functional-theoretic study. Journal of Applied Physics. 114:-. 2013-01-01
- Structural and electronic properties of TM23-pAgp (TM = Ni, Pd, and Pt) clusters in the dilute limit (p = 0-4): A density functional theory investigation. European Physical Journal D. 67:-. 2013-01-01
- Structural stability, chemical order and reactivity pattern of Mo pWq clusters, with p q = 8. European Physical Journal D. 67:-. 2013-01-01
- GGA/PBE study of the spin isomers of Fe 34,40, Co 23,34, and Co 12Cu Clusters with Selected Geometries. Journal of the Mexican Chemical Society. 56:331-337. 2012-01-01
- Hybrid density functional study of small Rh n (n=2-15) clusters. Physical Review B - Condensed Matter and Materials Physics. 86:-. 2012-01-01
- Hydrogen interaction in Pd-Pt alloy nanoparticles. Journal of Physical Chemistry C. 116:126-133. 2012-01-01
- Structural, electronic, and magnetic properties of Co nCu m nanoalloys (m n = 12) from first principles calculations. Journal of Physical Chemistry A. 116:9353-9360. 2012-01-01
- A density functional study of the interaction of dihydrogen with Mo N clusters (N = 2-8). Adsorption and dissociation of H2 and cluster reconstruction after desorption. International Journal of Quantum Chemistry. 111:3201-3211. 2011-01-01
- Ab initio study of the adsorption of NO on the Rh 6 cluster. Journal of Physical Chemistry A. 115:8350-8360. 2011-01-01
- Hydrogen insertion in Pd core/Pt shell cubo-octahedral nanoparticles. Physical Review B - Condensed Matter and Materials Physics. 83:-. 2011-01-01
- Magnetic cooperative effects in small Ni-Ru clusters. Journal of Physical Chemistry A. 115:13950-13955. 2011-01-01
- Stability, structural, and magnetic phase diagrams of ternary ferromagnetic 3d-transition-metal clusters with five and six atoms. Journal of Chemical Physics. 134:-. 2011-01-01
- Structural and magnetic properties of FemYn (m n = 7, y = Ru, Rh, Pd, and Pt) nanoalloys. European Physical Journal D. 64:53-62. 2011-01-01
- DFT and GEGA genetic algorithm optimized structures of Cun ν (ν=±1,0,2; N=3-13) clusters. European Physical Journal D. 57:49-60. 2010-01-01
- DFT study of the fragmentation channels and electronic properties of Cu n ν (ν= ±1,0,2; N=3-13) clusters. European Physical Journal D. 57:335-342. 2010-01-01
- Electronic and magnetic properties of NiPd and CoPd nanostructures. Revista Mexicana de Fisica. 56:21-29. 2010-01-01
- Structural and magnetic properties of X12 y (X, Y=Fe, Co, Ni, Ru, Rh, Pd, and Pt) nanoalloys. Journal of Chemical Physics. 132:-. 2010-01-01
- Theoretical study of bimetallic magnetic nanostructures: Co nPdN-n, n=0,1,⋯N, N=3,5,7,13. European Physical Journal D. 57:61-69. 2010-01-01
- A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped Inx Px clusters. Journal of Chemical Physics. 131:-. 2009-01-01
- A two dimensional Heusler alloy model. Solid State Communications. 149:73-77. 2009-01-01
- Mo4-x Fex nanoalloy: Structural transition and electronic structure of interest in spintronics. Physical Review B - Condensed Matter and Materials Physics. 79:-. 2009-01-01
- Stability, magnetic behavior, and chemical order of (Cox Fe1-x) N (N=5,13) nanoalloys. Physical Review B - Condensed Matter and Materials Physics. 79:-. 2009-01-01
- Study of the structural and electronic properties of RhN and RuN clusters (N < 20) within the density functional theory. Journal of Physical Chemistry A. 113:13483-13491. 2009-01-01
- A density-functional study of the structures, binding energies and magnetic moments of the clusters MoN (N = 2-13), Mo12Fe, Mo 12Co and Mo12Ni. Nanotechnology. 19:-. 2008-01-01
- Bimetallic Fe-Ni cluster alloys: Stability of core(Fe)-shell(Ni) arrays and their role played in the structure and magnetic behavior. Journal of Physical Chemistry C. 112:6729-6739. 2008-01-01
- Comparative ab initio study of the structural, electronic, and magnetic trends of isoelectronic late 3d and 4d transition metal clusters. Physical Review B - Condensed Matter and Materials Physics. 78:-. 2008-01-01
- Estudio de las propiedades electrónicas de cúmulos de Pd: Un estudio comparativo usando distintas técnicas y aproximaciones. Revista Mexicana de Fisica. 54:149-161. 2008-01-01
- Magnetic properties of Pd atomic clusters from different theoretical approaches. European Physical Journal D. 44:125-131. 2007-01-01
- Metallic behavior of Pd atomic clusters. Nanotechnology. 18:-. 2007-01-01
- Collinear versus noncollinear magnetic order in Pd atomic clusters: Ab initio calculations. Physical Review B - Condensed Matter and Materials Physics. 74:-. 2006-01-01
- Magnetic properties of Fe nanoclusters: Ab initio calculations of Fe N, N = 9, 15, 27, 51, and 59. Revista Mexicana de Fisica. 52:329-335. 2006-01-01
- Magnetic properties of small 3d and 4d transition metal clusters: The role of a noncompact growth. Physical Review B - Condensed Matter and Materials Physics. 73:-. 2006-01-01
- Theoretical investigation of free-standing CoPd nanoclusters as a function of cluster size and stoichiometry in the Pd-rich phase: Geometry, chemical order, magnetism, and metallic behavior. Physical Review B - Condensed Matter and Materials Physics. 74:-. 2006-01-01
- Tight-binding and evolutionary search approach for nanoscale CoRh alloys. Physica B: Condensed Matter. 370:200-214. 2005-01-01
- Twining effects in the magnetism of small Pd clusters. Solid State Communications. 133:573-578. 2005-01-01
- Axial anisotropic effects in hysteresis of ±J Ising lattices. Physical Review B - Condensed Matter and Materials Physics. 70:64404-1-064404-6. 2004-01-01
- Magnetic behaviour of selected geometries of Pd clusters: Icosahedral versus fcc structures. Physics Letters, Section A: General, Atomic and Solid State Physics. 330:126-130. 2004-01-01
- Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties. Physics Letters, Section A: General, Atomic and Solid State Physics. 325:144-148. 2004-01-01
- Magnetism in small Pd clusters. Physics Letters, Section A: General, Atomic and Solid State Physics. 332:107-114. 2004-01-01
- Size effects on the magnetism of vanadium clusters. Revista Mexicana de Fisica. 50:30-35. 2004-01-01
- Structural and magnetic properties of CoRh nanoparticles. Physical Review B - Condensed Matter and Materials Physics. 70:14410-1-014410-9. 2004-01-01
- Effects of the structural deformations on the magnetism of Rh6 and Rh13 clusters. Physics Letters, Section A: General, Atomic and Solid State Physics. 318:473-479. 2003-01-01
- Magnetism in Rh clusters under hydrostatic deformations. European Physical Journal D. 23:343-349. 2003-01-01
- Magnetism of small Mn clusters. Physica Status Solidi (B) Basic Research. 239:457-462. 2003-01-01
- Order parameters in anisotropic two-dimensional ±J Ising lattices. Physica A: Statistical Mechanics and its Applications. 327:477-490. 2003-01-01
- Structure and magnetism of cobalt clusters. Physical Review B - Condensed Matter and Materials Physics. 67:-. 2003-01-01
- Electronic structure and stability of polycrystalline cobalt clusters. Physical Review B - Condensed Matter and Materials Physics. 65:454201-454209. 2002-01-01
- Electronic structure and stability of polycrystalline cobalt clusters. Physical Review B - Condensed Matter and Materials Physics. 65:1-9. 2002-01-01
- Structure and magnetism of small rhodium clusters. Physical Review B - Condensed Matter and Materials Physics. 66:2244101-22441010. 2002-01-01
- Structure and magnetism of small rhodium clusters. Physical Review B - Condensed Matter and Materials Physics. 66:1-10. 2002-01-01
- Magnetic moments in Ni clusters with deformations. Solid State Communications. 117:477-482. 2001-01-01
- Chemical and magnetic phase diagrams of AB3 and A3B anisotropic thin films. Physical Review B - Condensed Matter and Materials Physics. 62:9015-9020. 2000-01-01
- Electronic properties of small free Co clusters. Physica Status Solidi (B) Basic Research. 220:455-460. 2000-01-01
- Magnetic interactions between small Ni clusters. Solid State Communications. 116:309-314. 2000-01-01
- Nonmetal-metal transition in Rh(N) and Ru(N) clusters. Physics Letters, Section A: General, Atomic and Solid State Physics. 265:116-121. 2000-01-01
- Theory for the reduction of products of spin operators. Physics Letters, Section A: General, Atomic and Solid State Physics. 269:158-164. 2000-01-01
- Average magnetization and local magnetic moments of FeN clusters (N<230). Physical Review B - Condensed Matter and Materials Physics. 60:434-439. 1999-01-01
- Cluster variation method and Monte Carlo simulations in Ising square antiferromagnets. Solid State Communications. 112:437-441. 1999-01-01
- Magnetic moments of Nin clusters (N ≤ 34): Relation to atomic structure. European Physical Journal D. 6:235-241. 1999-01-01
- Metallic behavior of Ni clusters. Revista Mexicana de Fisica. 45:342-345. 1999-01-01
- On the metallic behavior of Co clusters. Solid State Communications. 113:147-151. 1999-01-01
- Structural evolution of free Co cluster magnetism. Solid State Communications. 111:335-340. 1999-01-01
- Características geométricas de algunos poliedros y su aplicación a agregados atómicos. Revista Mexicana de Fisica. 44:59-63. 1998-01-01
- Electronic and geometrical effects on the magnetism of small RuN clusters. Journal of Magnetism and Magnetic Materials. 186:214-222. 1998-01-01
- Finite-size effects on the phase diagrams of binary alloy films. Solid State Communications. 107:285-289. 1998-01-01
- Geometrical structure and magnetism of nickel clusters. Solid State Communications. 107:25-30. 1998-01-01
- Magnetic moments and metallic behavior of two-dimensional Ni clusters. Revista Mexicana de Fisica. 44:34-38. 1998-01-01
- Magnetic moments of Ni clusters. Physical Review B - Condensed Matter and Materials Physics. 57:12469-12475. 1998-01-01
- Magnetic moments of iron clusters: A simple theoretical model. Physics Letters, Section A: General, Atomic and Solid State Physics. 242:255-260. 1998-01-01
- Cluster-variation-method simulations of the magnetic phase diagrams with competing magnetic interactions. Physical Review B - Condensed Matter and Materials Physics. 56:693-698. 1997-01-01
- Direct enumeration of the geometrical characteristics of clusters. Nanostructured Materials. 8:269-287. 1997-01-01
- Magnetic non-magnetic transitions in non-magnetic transition metal clusters. Nanostructured Materials. 9:685-688. 1997-01-01
- Nonmetal-metal transition in Ni clusters. Solid State Communications. 104:635-639. 1997-01-01
- Equilibrium thermodynamics of cobalt-copper slabs. Physical Review B - Condensed Matter and Materials Physics. 53:6514-6520. 1996-01-01
- Magnetic properties of large Ising clusters. Surface Science. 326:150-160. 1995-01-01
- Phase transitions in bcc(110) binary-alloy thin films. Physical Review B. 52:5392-5399. 1995-01-01
- Finite size scaling in Ising thin films. Solid State Communications. 91:435-438. 1994-01-01
- Modeling the magnetic properties of Heusler alloys. Journal of Magnetism and Magnetic Materials. 131:417-426. 1994-01-01
- Phase transitions in Ising square antiferromagnets with first- and second-neighbour interactions. Journal of Physics: Condensed Matter. 6:9759-9772. 1994-01-01
- Electronic structure of some semiconductor fullerenes. Nanostructured Materials. 3:469-477. 1993-01-01
- First-order phase transitions in the Ising square lattice with first- and second-neighbor interactions. Physical Review B. 48:3519-3522. 1993-01-01
- Magnetic properties of cubo-octahedral Ising clusters. Solid State Communications. 88:101-104. 1993-01-01
- Polymer statistics. V. Simulation of polyelectrolytes adsorbed on negative surface. Physica A: Statistical Mechanics and its Applications. 195:53-73. 1993-01-01
- Recursion method study of the electronic structure of some fullerenes. Journal of Physics: Condensed Matter. 5:A389-A392. 1993-01-01
- Specific heat and the phase diagram of the Ising square lattice with nearest- and next-nearest interactions. Journal of Physics: Condensed Matter. 5:A195-A196. 1993-01-01
- The s and p character of the electronic structure of C20, C60 and C70. Solid State Communications. 85:767-771. 1993-01-01
- Phase transitions in layered magnetic structures. Solid State Communications. 82:71-74. 1992-01-01
- Polymer statistics. II. New simulation of polymers in solution. Physica A: Statistical Mechanics and its Applications. 182:331-345. 1992-01-01
- Polymer statistics. III. Polymer adsorption on a solid surface. Physica A: Statistical Mechanics and its Applications. 189:81-107. 1992-01-01
- Polymer statistics. IV. Simulation of adsorption of polymers and polyelectrolytes on surfaces. Physica A: Statistical Mechanics and its Applications. 189:108-126. 1992-01-01
- Polymer statistics. I. Phase separation in polymer solutions: A new statistical treatment. Physica A: Statistical Mechanics and its Applications. 176:514-533. 1991-01-01
- Ising model of phase transitions in ultrathin films. Solid State Communications. 74:155-158. 1990-01-01
- Electronic structure of a two-dimensional Penrose lattice: Single- and two-component systems. Physical Review B. 36:7342-7346. 1987-01-01
- Magnetism and spatial order transformation of systems chemisorbed on ferromagnetic substrates. Journal of Magnetism and Magnetic Materials. 54-57:817-818. 1986-01-01
- Mean-field theory of magnetic transitions in semi-infinite Ising models. Physical Review B. 31:7146-7150. 1985-01-01
- Theory of phase equilibria in Co-Fe alloys. Physical Review B. 31:1686-1688. 1985-01-01
- Spatial and magnetic ordering of systems chemisorbed at the surface of ferromagnets. Physical Review B. 30:2666-2670. 1984-01-01
- Magnetic long- and short-range order at the surface of ferromagnets. Physical Review B. 28:3909-3913. 1983-01-01
-
conference paper
- Adsorption of PET on concrete nano structures: An in silico assay. World Congress on Recent Advances in Nanotechnology. 155-1-155-3. 2020-01-01
- Computational design of carbon nano-devices based on SWCNTs and active molecules of some natural extracts. World Congress on Recent Advances in Nanotechnology. -. 2019-01-01
- Stability, electronic properties, and structural isomerism in small copper clusters. Materials Research Society Symposium Proceedings. 15-20. 2013-01-01
- Magnetic properties of bimetallic Co-Pd nanostructures. Physica Status Solidi C: Conferences. 3572-3575. 2005-01-01
- Hysteresis for anisotropic ±J Ising square lattices. Journal of Alloys and Compounds. 55-57. 2004-01-01
- Magnetic behavior of Pd nanoclusters. Physica B: Condensed Matter. 271-277. 2004-01-01
- Magnetic properties of bimetallic Ni-Pd nanoclusters. Physica B: Condensed Matter. 300-302. 2004-01-01
- Magnetic properties of small vanadium clusters. Journal of Alloys and Compounds. 52-54. 2004-01-01
- Magnetic structure of cobalt clusters. Journal of Alloys and Compounds. 93-96. 2004-01-01
- Magnetism in segregated bimetallic CoRh nanoclusters. Physica B: Condensed Matter. 278-281. 2004-01-01
- Magnetism in small rhodium clusters under structural deformations. Journal of Alloys and Compounds. 81-83. 2004-01-01
- Chua's circuit from the linear system perspective. Revista Mexicana de Fisica E. 81-86. 2016-01-01
- Recent developments in magnetic nanostructures. Current Science. 1177-1201. 2008-01-01