selected publications
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article
- ClO-driven degradation of graphene oxide: new insights from DFT calculations. Physical Chemistry Chemical Physics. :-. 2023-01-01
- N 1s core-level binding energies in nitrogen-doped carbon nanotubes: a combined experimental and theoretical study. Physical Chemistry Chemical Physics. 25:3718-3736. 2023-01-01
- Effect of Surfactants on the Intensity of Raman Signals of Pyridine Chemisorbed on Gold Clusters and Graphene Oxide. Journal of Physical Chemistry C. 126:326-338. 2022-01-01
- Raman Spectroscopy Study of Skin Biopsies from Patients with Parkinson’s Disease: Trends in Alpha-Synuclein Aggregation from the Amide I Region. Applied Spectroscopy. :-. 2022-01-01
- The role of tagging atoms on the thermal stability and vibrational behavior of Nb9 clusters. Journal of Physics and Chemistry of Solids. 163:-. 2022-01-01
- Chirality of small niobium clusters. European Physical Journal D. 75:-. 2021-01-01
- Myeloperoxidase-induced degradation of N-doped carbon nanotubes: Revealing possible atomistic mechanisms underlying hypochlorite-driven damage of nanotube walls. Carbon. 175:387-402. 2021-01-01
- Analysis of vibrational modes from alpha-synuclein: a theoretical model using density functional theory and Raman spectroscopy. Health and Technology. 10:465-470. 2020-01-01
- Electronic Circular Dichroism of Fullerenols. Journal of Physical Chemistry C. 124:7458-7466. 2020-01-01
- Potential of mean force calculations for an SN2 fluorination reaction in five different imidazolium ionic liquid solvents using quantum mechanics/molecular mechanics molecular dynamics simulations. Journal of Physical Chemistry B. 124:4338-4357. 2020-01-01
- Characterizing the properties of anticancer silibinin and silybin B complexes with UV–Vis, FT-IR, and Raman spectroscopies: A combined experimental and theoretical study. Journal of Molecular Structure. 1182:109-118. 2019-01-01
- Nanotubols under H2O2 exposure: is it possible to poly-hydroxylate carbon nanotubes?. Physical Chemistry Chemical Physics. 21:24077-24091. 2019-01-01
- Thermodynamic, structural and dynamic properties of ionic liquids [C4mim][CF3COO], [C4mim][Br] in the condensed phase, using molecular simulations. RSC Advances. 9:13677-13695. 2019-01-01
- Low Hydroxylated Fullerenes: Stability, Thermal Behavior, and Vibrational Properties. Journal of Physical Chemistry C. 122:13117-13129. 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
- Raman spectra of single walled carbon nanotubes at high temperatures: Pretreating samples in a nitrogen atmosphere improves their thermal stability in air. Physical Chemistry Chemical Physics. 19:7215-7227. 2017-01-01
- Surface-Enhanced Raman Spectroscopy of Acetil-neuraminic Acid on Silver Nanoparticles: Role of the Passivating Agent on the Adsorption Efficiency and Amplification of the Raman Signal. Journal of Physical Chemistry C. 121:21045-21056. 2017-01-01
- Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO molecule. Journal of Chemical Physics. 142:-. 2015-01-01
- Formation and Atomic Structure of Hierarchical Boron Nitride Nanostructures. Journal of Physical Chemistry C. 119:25576-25584. 2015-01-01
- Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes. Journal of Chemical Physics. 141:-. 2014-01-01
- Adsorption and diffusion of hydrogen on C60-supported Pt n clusters. Journal of Physical Chemistry C. 117:10059-10069. 2013-01-01
- Atomic charges of Cl- ions confined in a model Escherichia coli ClC-Cl-/H ion exchanger: A density functional theory study. Molecular Physics. 111:3218-3233. 2013-01-01
- Determination of the vapor-liquid equilibrium of ionic liquid 1-Butyl-3-Methylimidazolium Hexafluorophosphate using molecular simulations. Journal of Molecular Liquids. 185:83-87. 2013-01-01
- Thiol-based molecular overlayers adsorbed on C60: Role of the end-group and charge state on the stability of the complexes. Journal of Chemical Physics. 139:-. 2013-01-01
- Adsorption of nitric oxide on small Rh n± clusters: Role of the local atomic environment on the dissociation of the N-O bond. Journal of Physical Chemistry A. 116:1059-1068. 2012-01-01
- Hydration behaviour of polyhydroxylated fullerenes. Journal of Physics B: Atomic, Molecular and Optical Physics. 44:-. 2011-01-01
- Magnetism of small V clusters embedded in a Cu fcc matrix: An ab initio study. European Physical Journal B. 75:431-437. 2010-01-01
- Anomalous sensor response of TiO2 films: Electrochemical impedance spectroscopy and ab initio studies. Journal of Physical Chemistry C. 113:21635-21641. 2009-01-01
- Endohedral nitrogen storage in carbon fullerene structures: Physisorption to chemisorption transition with increasing gas pressure. Journal of Chemical Physics. 130:-. 2009-01-01
- The geometrical characteristics of fcc, hcp, and polycrystalline nanowires: Simulations of transmission electron microscopy images and diffraction patterns. Revista Mexicana de Fisica. 55:298-306. 2009-01-01
- 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
- Energetics and structural properties of nitrogen molecules confined in a carbon capsule. Journal of Computational and Theoretical Nanoscience. 5:2255-2263. 2008-01-01
- Magnetic properties of Co nanoparticles: Role of the coexistence of different geometrical phases. Journal of Nanoscience and Nanotechnology. 8:6497-6503. 2008-01-01
- Modifying the endohedral La-ion location in both neutral and positively charged polyhydroxylated metallofullerenes. Physical Review B - Condensed Matter and Materials Physics. 78:-. 2008-01-01
- Spin-reorientation transitions in cobalt nanowires: Role of the microstructure and finite-size effects. Physical Review B - Condensed Matter and Materials Physics. 77:-. 2008-01-01
- Interaction of acetone molecules with carbon-nanotube-supported TiO 2 nanoparticles: Possible applications as room temperature molecular sensitive coatings. Journal of Physical Chemistry C. 111:57-65. 2007-01-01
- Orbital magnetism and magnetic anisotropy energy of Co nanoparticles: Role of polytetrahedral packing, polycrystallinity, and internal defects. Physical Review B - Condensed Matter and Materials Physics. 75:-. 2007-01-01
- Chemical order and magnetic behavior of Fe-dilute fcc Fe-Pd nanoparticles. Physical Review B - Condensed Matter and Materials Physics. 74:-. 2006-01-01
- Giant anisotropic magneto-resistance in ferromagnetic atomic contacts. European Physical Journal B. 51:1-4. 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
- Stability of highly OH-covered C60 fullerenes: Role of coadsorbed O impurities and of the charge state of the cage in the formation of carbon-opened structures. Journal of Physical Chemistry A. 110:9459-9468. 2006-01-01
- Structural and optical properties of highly hydroxylated fullerenes: Stability of molecular domains on the C60 surface. Journal of Chemical Physics. 125:-. 2006-01-01
- Role of the chemical ordering on the magnetic properties of Fe-Ni cluster alloys. European Physical Journal D. 36:67-78. 2005-01-01
- Structure and energetics of polyhydroxylated carbon fullerenes. Physical Review B - Condensed Matter and Materials Physics. 69:-. 2004-01-01
- Contrasting bonding behavior of thiol molecules on carbon fullerene structures. Physical Review A - Atomic, Molecular, and Optical Physics. 68:13-. 2003-01-01
- Contrasting bonding behavior of thiol molecules on carbon fullerene structures. Physical Review A - Atomic, Molecular, and Optical Physics. 68:532041-5320413. 2003-01-01
- Orbital Magnetism in Transition-Metal Clusters: From Hund’s Rules to Bulk Quenching. Physical Review Letters. 90:4-. 2003-01-01
- Orbital magnetism in transition-metal clusters: From Hund's rules to bulk quenching. Physical Review Letters. 90:2264021-2264024. 2003-01-01
- Clustering of (formula presented) molecules encapsulated in fullerene structures. Physical Review B - Condensed Matter and Materials Physics. 66:1-12. 2002-01-01
- Clustering of H2 molecules encapsulated in fullerene structures. Physical Review B - Condensed Matter and Materials Physics. 66:1554261-15542612. 2002-01-01
- 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
- Stability and electronic properties of Si-doped carbon fullerenes. Physical Review B - Condensed Matter and Materials Physics. 65:1654211-1654218. 2002-01-01
- Stability and electronic properties of Si-doped carbon fullerenes. Physical Review B - Condensed Matter and Materials Physics. 65:1-8. 2002-01-01
- Magnetic anisotropy of fcc transition-metal clusters: Role of surface relaxation. Physical Review B - Condensed Matter and Materials Physics. 63:-. 2001-01-01
- A new spd tight-binding model of magnetism in transition metals. Computational Materials Science. 17:211-216. 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
- Tight-binding model of magnetism in transition metals: Application to Rh and Pd clusters and slabs. Physical Review B - Condensed Matter and Materials Physics. 61:7781-7794. 2000-01-01
- Tight-binding study of relaxation in RhN and PdN clusters (9≤N≤165). Physical Review B - Condensed Matter and Materials Physics. 62:13188-13195. 2000-01-01
- Electronic and magnetic structure in 4d transition metal clusters. Applied Surface Science. 144-145:663-667. 1999-01-01
- Electronic and geometrical effects on the magnetism of small RuN clusters. Journal of Magnetism and Magnetic Materials. 186:214-222. 1998-01-01
- Electronic structure and magnetism in 4d-transition metal clusters. European Physical Journal B. 3:437-446. 1998-01-01
- Electronic structure of InxNa60-x fullerenes. Fullerene Science and Technology. 6:885-898. 1998-01-01
- Magnetic properties of small Yttrium clusters. European Physical Journal B. 6:459-466. 1998-01-01
- Magnetic-nonmagnetic transition in fcc-transition-metal clusters. Physical Review B - Condensed Matter and Materials Physics. 57:6305-6308. 1998-01-01
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conference paper
- Experimental and theoretical studies of boron nitride nanotubes: Electric are discharge and DFT calculations. Materials Research Society Symposium Proceedings. 107-110. 2013-01-01
- Stability, electronic properties, and structural isomerism in small copper clusters. Materials Research Society Symposium Proceedings. 15-20. 2013-01-01
- Magnetic properties of fcc Co clusters: The role of internal defects. Revista Mexicana de Fisica. 174-177. 2007-01-01
- Multiwalled carbon nanotubes embedded in sol-gel derived TiO 2 matrices and their use as room temperature gas sensors. Journal of Materials Science: Materials in Electronics. 1131-1136. 2007-01-01
- Molecular films based on polythiophene and fullerol: Theoretical and experimental studies. Solar Energy Materials and Solar Cells. 33-47. 2005-01-01
- Orbital magnetic moments and magnetic anisotropy energy in Rhn and ConPdM clusters. European Physical Journal D. 73-76. 2003-01-01
- Calculation of the magnetic properties of [formula omitted] clusters on Pd(111). Journal of Applied Physics. 4894-4896. 2000-01-01
- Magnetism of [formula omitted] clusters. Journal of Applied Physics. 4906-4908. 2000-01-01
- Recent developments in magnetic nanostructures. Current Science. 1177-1201. 2008-01-01