PUBLICACIONES

PUBLICACIONES RECIENTES (desde 2015)

  

Title: Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li-Pb.
Author(s): B.G. del Rio and L.E. González
Source: Journal of Chemical Physics 159, 234502 (2023)
DOI: 10.1063/5.0182648

Title: An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting.
Author(s): D.J. González and L.E. González
Source: Condensed Matter Physics 26, 33601 (2023)
DOI: 10.5488/CMP.26.33601

Title: Structure and dynamics in liquid iron at high pressure and temperature. A first principles study.
Author(s): L.E. González and D.J. González
Source: Journal of Geophysical Research - Solid Earth 128, e2022JB025119 (2023)
DOI: 10.1029/2022JB025119

Title: First principles determination of static, dynamic and electronic properties of some liquid 4d transition metals near melting.
Author(s): L.E. González and D.J. González
Source: International Journal of Refractory Metals and Hard Materials 107, 105898 (2022)
DOI: 10.1016/j.ijrmhm.2022.105898

Title: Why are Zn-rich Zn-Mg nanoalloys optimal protective coatings against corrosion? A first-principles study of the initial stages of the oxidation process.
Authors: P. Alvarez-Zapatero, A. Lebon, R. H. Aguilera del Toro, A. Aguado, and A. Vega
Source: Physical Chemistry Chemical Physics 23, 24685 (2021).
DOI: 10.1039/d1cp03447b

Title: On the doping of the Ga12As12 cluster with groups p and d atomic impurities
Authors: José Aarón Rodríguez-Jiménez, Faustino Aguilera-Granja, Juvencio Robles and Andrés Vega
Source: Theoretical Chemistry Accounts 140 160 (2021).
DOI: 10.1007/s00214-021-02846-6

Title: Static structure, collective dynamics and transport coefficients in the
liquid Li-Pb alloy. An ab initio molecular dynamics study
Authors: M. M. G. Alemany, Jaime Souto-Casares, Luis E. González, and David J. González
Source: Journal of Molecular Liquids 334 117775 (2021).
DOI: 10.1016/j.molliq.2021.117775

Title: Hydrogen storage capacity of Li-decorated borophene and
pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study.
Authors: I. Cabria, A. Lebon, M. B. Torres, L. J. Gallego, and A. Vega
Source: Applied Surface Science 562, 150019 (2021).
DOI: 10.1039/d0nr04505e

Title: Comparison of theoretical methods of the hydrogen storage capacities of nanoporous carbons
Author: I. Cabria
Source: International Journal of Hydrogen Energy 46, 12192 - 12205 (2021).
DOI: 10.1016/j.ijhydene.2020.04.212

Title: A neural network potential for searching the atomic structures of pure and mixed nanoparticles. Application to ZnMg nanoalloys with an eye on their anticorrosive properties
Authors: P. Alvarez-Zapatero, A. Vega, and A. Aguado
Source: Acta Materialia 220, 117341 (2021).
DOI: 10.1016/j.actamat.2021.117341

Title: Ab initio study of lithium decoration of popgraphene and hydrogen storage capacity of the hybrid nanostructure.

Authors: P. Alvarez-Zapatero, A. Herrero, A. Lebon, L. J. Gallego, and A. Vega
Source: International Journal of Hydrogen Energy 46, 15724-15737 (2021).
DOI: 10.1016/j.ijhydene.2021.02.058

Title: Structural properties, magnetism and reactivity of Ni13-xFex nanoalloys.
Authors: G. Vinuesa, R. H. Aguilera-del-Toro, and A. Vega
Source: Journal of Magnetism and Magnetic Materials 524, 167636 (2021).
DOI: 10.1016/j.jmmm.2020.167636

Title: Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of
the magnetic moment at high oxidation ratios.
Authors: R. H. Aguilera-del-Toro, F. Aguilera-Granja, M. B. Torres, and A. Vega
Source: Physical Chemistry Chemical Physics 23, 246-272 (2021)..
DOI: 10.1039/D0CP03795He

Title: Methane storage in nanoporous carbons.
Authors: Iván Cabria, Fabián Suárez-García, Luis F. Mazadiego, and Marcelo F. Ortega
Source: 21st Century Nanoscience – A Handbook: Low-Dimensional Materials and Morphologies (Volume Four), Cap. 23, P. 1-14.
Ed: K. D. Sattler
CRC Press, Boca Ratón, 2020.
ISBN/ISSN: 9780815355281
DOI: 10.1201/9780429347290

Title: Incorporating charge transfer effects into a metallic empirical potential for accurate structure
determination in (ZnMg)N nanoalloys.
Authors: P. Alvarez-Zapatero, A. Vega, and A. Aguado
Source: Nanoscale 12, 20432-20448 (2020).
DOI: 10.1039/d0nr04505e

Title: Tuning the magnetic moment of small late 3d-transition-metal oxide clusters by selectively
mixing the transition-metal constituents.
Authors: R.H. Aguilera-del-Toro, M.B. Torres, F. Aguilera-Granja, and A. Vega
Source: Nanomaterials 10, 1814-1-22 (2020).
DOI: 10.3390/nano10091814

Title: Simulations of volumetric hydrogen storage capacities of nanoporous carbons: Effect of dispersion interactions as a function of pressure, temperature and pore width.
Author: I. Cabria
Source: International Journal of Hydrogen Energy 45, 5697- 5709 (2020).
DOI: 10.1016/j.ijhydene.2019.03.071

Title: Borophene vs. graphene interfaces: tuning the electric double layer in ionic liquid.
Authors: V. Gómez-González, J.M. Otero-Mato, H. Montes-Campos, X. García-Andrade, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L.J. Gallego, L.M. Varela
Source: Journal of Molecular Liquids 303, 112647-1-8 (2020).
DOI: 10.1016/j.molliq.2020.112647

Title: Depth-dependent Dynamics of Liquid Metal Surfaces with First Principles Simulations.
Authors: B. G. del Rio and L. E. González
Source: Acta Materialia 198, 281-289 (2020).
DOI: 10.1016/j.actamat.2020.07.071

Title: Neutron Brillouin scattering and ab initio simulation study of the collective dynamics of liquid silver.
Authors: E. Guarini, A. De Francesco, U. Bafile, A. Laloni, B.G. del Rio, D. J. Gonzalez, L. E. Gonzalez, F. Barocchi, F. Formisano
Source: Physical Review B 102, 054210 (2020)
DOI: 10.1103/PhysRevB.102.054210

Title: First principles study of liquid uranium at temperatures up to 2050 K.
Authors: B. G. del Rio, L. E. González, and D. J. González
Source: Journal of Physics: Condensed Matter 32, 304001 (2020).
DOI: 10.1088/1361-648X/ab7f6f

Title: Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study.
Authors: B. G. del Rio, C. Pascual, L. E. González, and D. J. González
Source: J. Phys.: Condens. Matter 32, 214005 (2020)
DOI: 10.1088/1361-648X/ab6f16

Title: Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques.
Authors: B. G. del Rio, L. E. González, and D. J. González
Source: Model. Simul. Mater. Sci. Eng. 28, 045002 (2020)
DOI: 10.1088/1361-651X/ab7e38

Title: First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting.
Author(s): B.G. del Rio, C. Pascual, O. Rodriguez, L.E. González and D.J. González
Source: Condensed Matter Physics 23, 23606 (2020)
DOI: 10.5488/CMP.23.23606

Title: Hydrogen Chemisorption on Doubly Vanadium Doped Aluminum Clusters.
Authors: J. Vanbuel, E. M. Fernández, M. Jia, P. Ferrari, W. Schöllkopf, L. C. Balbás, M. T. Nguyen, A Fielicke and E. Janssens
Source: Z. Phys. Chem. 233, 799-812 (2019)
DOI: 10.1515/zpch-2019-1395

Title: Study of odd-even effects in physisorption and chemisorption of Ar, N2 , O2 and NO on open shell Ag11-13+ clusters by means of self-consistent van der Waals density functional calculations.
Authors: Eva M. Fernández and Luis C. Balbás
Source: Phys. Chem. Chem. Phys. 21, 25158-25174 (2019)
DOI: 10.1039/c9cp04865k

Title: Structural and electronic rearrangements in Fe2S2, Fe3S4 and Fe4S4 atomic clusters under the
attack of NO, CO and O2.
Authors: F. Amitouche, F. Saad, S. Tazibt, S. Bouarab, and A. Vega
Source: Journal of Physical Chemistry A 123, 10919-10929 (2019).
DOI: 10.1021/acs.jpca.9b08201

Title: Tunable gap in arsenene nanoribbons opens the door to electronic aplications.
Authors: A. García Fuente, J. Carrete, A. Vega, and L.J. Gallego
Source: RSC Advances 9, 11818-11823 (2019).
DOI: 10.1039/c9ra00975b

Title: Computational characterisation of structure and metallicity in small neutral and singly-charged cadmium clusters.
Authors: P. Álvarez-Zapatero and A. Aguado
Source: Phys. Chem. Chem. Phys. 21, 12321-12334 (2019).
DOI: 10.1039/c9cp01814j

Title: Uncovering the magnetic properties of the AgxNiy (x+y=55) nanoalloys in the whole composition range.
Authors: R.H. Aguilera-del-Toro, P.G. Alvarado-Leyva, and A. Vega
Source: Journal of Magnetism and Magnetic Materials 474, 551-562 (2019)
DOI: 10.1016/j.jmmm.2018.11.056

Title: Li-decorated Pmmn8 phase of borophene for hydrogen storage. A Van der Waals corrected density-functional theory study.
Authors: A. Lebon, R.H. Aguilera-del-Toro, L.J. Gallego, A. Vega
Source: International Journal of Hydrogen Energy 44, 1021-1033 (2019).
DOI: 10.1016/j.ijhydene.2018.10.241

Title: Are zinc clusters really amorphous? A detailed protocol for locating global minimum structures of clusters.
Authors: Andrés Aguado, Andrés Vega, Alexandre Lebon, and Bernd von Issendorff
Source: Nanoscale 10, 19162-19181 (2018).
DOI: 10.1039/c8nr05517c

Title: Density functional study of charge transfer at the graphene/ionic-liquid interface.
Authors: V. Gómez-González, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L.J. Gallego, and L.M. Varela
Source: Journal of Physical Chemistry C 122, 15070-15077 (2018).
DOI: 10.1021/acs.jpcc.8b02795

Title: Properties Design: Prediction and Experimental Validation of the Luminiscence Properties of a New Eu(II)-based Phosphor.
Authors: A. García-Fuente, F. Baur, F. Cimpoesu, A. Vega, T. Jüstel, W. Urland
Source: Chemistry - A European Journal 24, 16276-16281 (2018).
DOI: 10.1002/chem.201804479

Title: Unveiling the effects of doping small nickel clusters with a sulfur impurity.
Authors: A. Chikhaoui, M. Ziane, S. Tazibt, S. Bouarab, and A. Vega
Source: Theoretical Chemistry Accounts 137, 130-1-10 (2018).
DOI: 10.1007/s00214-018-2320-2

Title: Structure, fragmentation patterns, and electronic properties of small indium oxide clusters.
Authors: R.H. Aguilera-del-Toro, F. Aguilera-Granja, L.C. Balbás and A. Vega
Source: Theoretical Chemistry Accounts 137, 54-1-17 (2018).
DOI: 10.1007/s00214-018-2231-2

Title: Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn.
Authors: B.G. del Rio, M. Chen, L.E. González and E.A. Carter
Source: Journal of Chemical Physics 149, 094504 (2018).
DOI: 10.1063/1.5040697

Title: Density functional study of the optical response of FeN and CoN nitrides with zinc-blend and rock-salt structures.
Author(s): Cheballah, Y.; Ziane, A.; Bouarab, S.; et al.
Source: Journal of Physics and Chemistry of Solids Volume: 100 Pages: 148-153 Published: 2017
DOI: 10.1016/j.jpcs.2016.09.016

Title: Impact of S doping on the structural, electronic and magnetic properties of Crn (n=2-6) clusters.
Author(s): Mecheref, Rachid; Bouarab, Said; Zemirli, Mourad; et al.
Source: European Physical Journal D Volume: 71 Issue: 4 Published: 2017
DOI: 10.1140/epjd/e2017-70587-x

Title: Predicting photon cascade emission in Pr3+ doped fluorides.
Author(s): Garcia-Fuente, Amador; Vega, Andres
Source: Physical Chemistry Chemical Physics Volume: 19 Issue: 23 Pages: 15503-15511 Published: 2017
DOI: 10.1039/c7cp02786a

Title: Structural, Electronic, and Magnetic Properties of Iron Disulfide FenS20/+/- (n=1-6) Clusters.
Author(s): Tazibt, S.; Chilthaoui, A.; Bouarab, S.; et al.
Source: Journal of Physical Chemistry a Volume: 121 Issue: 19 Pages: 3768-3780 Published: MAY 18 2017
DOI: 10.1021/acs.jpca.7b00942

Title: Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters.
Author(s): Aguilera-del-Toro, R. H.; Aguilera-Granja, F.; Balbas, L. C.; et al.
Source: Physical Chemistry Chemical Physics Volume: 19 Issue: 4 Pages: 3366-3383 Published: 2017
DOI: 10.1039/c6cp06225c

Title: What will freestanding borophene nanoribbons look like? An analysis of their possible structures, magnetism and transport properties.
Author(s): Garcia-Fuente, A.; Carrete, J.; Vega, A.; et al.
Source: Physical Chemistry Chemical Physics Volume: 19 Issue: 2 Pages: 1054-1061 Published: 2017
DOI: 10.1039/c6cp07432d

Title: Hydrogen chemisorption on single vanadium doped aluminum clusters.
Author(s): Valbuel, J.; Fernández, E. M.; Ferrari, P.; Gewinner, S.; Schkölhopf, W.; Balbás, L. C.; Fielicke, A.; Janssens, E.
Source: Chem. Eur. J. Volume: 23 Pages: 15638-15643 Published: 2017
DOI: 10.1002/chem.201704361

Title: Nanoscale reactivity of ZnxMg20-x investigated by structural and electronic indicators.
Author(s): Lebon, A.; Aguado, A.; Vega, A.
Source: Corrosion Science Volume: 124 Pages: 35-45 Published: 2017
DOI: 10.1016/j.corsci.2017.04.022

Title: First principles determination of static, dynamic and electronic properties of liquid Ti near melting.
Authors: del Rio, B. G.; Rodriguez, O.; Gonzalez, L. E.; et al.
Source: COMPUTATIONAL MATERIALS SCIENCE Volume: ‏ 139 Pages: ‏ 243-251 Published: ‏ 2017
DOI: 10.1016/j.commatsci.2017.07.027

Title: Local order and dynamic properties of liquid Agx-Sn1-x alloys by ab initio molecular dynamics.
Authors: del Rio, B. G.; Calderin, L.; Gonzalez, L. E.; et al.
Source: JOURNAL OF NON-CRYSTALLINE SOLIDS Volume: ‏ 473 Pages: ‏ 179-187 Published: ‏ 2017
DOI: 10.1016/j.jnoncrysol.2017.08.008

Title: Longitudinal, transverse, and single-particle dynamics in liquid Zn: Ab initio study and theoretical analysis.
Authors: del Rio, B. G.; Gonzalez, L. E.
Source: PHYSICAL REVIEW B Volume: ‏ 95 Article Number: 224201 Published: ‏ 2017
DOI: 10.1103/PhysRevB.95.224201

Title: Ab initio study of several static and dynamic properties of bulk liquid Ni near melting.
Authors: del Rio, B. G.; Gonzalez, L. E.; Gonzalez, D. J.
Source: JOURNAL OF CHEMICAL PHYSICS Volume: ‏ 146 Article Number: 034501 Published: ‏ 2017
DOI: 10.1063/1.4973803

Title: New structural and electronic properties of (TiO2)10.
Author(s): Aguilera-Granja, F.; Vega, A.; Balbas, L. C.
Source: Journal of Chemical Physics Volume: 144 Issue: 23 Published: 2016
DOI: 10.1063/1.4954060

Title: Spin-polarized transport in hydrogen-passivated graphene and silicene nanoribbons with magnetic transition-metal substituents.
Author(s): Garcia-Fuente, A.; Gallego, L. J.; Vega, A.
Source: Physical Chemistry Chemical Physics Volume: 18 Issue: 32 Pages: 22606-22616 Published: 2016
DOI: 10.1039/c6cp02961b

Title: Nanoparticles: Neither solid nor liquid.
Author(s): Aguado, A
Source: Nature Materials Volume: 15 Issue: 9 Pages: 931--933 Published: 2016
DOI: 10.1038/nmat4702

Title: Multiple adsorption of molecular oxygen on small Au/Pd cationic clusters at finite temperature. A van der Waals density functional study.
Author(s): Fernández , E. M.; Balbás, L. C.
Source: THE JOURNAL OF CHEMICAL PHYSICS Volume: 144 Pages: 224308 Published: 2016
DOI: 10.1063/1.4953556

Title: An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface.
Authors: del Rio, Beatriz G.; Gonzalez, David J.; Gonzalez, Luis E.
Source: PHYSICS OF FLUIDS Volume: ‏ 28 Article Number: 107105 Published: ‏2016
DOI: 10.1063/1.4966656

Title: Structure and dynamics of high-pressure Na close to the melting line: An ab initio molecular dynamics study.
Authors: Marques, M.; Gonzalez, D. J.; Gonzalez, L. E.
Source: PHYSICAL REVIEW B Volume: ‏ 94 Article Number: 024204 Published: ‏ 2016
DOI: 10.1103/PhysRevB.94.024204

Title: Pressure-induced changes in structural and dynamic properties of liquid Fe close to the melting line. An ab initio study.
Authors: Marques, Miriam; Gonzalez, Luis E.; Gonzalez, David J.
Source: JOURNAL OF PHYSICS-CONDENSED MATTER Volume: ‏ 28 Article Number: 075101 Published: ‏ 2016
DOI: 10.1088/0953-8984/28/7/075101

Title: A new magnetic superatom: Cr@Zn17.
Author(s): Lebon, Alexandre; Aguado, Andres; Vega, Andres
Source: Physical Chemistry Chemical Physics Volume: 17 Issue: 42 Pages: 28033-28043 Published: 2015
DOI: 10.1039/c4cp03753g

Title: Insulating or Metallic: Coexistence of Different Electronic Phases in Zinc Clusters.
Author(s): Aguado, Andres; Vega, Andres; Lebon, Alexandre; et al.
Source: Angewandte Chemie-International Edition Volume: 54 Issue: 7 Pages: 2111-2115 Published: FEB 9 2015
DOI: 10.1002/anie.201409835

Title: Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains.
Author(s): Garcia-Fuente, A.; Gallego, L. J.; Vega, A.
Source: Journal of Physics-Condensed Matter Volume: 27 Issue: 13 Published: 2015
DOI: 10.1088/0953-8984/27/13/135301

Title: Structural, Magnetic, and Vibrational Properties of Stoichiometric Clusters of CrN.
Author(s): Aguilera-Granja, Faustino; Carrete, Jesus; Vega, Andres; et al.
Source: International Journal of Quantum Chemistry Volume: 115 Issue: 8 Pages: 523-528 Published: 2015
DOI: 10.1002/qua.24883

Title: Structural, Vibrational, and Magnetic Properties of FeCoOn0/+ (n=1-6) Bimetallic Oxide Clusters.
Author(s): Torres, M. B.; Aguado, A.; Aguilera-Granja, F.; et al.
Source: Journal of Physical Chemistry C Volume: 119 Issue: 20 Pages: 11200-11209 Published: 2015
DOI: 10.1021/jp5121349

Title: Ti-decorated zigzag graphene nanoribbons for hydrogen storage. A van der Waals-corrected density-functional study.
Author(s): Lebon, A.; Carrete, J.; Gallego, L. J.; et al.
Source: International Journal of Hydrogen Energy Volume: 40 Issue: 14 Pages: 4960-4968 Published: APR 20 2015
DOI: 10.1016/j.ijhydene.2014.12.134

Title: Zn17 Superatom Cage Doped with 3d Transition-Metal (TM) Impurities (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu).
Author(s): Lebon, Alexandre; Aguado, Andres; Vega, Andres
Source: Journal of Physical Chemistry C Volume: 119 Issue: 49 Pages: 27838-27847 Published: DEC 10 2015
DOI: 10.1021/acs.jpcc.5b08837

Title: Ab initio study of the structure and dynamics of bulk liquid Fe.
Authors: Marques, M.; Gonzalez, L. E.; Gonzalez, D. J.
Source: PHYSICAL REVIEW B Volume: ‏ 9 Article Number: 134203 Published: ‏ 2015
DOI: 10.1103/PhysRevB.92.134203

PUBLICACIONES ANTERIORES (2009-2014)

Title: Ligand field density functional theory for the prediction of future domestic lighting.
Author(s): Ramanantoanina, Harry; Urland, Werner; Garcia-Fuente, Amador; et al.
Source: Physical Chemistry Chemical Physics Volume: 16 Pages: 14625-14634 Published: 2014
DOI: 10.1039/c3cp55521f

Title: Mixtures of protic ionic liquids and molecular cosolvents: A molecular dynamics simulation.
Author(s): Docampo-Alvarez, B.; Gomez-Gonzalez, V.; Mendez-Morales, T.; et al.
Source: Journal of Chemical Physics Volume: 140 Published: 2014
DOI: 10.1063/1.4879660

Title: Molecular dynamics simulations of the structure of the grapheneionic liquid/alkali salt mixtures interface.
Author(s): Mendez-Morales, Trinidad; Carrete, Jesus; Perez-Rodriguez, Martin; et al.
Source: Physical Chemistry Chemical Physics Volume: 16 Issue: 26
Pages: 13271-13278 Published: 2014
DOI: 10.1039/c4cp00918e

Title: Orbital free ab initio simulations of liquid alkaline earth metals: from pseudopotential construction to structural and dynamic properties.
Author(s): del Rio, Beatriz G.; Gonzalez, Luis E.
Source: Journal of Physics-Condensed Matter Volume: 26 Issue: 46 Published: 2014
DOI: 10.1088/0953-8984/26/46/465102

Title: Solvation of Lithium Salts in Protic Ionic Liquids: A Molecular Dynamics Study.
Author(s): Mendez-Morales, Trinidad; Carrete, Jesus; Cabeza, Oscar; et al.
Source: Journal of Physical Chemistry B Volume: 118 Pages: 761-770 Published: 2014
DOI: 10.1021/jp410090f

Title: Spin-dependent electronic conduction along zigzag graphene nanoribbons bearing adsorbed Ni and Fe nanostructures.
Author(s): Garcia-Fuente, A.; Gallego, L. J.; Vega, A.
Source: Journal of Physics-Condensed Matter Volume: 26 Issue: 16 Published: 2014
DOI: 10.1088/0953-8984/26/16/165302

Title: Spin-orbit effects on the structural, homotop, and magnetic configurations of small pure and Fe-doped Pt clusters.
Author(s): Alvarado-Leyva, P. G.; Aguilera-Granja, F.; Garcia-Fuente, A.; et al.
Source: Journal of Nanoparticle Research Volume: 16 Issue: 2 Published: 2014
DOI: 10.1007/s11051-013-2222-0

Title: Structural and Electronic Properties of TMn (BN)(3)H-6 (m) Complexes with TM = Co (n, m=1-3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m=1-3).
Author(s): Aguilera-Granja, F.; Aguilera-del-Toro, R. H.; Vega, A.; et al.
Source: Journal of Physical Chemistry A Volume: 118 Issue: 16 Pages: 2976-2983 Published: 2014
DOI: 10.1021/jp500191v

Title: Structure, fragmentation patterns, and magnetic properties of small cobalt oxide clusters.
Author(s): Aguilera-del-Toro, R. H.; Aguilera-Granja, F.; Vega, A.; et al.
Source: Physical Chemistry Chemical Physics Volume: 16 Issue: 39 Pages: 21732-21741 Published: 2014
DOI: 10.1039/c4cp03370a

Title: Titanium embedded cage structure formation in AlnTi+ clusters and their interaction with Ar.
Author(s): Torres, M. B.; Vega, A.; Aguilera-Granja, F.; et al.
Source: Journal of Chemical Physics Volume: 140 Issue: 17 Published: 2014
DOI: 10.1063/1.4873436

Title: A new family of star-like icosahedral structures for small cobalt clusters.
Author(s): Aguilera-Granja, F.; Vega, Andres; Carlos Balbas, Luis
Source: Chemical Physics Volume: 415 Pages: 106-111 Published: 2013
DOI: 10.1016/j.chemphys.2012.12.037

Title: Ab initio molecular dynamics study of the free surface of liquid Hg.
Author(s): Calderin, L.; Gonzalez, L. E.; Gonzalez, D. J.
Source: Physical Review B Volume: 87 Issue: 1 Published: 2013
DOI: 10.1103/PhysRevB.87.014201

Title: Adsorption of H, H-2, and H2O inside and outside of (M@Si16F)(6) tubelike aggregates and wires (M = V, Ta). A first principles study.
Author(s): Cantera-Lopez, Homero; Fernandez, Eva M.; Carlos Balbas, Luis; et al.
Source: Materials Chemistry and Physics Volume: 139 Issue: 1 Pages: 247-255 Published: 2013
DOI: 10.1016/j.matchemphys.2013.01.031

Title: An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface.
Author(s): Calderin, L.; Gonzalez, L. E.; Gonzalez, D. J.
Source: Journal of Physics-Condensed Matter Volume: 25 Issue: 6 Published: 2013
DOI: 10.1088/0953-8984/25/6/065102

Title: Antiferromagnetic-like coupling in the cationic iron cluster of thirteen atoms.
Author(s): Alvarado-Leyva, P. G.; Aguilera-Granja, F.; Balbas, L. C.; et al.
Source: Physical Chemistry Chemical Physics Volume: 15 Issue: 34 Pages: 14458-14464 Published: 2013
DOI: 10.1039/c3cp51377g

Title: Density functional study of ternary FexCoy Ni-z (x plus y plus z=7) clusters.
Author(s): Guzman-Ramirez, Gregorio; Salvador, Pedro; Robles, Juvencio; et al.
Source: Theoretical Chemistry Accounts Volume: 132 Issue: 2 Published: 2013
DOI: 10.1007/s00214-012-1318-4

Title: Doping efficiency in n-type InP nanowires.
Author(s): Besteiro, L. V.; Tortajada, L.; Souto, J.; et al.
Source: Physical Review B Volume: 88 Published: 2013
DOI: 10.1103/PhysRevB.88.115310

Title: Electronic properties of pure and p-type doped hexagonal sheets and zigzag nanoribbons of InP.
Author(s): Longo, R. C.; Carrete, J.; Alemany, M. M. G.; et al.
Source: Journal of Physics-Condensed Matter Volume: 25 Published: 2013
DOI: 10.1088/0953-8984/25/8/085506

Title: Electronic Shell and Dynamical Coexistence Effects in the Melting of Aluminum Clusters: An Interpretation of the Calorimetric Experiments Through Computer Simulation.
Author(s): Aguado, Andres; Lopez, Jose M.
Source: Journal of Physical Chemistry Letters Volume: 4 Issue: 14 Pages: 2397-2403 Published: 2013
DOI: 10.1021/jz401218u

Title: MD Simulations of the Formation of Stable Clusters in Mixtures of Alkaline Salts and Imidazolium-Based Ionic Liquids.
Author(s): Méndez-Morales, Trinidad; Carrete, Jesús; Bouzón-Capelo, Silvia; et al.
Source: The Journal of Physical Chemistry B Volume: 117 Issue: 11 Pages: 3207-3220 Published: 2013
DOI: 10.1021/jp312669r

Title: Molecular hydrogen uptake by zigzag graphene nanoribbons doped with early 3d transition-metal atoms.
Author(s): Lebon, A.; Carrete, J.; Longo, R. C.; et al.
Source: International Journal of Hydrogen Energy Volume: 38 Issue: 21 Pages: 8872-8880 Published: 2013
DOI: 10.1016/j.ijhydene.2013.05.018

Title: Static structure, microscopic dynamics and electronic properties of the liquid Bi-Li alloy. An ab initio molecular dynamics study.
Author(s): Souto, J.; Alemany, M. M. G.; Gallego, L. J.; et al.
Source: Modelling and Simulation in Materials Science and Engineering Volume: 21 Issue: 7 Published: 2013
DOI: 10.1088/0965-0393/21/7/075006

Title: Structural and electronic properties of Ni26-pXp clusters (X = Pd, Pt): A density-functional-theoretic study
Author(s): Aguilera-Granja, F.; Gallego, L. J.
Source: Journal of Applied Physics Volume: 114 Published: 2013
DOI: 10.1063/1.4817501

Title: Theoretical study of AlnV+ clusters and their interaction with Ar.
Author(s): Maria Fernandez, Eva; Vega, Andres; Carlos Balbas, Luis
Source: Journal of Chemical Physics Volume: 139 Issue: 21 Published: 2013
DOI: 10.1063/1.4834595

Title: Al enhances the H-2 storage capacity of graphene at nanoribbon borders but not at central sites: A study using nonlocal van der Waals density functionals.
Author(s): Carrete, J.; Longo, R. C.; Gallego, L. J.; et al.
Source: Physical Review B Volume: 85 Issue: 12 Published: 2012
DOI: 10.1103/PhysRevB.85.125435

Title: Charge and spin transport properties of Mo2X2 (X = Fe,Co,Ni) molecular contacts.
Author(s): Garcia-Fuente, A.; Garcia-Suarez, V. M.; Ferrer, J.; et al.
Source: Physical Review B Volume: 85 Issue: 22 Published: 2012
DOI: 10.1103/PhysRevB.85.224433

Title: Electronic structure and transport properties of monatomic Fe chains in a vacuum and anchored to a graphene nanoribbon.
Author(s): Nguyen, N. B.; Garcia-Fuente, A.; Lebon, A.; et al.
Source: Journal of Physics-Condensed Matter Volume: 24 Issue: 45 Published: 2012
DOI: 10.1088/0953-8984/24/45/455304

Title: GGA/PBE study of the spin isomers of Fe-34,Fe-40, Co-23,Co-34, and Co12Cu Clusters with Selected Geometries.
Author(s): Aguilera-Granja, Faustino; Vega, Andres; Carlos Balbas, Luis Carlos
Source: Journal of the Mexican Chemical Society Volume: 56 Issue: 3 Pages: 331-337 Published: 2012

Title: Hydrogen Interaction in Pd-Pt Alloy Nanoparticles.
Author(s): Lebon, A.; Garcia-Fuente, A.; Vega, A.; et al.
Source: Journal of Physical Chemistry C Volume: 116 Issue: 1 Pages: 126-133 Published: 2012
DOI: 10.1021/jp207329q

Title: Investigation of the Local Structure of Mixtures of an Ionic Liquid with Polar Molecular Species through Molecular Dynamics: Cluster Formation and Angular Distributions.
Author(s): Carrete, Jesús; Méndez-Morales, Trinidad; Cabeza, Óscar; et al.
Source: The Journal of Physical Chemistry B Volume: 116 Issue: 20 Pages: 5941-5950 Published: 2012
DOI: 10.1021/jp301309s

Title: Magnetization reversal process at atomic scale in systems with itinerant electrons.
Author(s): Uzdin, V. M.; Vega, A.
Source: Journal of Physics-Condensed Matter Volume: 24 Issue: 17 Published: 2012
DOI: 10.1088/0953-8984/24/17/176002

Title: Neutral and charged gallium clusters: structures, physical properties and implications for the melting features.
Author(s): Nunez, Sara; Lopez, Jose M.; Aguado, Andres
Source: Nanoscale Volume: 4 Issue: 20 Pages: 6481-6492 Published: 2012
DOI: 10.1039/c2nr31222k

Title: Noncollinear Fe spin structure in (Sm-Co)/Fe exchange-spring bilayers: Layer-resolved Fe-57 Mossbauer spectroscopy and electronic structure calculations.
Author(s): Uzdin, V. M.; Vega, A.; Khrenov, A.; et al.
Source: Physical Review B Volume: 85 Issue: 2 Published: 2012
DOI: 10.1103/PhysRevB.85.024409

Title: Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals.
Author(s): Bhuiyan, G. M.; Gonzalez, L. E.; Gonzalez, D. J.
Source: Condensed Matter Physics Volume: 15 Issue: 3 Published: 2012
DOI: 10.5488/cmp.15.33604

Title: Structural, Electronic, and Magnetic Properties Of ConCum Nanoalloys (m plus n=12) from First Principles Calculations.
Author(s): Aguilera-Granja, F.; Torres, M. B.; Vega, A.; et al.
Source: Journal of Physical Chemistry A Volume: 116 Issue: 37 Pages: 9353-9360 Published: 2012
DOI: 10.1021/jp3017997

Title: Thermal Conductivity of Ionic Liquids: A Pseudolattice Approach.
Author(s): Carrete, J.; Mendez-Morales, T.; Garcia, M.; et al.
Source: Journal of Physical Chemistry C Volume: 116 Pages: 1265-1273 Published: 2012
DOI: 10.1021/jp208972t

Title: Ab initio study of 3d, 4d, and 5d transition metal adatoms and dimers adsorbed on hydrogen-passivated zigzag graphene nanoribbons.
Author(s): Longo, R. C.; Carrete, J.; Gallego, L. J.
Source: Physical Review B Volume: 83 Published: 2011
DOI: 10.1103/PhysRevB.83.235415

Title: Ab Initio Study of the Adsorption of NO on the Rh-6(+) Cluster.
Author(s): Torres, M. B.; Aguilera-Granja, F.; Balbas, L. C.; et al.
Source: Journal of Physical Chemistry A Volume: 115 Issue: 30 Pages: 8350-8360 Published: 2011
DOI: 10.1021/jp202511w

Title: An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method.
Author(s): Colakogullari, M.; Dalgic, S.; Gonzalez, L. E.; et al.
Source: European Physical Journal-Special Topics Volume: 196 Issue: 1 Pages: 45-52 Published: 2011
DOI: 10.1140/epjst/e2011-01417-0

Title: Density Functional Study of the Structures and Electronic Properties of Nitrogen-Doped Ni-n Clusters, n=1-10.
Author(s): Chikhaoui, A.; Haddab, K.; Bouarab, S.; et al.
Source: Journal of Physical Chemistry A Volume: 115 Issue: 48 Pages: 13997-14005 Published: 2011
DOI: 10.1021/jp207861p

Title: Dynamical Properties of Alcohol + 1-Hexyl-3-methylimidazolium Ionic Liquid Mixtures: A Computer Simulation Study.
Author(s): Méndez-Morales, Trinidad; Carrete, Jesús; García, Manuel; et al.
Source: The Journal of Physical Chemistry B Volume: 115 Issue: 51 Pages: 15313-15322 Published: 2011
DOI: 10.1021/jp209563b

Title: Expanded fluid mercury in the metal-nonmetal transition range. An ab-initio MD study.
Author(s): Calderin, L.; Gonzalez, L. E.; Gonzalez, D. J.
Source: European Physical Journal-Special Topics Volume: 196 Issue: 1 Pages: 27-34 Published: 2011
DOI: 10.1140/epjst/e2011-01415-2

Title: First Principles Study of CO Adsorption-CO2 Desorption Mechanisms on Oxidized Doped-Gold. Cationic Clusters MAunOm+(M = Ti, Fe; n=1, 4-7; m=1-2)
Author(s): Fernandez, Eva M.; Torres, Maria B.; Balbas, Luis C.
Source: International Journal of Quantum Chemistry Volume: 111 Issue: 2 Pages: 510-519 Published: 2011
DOI: 10.1002/qua.22667

Title: First-principles calculations of structural and electronic properties of Ta-doped Si clusters, wires, and bulk systems.
Author(s): Cantera-Lopez, H.; Balbas, L. C.; Borstel, G.
Source: Physical Review B Volume: 83 Issue: 7 Published: 2011
DOI: 10.1103/PhysRevB.83.075434

Title: GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties.
Author(s): Fernandez, Eva M.; Balbas, Luis C.
Source: Physical Chemistry Chemical Physics Volume: 13 Issue: 46 Pages: 20863-20870 Published: 2011
DOI: 10.1039/c1cp22455g

Title: Hydrogen insertion in Pd core/Pt shell cubo-octahedral nanoparticles.
Author(s): Lebon, A.; Garcia-Fuente, A.; Vega, A.; et al.
Source: Physical Review B Volume: 83 Issue: 12 Published: 2011
DOI: 10.1103/PhysRevB.83.125427

Title: Identifying structural and energetic trends in isovalent core-shell nanoalloys as a function of composition and size mismatch.
Author(s): Aguado, Andres; Lopez, Jose M.
Source: Journal of Chemical Physics Volume: 135 Issue: 13 Published: 2011
DOI: 10.1063/1.3645105

Title: Interfacial effects on the magnetic profiles and interlayer exchange coupling of Co/CoSi multilayers.
Author(s): Ziane, A.; Bouarab, S.; Demangeat, C.; et al.
Source: Thin Solid Films Volume: 520 Issue: 1 Pages: 302-306 Published: 2011
DOI: 10.1016/j.tsf.2011.06.035

Title: Magnetic Cooperative Effects in Small Ni-Ru Clusters.
Author(s): Aguilera-Granja, F.; Longo, R. C.; Gallego, L. J.; et al.
Source: Journal of Physical Chemistry A Volume: 115 Issue: 47 Pages: 13950-13955 Published: 2011
DOI: 10.1021/jp208802e

Title: Magnetism of substitutional Fe impurities in graphene nanoribbons.
Author(s): Longo, R. C.; Carrete, J.; Gallego, L. J.
Source: Journal of Chemical Physics Volume: 134 Published: 2011
DOI: 10.1063/1.3520149

Title: Melting and Freezing of Metal Clusters.
Author(s): Aguado, Andres; Jarrold, Martin F.
Source: Annual Review of Physical Chemistry, Vol 62 Volume: 62 Pages: 151-172 Published: 2011
DOI: 10.1146/annurev-physchem-032210-103454

Title: Molecular Dynamics Simulation of the Structure and Dynamics of Water Alkyl methylimidazolium Ionic Liquid Mixtures.
Author(s): Méndez-Morales, Trinidad; Carrete, Jesús; Cabeza, Óscar; et al.
Source: The Journal of Physical Chemistry B Volume: 115 Issue: 21 Pages: 6995-7008 Published: 2011
DOI: 10.1021/jp202692g

Title: Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Imidazolium-Based Ionic Liquid Mixtures.
Author(s): Mendez-Morales, T.; Carrete, J.; Cabeza, O.; et al.
Source: Journal of Physical Chemistry B Volume: 115 Pages: 11170-11182 Published: 2011
DOI: 10.1021/jp206341z

Title: Multidimensional nanoscale materials from fused quantum dots.
Author(s): Tortajada, L.; Besteiro, L. V.; Tiago, M. L.; et al.
Source: Physical Review B Volume: 84 Published: 2011
DOI: 10.1103/PhysRevB.84.205326

Title: Orbital free ab initio simulation of surface freezing in a dilute Ga-Tl alloy.
Author(s): Gonzalez, L. E.; Gonzalez, D. J.
Source: European Physical Journal-Special Topics Volume: 196 Issue: 1 Pages: 15-26 Published: 2011
DOI: 10.1140/epjst/e2011-01414-3

Title: Prediction of phonon thermal transport in thin GaAs, InAs and InP nanowires by molecular dynamics simulations: influence of the interatomic potential.
Author(s): Carrete, J.; Longo, R. C.; Gallego, L. J.
Source: Nanotechnology Volume: 22 Published: 2011
DOI: 10.1088/0957-4484/22/18/185704

Title: Proximity effects on the spin density waves in X/Cr(001) multilayers (X = Sn, V, and Mn).
Author(s): Amitouche, F.; Bouarab, S.; Tazibt, S.; et al.
Source: Thin Solid Films Volume: 519 Issue: 6 Pages: 2037-2042 Published: 2011
DOI: 10.1016/j.tsf.2010.10.018

Title: Stability, structural, and magnetic phase diagrams of ternary ferromagnetic 3d-transition-metal clusters with five and six atoms.
Author(s): Guzman-Ramirez, G.; Robles, J.; Vega, A.; et al.
Source: Journal of Chemical Physics Volume: 134 Issue: 5 Published: 2011
DOI: 10.1063/1.3533954

Title: Static structure, microscopic dynamics and electronic properties of the liquid Bi-Pb alloy. An ab initio molecular dynamics study.
Author(s): Souto, J.; Alemany, M. M. G.; Gallego, L. J.; et al.
Source: Journal of Nuclear Materials Volume: 411 Issue: 1-3 Pages: 163-170 Published: 2011
DOI: 10.1016/j.jnucmat.2011.01.112

Title: Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study.
Author(s): Calderin, L.; Gonzalez, L. E.; Gonzalez, D. J.
Source: Journal of Physics-Condensed Matter Volume: 23 Issue: 37 Published: 2011
DOI: 10.1088/0953-8984/23/37/375105

Title: Stepwise Melting in Na-41(+): A First-Principles Critical Analysis of Available Experimental Results.
Author(s): Aguado, Andres
Source: Journal of Physical Chemistry C Volume: 115 Issue: 27 Pages: 13180-13186 Published: 2011
DOI: 10.1021/jp2020484

Title: Structural and zero-point vibrational effects on the electric dipole moments and static dipole polarizabilities of sodium clusters.
Author(s): Aguado, Andres; Vega, Andres; Balbas, Luis C.
Source: Physical Review B Volume: 84 Issue: 16 Published: 2011
DOI: 10.1103/PhysRevB.84.165450

Title: Structure and electronic properties of molybdenum monatomic wires encapsulated in carbon nanotubes.
Author(s): Garcia-Fuente, A.; Garcia-Suarez, V. M.; Ferrer, J.; et al.
Source: Journal of Physics-Condensed Matter Volume: 23 Issue: 26 Published: 2011
DOI: 10.1088/0953-8984/23/26/265302

Title: Study of the Structural and Electronic Properties of Ti@Si-16(n), Sc@Si16K (n), and V@Si16F (n) (n <= 9) Aggregates from First Principles.
Author(s): Torres, M. B.; Fernandez, E. M.; Balbas, L. C.
Source: Journal of Physical Chemistry C Volume: 115 Issue: 2 Pages: 335-350 Published: 2011
DOI: 10.1021/jp1066742

Title: Surface roughness and thermal conductivity of semiconductor nanowires: Going below the Casimir limit.
Author(s): Carrete, J.; Gallego, L. J.; Varela, L. M.; et al.
Source: Physical Review B Volume: 84 Issue: 7 Pages: 075403 Published: 2011
DOI: 10.1103/PhysRevB.84.075403

Title: Theoretical Study of the Structural and Electronic Properties of Aggregates, Wires, and Bulk Phases Formed from M@Si-16 Superatoms (M = Sc-, Ti, V+).
Author(s): Torres, M. B.; Fernandez, E. M.; Balbas, L. C.
Source: International Journal of Quantum Chemistry Volume: 111 Issue: 2 Pages: 444-462 Published: 2011
DOI: 10.1002/qua.22750

Title: Transverse excitations in liquid Ga.
Author(s): Hosokawa, S.; Inui, M.; Kajihara, Y.; et al.
Source: European Physical Journal-Special Topics Volume: 196 Issue: 1 Pages: 85-93 Published: 2011
DOI: 10.1140/epjst/e2011-01420-5

Title: Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid Bi near melting using real-space pseudopotentials.
Author(s): Souto, J.; Alemany, M. M. G.; Gallego, L. J.; et al.
Source: Physical Review B Volume: 81 Issue: 13 Published: 2010
DOI: 10.1103/PhysRevB.81.134201

Title: Ab initio study of hydrogen insertion in ultrathin transition metal doped V films: Structural and electronic properties.
Author(s): Lebon, A.; Vega, A.; Mokrani, A.
Source: Physical Review B Volume: 81 Issue: 9 Published: 2010
DOI: 10.1103/PhysRevB.81.094110

Title: Activation of Dinitrogen by Solid and Liquid Aluminum Nanoclusters: A Combined Experimental and Theoretical Study.
Author(s): Cao, Baopeng; Starace, Anne K.; Judd, Oscar H.; et al.
Source: Journal of the American Chemical Society Volume: 132 Issue: 37 Pages: 12906-12918 Published: 2010
DOI: 10.1021/ja103356r

Title: Impact of dimerization and stretching on the transport properties of molybdenum atomic wires.
Author(s): Garcia-Fuente, A.; Vega, A.; Garcia-Suarez, V. M.; et al.
Source: Nanotechnology Volume: 21 Issue: 9 Published: 2010
DOI: 10.1088/0957-4484/21/9/095205

Title: Investigation of fivefold symmetry at the liquid Pb/Si(001) interface: An ab initio molecular dynamics study.
Author(s): Souto, J.; Alemany, M. M. G.; Longo, R. C.; et al.
Source: Physical Review B Volume: 82 Issue: 13 Published: 2010
DOI: 10.1103/PhysRevB.82.134118

Title: n-type doping via avoiding the stabilization of DX centers in InP quantum dots.
Author(s): Besteiro, L. V.; Tortajada, L.; Tiago, M. L.; et al.
Source: Physical Review B Volume: 81 Published: 2010
DOI: 10.1103/PhysRevB.81.121307

Title: Photoelectron spectroscopy of cold aluminum cluster anions: Comparison with density functional theory results.
Author(s): Ma, Lei; von Issendorff, Bernd; Aguado, Andres
Source: Journal of Chemical Physics Volume: 132 Issue: 10 Published: 2010
DOI: 10.1063/1.3352445

Title: Pseudolattice theory of charge transport in ionic solutions: Corresponding states law for the electric conductivity.
Author(s): Varela, L. M.; Carrete, J.; GarcÃa, M.; et al.
Source: Fluid Phase Equilibria Volume: 298 Issue: 2 Pages: 280-286 Published: 2010
DOI: 10.1016/j.fluid.2010.08.013

Title: Response of magnetically frustrated nanostructures to external magnetic fields: Stepped Cr/Fe interfaces.
Author(s): Tan, H.; Martinez, E.; Borstel, G.; et al.
Source: Physical Review B Volume: 81 Issue: 17 Published: 2010
DOI: 10.1103/PhysRevB.81.174426

Title: Structural and magnetic properties of X12Y (X, Y=Fe, Co, Ni, Ru, Rh, Pd, and Pt) nanoalloys.
Author(s): Aguilera-Granja, F.; Longo, R. C.; Gallego, L. J.; et al.
Source: Journal of Chemical Physics Volume: 132 Issue: 18 Published: 2010
DOI: 10.1063/1.3427292

Title: Structural, magnetic, and electronic properties of Ni-n and Fe-n nanostructures (n=1-4) adsorbed on zigzag graphene nanoribbons.
Author(s): Longo, R. C.; Carrete, J.; Ferrer, J.; et al.
Source: Physical Review B Volume: 81 Published: 2010
DOI: 10.1103/PhysRevB.81.115418

Title: Structure determination in 55-atom Li-Na and Na-K nanoalloys.
Author(s): Aguado, Andres; Lopez, Jose M.
Source: Journal of Chemical Physics Volume: 133 Issue: 9 Published: 2010
DOI: 10.1063/1.3479396

Title: Trends in the formation of aggregates and crystals from M@Si-16 clusters: a study from first principle calculations.
Author(s): Lopez Laurrabaquio, Guadalupe; Begona Torres, M.; Fernandez, Eva M.; et al.
Source: Journal of Mathematical Chemistry Volume: 48 Issue: 1 Pages: 109-117 Published: 2010
DOI: 10.1007/s10910-009-9637-y

Title: A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped InxPx clusters.
Author(s): Longo, R. C.; Carrete, J.; Aguilera-Granja, F.; et al.
Source: Journal of Chemical Physics Volume: 131 Issue: 7 Published: 2009
DOI: 10.1063/1.3206844

Title: A density-functional study of the vertical ionization potentials of the cluster Mn-13.
Author(s): Longo, R. C.; Carrete, J.; Gallego, L. J.
Source: Journal of Chemical Physics Volume: 131 Published: 2009
DOI: 10.1063/1.3190494

Title: Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature.
Author(s): Calderin, L.; Gonzalez, L. E.; Gonzalez, D. J.
Source: Journal of Chemical Physics Volume: 130 Issue: 19 Published: 2009
DOI: 10.1063/1.3137582

Title: Atomic layering and related postmelting effects in small liquid metal clusters.
Author(s): Nunez, Sara; Lopez, Jose M.; Aguado, Andres
Source: Physical Review B Volume: 79 Issue: 16 Published: 2009
DOI: 10.1103/PhysRevB.79.165429

Title: Computer simulation calculations of the free liquid surface of mercury.
Author(s): Bomont, J. M.; Bretonnet, J. L.; Gonzalez, D. J.; et al.
Source: Physical Review B Volume: 79 Issue: 14 Published: 2009
DOI: 10.1103/PhysRevB.79.144202

Title: Density functional theory based screening of ternary alkalitransition metal borohydrides: A computational material design project.
Author(s): Hummelshoj, J. S.; Landis, D. D.; Voss, J.; et al.
Source: Journal of Chemical Physics Volume: 131 Published: 2009
DOI: 10.1063/1.3148892

Title: Electronic effects on melting: Comparison of aluminum cluster anions and cations.
Author(s): Starace, Anne K.; Neal, Colleen M.; Cao, Baopeng; et al.
Source: Journal of Chemical Physics Volume: 131 Issue: 4 Published: 2009
DOI: 10.1063/1.3157263

Title: First-principles study of the layering at the free liquid Sn surface.
Author(s): Calderin, L.; Gonzalez, L. E.; Gonzalez, D. J.
Source: Physical Review B Volume: 80 Issue: 11 Published: 2009
DOI: 10.1103/PhysRevB.80.115403

Title: Mo4-xFex nanoalloy: Structural transition and electronic structure of interest in spintronics.
Author(s): Garcia-Fuente, A.; Vega, A.; Aguilera-Granja, F.; et al.
Source: Physical Review B Volume: 79 Issue: 18 Published: 2009
DOI: 10.1103/PhysRevB.79.184403

Title: Molecular-dynamics prediction of the thermal conductivity of thin InP nanowires: Similarities to Si.
Author(s): Carrete, J.; Longo, R. C.; Varela, L. M.; et al.
Source: Physical Review B Volume: 80 Issue: 15 Pages: 155408 Published: 2009
DOI: 10.1103/PhysRevB.80.155408

Title: Premelting and Postmelting in Clusters.
Author(s): Hock, Christian; Bartels, Christof; Strassburg, Samuel; et al.
Source: Physical Review Letters Volume: 102 Issue: 4 Published: 2009
DOI: 10.1103/PhysRevLett.102.043401

Title: Response of Mn overlayers on Fe to external magnetic fields: Electronic structure calculations.
Author(s): Tan, H.; Martinez, E.; Vega, A.; et al.
Source: Surface Science Volume: 603 Issue: 16 Pages: 2537-2543 Published: 2009
DOI: 10.1016/j.susc.2009.05.035

Title: Stability, magnetic behavior, and chemical order of (CoxFe1-x)(N) (N=5,13) nanoalloys.
Author(s): Aguilera-Granja, F.; Vega, A.
Source: Physical Review B Volume: 79 Issue: 14 Published: 2009
DOI: 10.1103/PhysRevB.79.144423

Title: Structural and dynamical properties of liquid Mg. An orbital-free molecular dynamics study.
Author(s): Sengul, S.; Gonzalez, D. J.; Gonzalez, L. E.
Source: Journal of Physics-Condensed Matter Volume: 21 Issue: 11 Published: 2009
DOI: 10.1088/0953-8984/21/11/115106

Title: Structural and electronic properties of oxidized sodiumclusters: A combined photoelectron and density functional study.
Author(s): Majer, Kiran; Lei, Ma; Hock, Christian; et al.
Source: Journal of Chemical Physics Volume: 131 Issue: 20 Published: 2009
DOI: 10.1063/1.3267056

Title: Structure and motion at the liquid-vapor interface of some interalkali binary alloys: An orbital-free ab initio study.
Author(s): Gonzalez, David J.; Gonzalez, Luis E.
Source: Journal of Chemical Physics Volume: 130 Issue: 11 Published: 2009
DOI: 10.1063/1.3089228

Title: Structures and stabilities of Al-n(+), Al-n, and Al-n(-) (n=13-34) clusters.
Author(s): Aguado, Andres; Lopez, Jose M.
Source: Journal of Chemical Physics Volume: 130 Issue: 6 Published: 2009
DOI: 10.1063/1.3075834

Title: Study of the Structural and Electronic Properties of Rh-N and Ru-N Clusters (N < 20) within the Density Functional Theory.
Author(s): Aguilera-Granja, F.; Balbas, L. C.; Vega, A.
Source: Journal of Physical Chemistry A Volume: 113 Issue: 48 Pages: 13483-13491 Published: 2009
DOI: 10.1021/jp905188t

Title: Tailoring the spin density waves in Fe/Cr multilayers by selective inclusion of Sn, V and Mn.
Author(s): Amitouche, F.; Issolah, A.; Bouarab, S.; et al.
Source: Surface Science Volume: 603 Issue: 1 Pages: 117-124 Published: 2009
DOI: 10.1016/j.susc.2008.10.038

Title: Theoretical study of the coadsorption of CO and O(2) on doped cationic gold clusters MAu(n)(+) (M = Ti, Fe, Au; n=1, 6, 7).
Author(s): Fernandez, E. M.; Torres, M. B.; Balbas, L. C.
Source: European Physical Journal D Volume: 52 Issue: 1-3 Pages: 135-138 Published: 2009
DOI: 10.1140/epjd/e2009-00010-4

Title: Transverse Acoustic Excitations in Liquid Ga.
Author(s): Hosokawa, S.; Inui, M.; Kajihara, Y.; et al.
Source: Physical Review Letters Volume: 102 Issue: 10 Published: 2009
DOI: 10.1103/PhysRevLett.102.105502