Found 25 results
Filters: Author is Marques, M [Clear All Filters]
“Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires”, Journal of Materials Research, vol. 28. 2013.
, “Crystal structure of cold compressed graphite”, Phys. Rev. Lett., vol. 108, 065501. 2012.
, “High-pressure structures of disilane and their superconducting properties”, Phys. Rev. Lett., vol. 108, 117004, 2012.
, “Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications”, Phys. Rev. B (Rapid Comm.), vol. 86, 121204. 2012.
, “Novel Structural Motifs in Low Energy Phases of LiAlH4”, Phys. Rev. Lett., vol. 108, 205505. 2012.
, “p-doping in expanded phase of ZnO: An ab initio study”, Phys. Rev. Lett., vol. 108, 115903. 2012.
, “Raman activity of sp3 carbon allotropes under pressure: A density functional theory study”, Phys. Rev. B, vol. 85, 155428. 2012.
, “Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation”, Phys. Rev. B, vol. 86, 125203. 2012.
, “Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods”, Appl. Phys. Lett., vol. 98, 241915. 2011.
, “Density-based mixing parameter for hybrid functionals”, Phys. Rev. B, vol. 83. American Physical Society, p. 035119, 2011.
, “Enhancing the superconducting transition temperature of BaSi2 by structural tuning”, Phys. Rev. Lett., vol. 106, 087002. 2011.
, “Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations”, Phys. Chem. Chem. Phys., vol. 13, 15055. 2011.
, “Superconductivity in Layered Binary Silicides: A density functional theory study”, Phys. Rev. B, vol. 84, 184503. 2011.
, “Band structures of delafossite transparent conductive oxides from a self-consistent GW approach”, Phys. Rev. B, vol. 82, 085115. 2010.
, “Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides”, Phys. Rev. Lett., vol. 104, 136401. 2010.
, “Excitonic effects in the optical properties of CdSe nanowires”, Appl. Phys. Lett., vol. 96, 123106. 2010.
, “Alloying effects on the optical properties of Ge1−xSix nanocrystals from time-dependent density functional theory and comparison with effective-medium theory”, Phys. Rev. B, vol. 79, 155440. 2009.
, “The challenge of predicting optical properties of biomolecules: what can we learn from time-dependent density-functional theory?”, Comptes Rendus de Physique, vol. 10. pp. 469-490, 2009.
, “Optical and magnetic properties of boron fullerenes”, Phys. Chem. Chem. Phys, vol. 11, Page 4523. 2009.
, “Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces”, PHYSICAL REVIEW B, vol. 78, 035333. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2008.
, “Specification of an extensible and portable file format for electronic structure and crystallographic data”, Computational Materials Science, vol. 43. 2008.
, “Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons”, JOURNAL OF CHEMICAL PHYSICS, vol. 127. AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, 2007.
, “Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations”, PHYSICAL REVIEW B, vol. 75. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2007.
, “Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities”, JOURNAL OF CHEMICAL PHYSICS, vol. 126. AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, 2007.
, “The planar-to-tubular structural transition in boron clusters from optical absorption”, JOURNAL OF CHEMICAL PHYSICS, vol. 123. AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, 2005.
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