Found 24 results
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2012
M. Amsler, Flores-Livas, J. A., Lehtovaara, L., Balima, F., Ghasemi, S. A., Machon, D., Pailhes, S., Willand, A., Caliste, D., Botti, S., Miguel, S. A., Goedecker, S., and Marques, M., Crystal structure of cold compressed graphite, Phys. Rev. Lett., vol. 108, 065501. 2012.
J. A. Flores-Livas, Amsler, M., Lenosky, T. J., Lehtovaara, L., Botti, S., Marques, M., and Goedecker, S., High-pressure structures of disilane and their superconducting properties, Phys. Rev. Lett., vol. 108, 117004, 2012.
S. Botti, Flores-Livas, J. A., Amsler, M., Goedecker, S., and Marques, M., Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications, Phys. Rev. B (Rapid Comm.), vol. 86, 121204. 2012.
M. Amsler, Flores-Livas, J. A., Huan, T. D., Botti, S., Marques, M., and Goedecker, S., Novel Structural Motifs in Low Energy Phases of LiAlH4, Phys. Rev. Lett., vol. 108, 205505. 2012.
D. Hapiuk, Marques, M., Melinon, P., Flores-Livas, J. A., Botti, S., and Masenelli, B., p-doping in expanded phase of ZnO: An ab initio study, Phys. Rev. Lett., vol. 108, 115903. 2012.
J. A. Flores-Livas, Lehtovaara, L., Amsler, M., Goedecker, S., Pailhes, S., Botti, S., Miguel, S. A., and Marques, M., Raman activity of sp3 carbon allotropes under pressure: A density functional theory study, Phys. Rev. B, vol. 85, 155428. 2012.
D. Kammerlander, Botti, S., Marques, M., Marini, A., and Attaccalite, C., Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation, Phys. Rev. B, vol. 86, 125203. 2012.
2007
M. Marques, Castro, A., Malloci, G., Mulas, G., and Botti, S., 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.
S. Botti and Marques, M., 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.
X. Andrade, Botti, S., Marques, M., and Rubio, A., 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.
2005
M. Marques and Botti, S., 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.