\documentclass{article} \usepackage[utf8]{inputenc} \usepackage{fullpage} \begin{document} \begin{itemize} \section*{Books} \subsection*{Chapters of Books} \item[1] ``Response Functions in TDDFT: Concepts and Implementation'', D. A. Strubbe, L. Lehtovaara, A. Rubio, M.\,A.\,L. Marques and S. G. Louie, in "Fundamentals of Time-Dependent Functional Theory", edited by M.\,A.\,L. Marques, N. Maitra, F. Nogueira, E.\,K.\,U. Gross, and A. Rubio, chapter 7 (Springer-Verlag, Berlin), 139-166 (2012). \item[2] ``Time-dependent electron localisation function: A tool to visualise and analyse ultrafast processes'', A. Castro, T. Burnus, M.\,A.\,L. Marques, and E.\,K.\,U. Gross, in "Analysis and Control of Ultrafast Photoinduced Reactions", ed. by O. Kühn, L. Wöste, Springer Series in Chemical Physics Vol. 87, Springer, Heidelberg, 555-576 (2007). \item[3] ``Propagators for the time-dependent Kohn-Sham equations'', Alberto Castro and M.\,A.\,L. Marques, in \textit{Time-dependent density functional theory}, ed. by M.\,A.\,L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.\,K.\,U. Gross, Lecture Notes in Physics, Vol. 706, Springer, Berlin, 197-210 (2006). \item[4] ``Time versus frequency space techniques'', M.\,A.\,L. Marques and Angel Rubio, in \textit{Time-dependent density functional theory}, ed. by M.\,A.\,L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.\,K.\,U. Gross, Lecture Notes in Physics, Vol. 706, Springer, Berlin, 227-243 (2006). \item[5] ``Biochromophores'', X. Lopez and M.\,A.\,L. Marques, in \textit{Time-dependent density functional theory}, ed. by M.\,A.\,L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.\,K.\,U. Gross, Lecture Notes in Physics, Vol. 706, Springer, Berlin, 323-336 (2006). \item[6] ``Density-Functional Theory'', S. Kurth, M.\,A.\,L. Marques, and E.\,K.\,U. Gross, in \textit{Encyclopedia of Condensed Matter Physics}, ed. by F. Bassani, J. Liedl, and P. Wyder (Elsevier), 395-402 (2005). \item[7] ``A Tutorial on Density Functional Theory'', F. Nogueira, A. Castro, and M.\,A.\,L. Marques, in \textit{A Primer in Density-Functional Theory}, C. Fiolhais, F. Nogueira, and M.\,A.\,L. Marques (ed.), Lecture Notes in Physics, Vol. 620, Springer, Berlin, 218-256 (2003). \item[8] ``Time-Dependent Density Functional Theory'', M.\,A.\,L. Marques and E.\,K.\,U. Gross, in \textit{A Primer in Density-Functional Theory}, C. Fiolhais, F. Nogueira, and M.\,A.\,L. Marques (ed.), Lecture Notes in Physics, Vol. 620, Springer, Berlin., 144-184 (2003). \subsection*{Edited} \item[9] ``Special issue in honor of Eberhard K.\,U. Gross for his 65th birthday'', M.\,A.\,L. Marques, F. Nogueira, A. Rubio, and C.\,A. Ullrich (Eds.), Eur. Phys. J. B \textbf{91}, 297 (2018). \item[10] ``Fundamentals of Time-Dependent Density Functional Theory'', M.\,A.\,L. Marques, N.\,T. Maitra, F.\,M.\,S. Nogueira, E.\,K.\,U. Gross, A. Rubio (Eds.), Lecture Notes in Physics, Vol. 837 (Springer, Berlin) (2012). \item[11] ``Time-dependent density-functional theory'', M.\,A.\,L. Marques and A. Rubio (guest editors), Phys. Chem. Chem. Phys. \textbf{11}, 4421-4688 (2009). \item[12] ``Time-Dependent Density Functional Theory'', M.\,A.\,L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.\,K.\,U. Gross (Eds.), Lecture Notes in Physics, Vol. 706 (Springer, Berlin) (2006). \item[13] ``A Primer in Density-Functional Theory'', C. Fiolhais, F. Nogueira, and M.\,A.\,L. Marques (Eds.), Lecture Notes in Physics, Vol. 620 (Springer, Berlin) (2003). \subsection*{Translated} \item[14] ``A Teoria de Tudo - A origem e o destino do universo'', Stephen W. Hawking, translated into Portuguese by M.\,A.\,L. Marques (Gradiva, Lisboa) (2010). \item[15] ``Um Universo Diferente'', Robert Laughlin, translated into Portuguese by M.\,A.\,L. Marques (Gradiva, Lisboa) (2008). \item[16] ``O (Mau) Comportamento dos Mercados'', Benoit Mandelbrot, translated into Portuguese by M.\,A.\,L. Marques (Gradiva, Lisboa) (2006). \section*{Papers} \subsection*{International Journals} \item[17] ``Roadmap on Machine Learning in Electronic Structure'', H. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.\,A.\,L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. Bartok, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.\,T. Schütt, J. Westermayr, M. Gastegger, R. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, and L.\,M. Ghiringhelli, accepted for publication in Electron. Struct. (2022). \item[18] ``A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals'', J. Schmidt, H.-C. Wang, T.\,F.\,T. Cerqueira, S. Botti, and M.\,A.\,L. Marques, Sci. Data \textbf{9}, 64 (2022). \item[19] ``Machine-learning correction to density-functional crystal structure optimization'', R. Hussein, J. Schmidt, T. Barros, M.\,A.\,L. Marques, and Silvana Botti, accepted for publication in MRS Bull. (2022). \item[20] ``Atomically thin Pythagorean tilings in two-dimensions'', A.\,W. Huran, H.-C. Wang, A. San-Miguel, and M.\,A.\,L. Marques, J. Phys. Chem. Lett. \textbf{12}, 4972-4979 (2021). \item[21] ``Two-dimensional binary metal-oxide quasicrystal approximants'', A.\,W. Huran, H.-C. Wang, and M.\,A.\,L. Marques, 2D Mater. \textbf{8}, 045002 (2021). \item[22] ``Superior carbon nanotube stability by molecular filling: a single-chirality study at extreme pressures. Carbon'', C. Bousige, A. Stolz, S.\,D. Silva-Santos, J. Shi, W. Cui, C. Nie, M.\,A.\,L. Marques, E. Flahaut, M. Monthioux, A. San-Miguel, Carbon \textbf{183}, 884-892 (2021). \item[23] ``First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride'', C. Jara, T. Rauch, S. Botti, M.\,A.\,L. Marques, A. Norambuena, R. Coto, J.\,R. Maze, F. Munoz, J. Phys. Chem. A \textbf{125}, 1325-1335 (2021). \item[24] ``Band gap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals'', F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M.\,A.\,L. Marques, A. Patra, S. Jana, and P. Samal, J. Chem. Phys. \textbf{155}, 104103 (2021). \item[25] ``A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites'', H.-C. Wang, J. Schmidt, S. Botti, and M.\,A.\,L. Marques, J. Mater. Chem. A \textbf{9}, 8501-8513 (2021). \item[26] ``Finding new crystalline compounds using chemical similarity'', H.-C. Wang, S. Botti, and M.\,A.\,L. Marques, NPJ Comput. Mater. \textbf{7}, 12 (2021). \item[27] ``Machine learning the derivative discontinuity of density-functional theory'', J. Gedeon, J. Schmidt, M.\,J.\,P. Hodgson, J. Wetherell, C.\,L. Benavides-Riveros, and M.\,A.\,L. Marques, Mach. Learn.: Sci. Technol. \textbf{3}, 015011 (2021). \item[28] ``Structure, Magnetism, and Thermal Stability of La$_\textrm{2}$NiO$_\textrm{2.5}$F$_\textrm{3}$: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group \textit{P42/nnm}'', J. Jacobs, M.\,A.\,L. Marques, H.-C. Wang, E. Dieterich, and S.\,G. Ebbinghaus, Inorg. Chem. \textbf{60}, 13646-13657 (2021). \item[29] ``Crystal-graph attention networks for the prediction of stable materials'', J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, M.\,A.\,L. Marques, Sci. Adv. \textbf{7}, eabi7948 (2021). \item[30] ``Iodine molecule modifications with high pressure'', J. Shi, S. Botti, M.\,A.\,L. Marques, T. Shinmei, T. Irifune, E. Fonda, A.-M. Flank, P. Lagarde, O. Mathon, V. Pischedda, A. Polian, J.-P. Itié, A. San-Miguel, Phys. Chem. Chem. Phys. \textbf{23}, 3321-3326 (2021). \item[31] ``Superconducting hydrogen tubes in hafnium hydrides at high pressure'', K. Gao, W. Cui, J. Chen, Q. Wang, J. Hao, J. Shi S. Botti, M.\,A.\,L. Marques, and Y. Li, Phys. Rev. B \textbf{104}, 214511 (2021). \item[32] ``Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction'', L. Sun, M.\,A.\,L. Marques, and S. Botti, Nat. Comm. \textbf{12}, 811 (2021). \item[33] ``Point defects in hexagonal silicon'', L. Sun, M.\,R.\,G. Marques, M.\,A.\,L. Marques, and S. Botti, Phys. Rev. Mater. \textbf{5}, 064605 (2021). \item[34] ``Authorship and co-citation cultural nature in Density Functional Theory'', M. Dumaz, M.\,A.\,L. Marques, and A.\,H. Romero, Scientometrics \textbf{126}, 6681-6695 (2021). \item[35] ``Bishop hat silicene: a planar square silicon bilayer decorated with adatoms'', P. Borlido, M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{23}, 16942-16947 (2021). \item[36] ``A Global-optimization Study of the Phase Diagram of Free-standing Hydrogenated Two-dimensional Silicon'', P. Borlido, M.\,A.\,L. Marques, and S. Botti, J. Phys. Chem. C \textbf{125}, 6298-6305 (2021). \item[37] ``Meta-local density functionals: a new rung on Jacobs ladder'', S. Lehtola and M.\,A.\,L. Marques, J. Chem. Theor. Comput. \textbf{17}, 943-948 (2021). \item[38] ``Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials'', T. Rauch, F. Munoz, M.\,A.\,L. Marques, and S. Botti, Phys. Rev. B \textbf{104}, 064105 (2021). \item[39] ``Electronic structure of molecules, surfaces, and molecules on surfaces with the local modified Becke-Johnson exchange-correlation potential'', T. Rauch, M.\,A.\,L. Marques, and S. Botti, J. Chem. Theor. Comput. \textbf{17}, 4746-4755 (2021). \item[40] ``Reduced density matrix functional theory for bosons'', C.\,L. Benavides-Riveros, J. Wolff, M.\,A.\,L. Marques, and C. Schilling, Phys. Rev. Lett. \textbf{124}, 180603 (2020). \item[41] ``The CECAM Electronic Structure Library and the modular software development paradigm'', M.\,J.\,T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.\,M. Elena, A. Garcia, V.\,M. Garcia-Suarez, L. Genovese, W.\,P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.\,H. Larsen, A. Lazzaro, I.\,V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M.\,A.\,L. Marques, J. Minar, S. Mohr, A.\,A. Mostofi, A. O Cais, M.\,C. Payne, T. Ruh, D.\,G.\,A. Smith, J.\,M. Soler, D.\,A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, V.\,W. Yu, J. Chem. Phys. (AIP Scilight) \textbf{153}, 024117 (2020). \item[42] ``Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems'', N. Tancogne-Dejean, M.\,J.\,T. Oliveira, X. Andrade, H. Appel, C.\,H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A.\,A. Correa, U. De Giovannini, A. Delgado, F.\,G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A.\,H. Larsen, I.\,V. Lebedeva, M. Lüders, M.\,A.\,L. Marques, S.\,T. Ohlmann, S. Pipolo, M. Rampp, C.\,A. Rozzi, D.\,A. Strubbe, S.\,A. Sato, C. Schäfer, I. Theophilou, A. Welden, and A. Rubio, J. Chem. Phys. \textbf{152}, 124119 (2020). \item[43] ``Novel two-dimensional silicon–carbon binaries by crystal structure prediction'', P. Borlido, A.\,W. Huran, M.\,A.\,L. Marques, S. Botti, Phys. Chem. Chem. Phys. (selected as 2020 HOT PCCP Article) \textbf{22}, 8442-8449 (2020). \item[44] ``Validation of pseudopotential calculations for the electronic band gap of solids'', P. Borlido, J. Doumont, F. Tran, M.\,A.\,L. Marques, S. Botti, J. Chem. Theor. Comput. \textbf{16}, 3620-3627 (2020). \item[45] ``Exchange-correlation functionals for band gaps of solids: Benchmark, reparametrization and machine learning'', P. Borlido, J. Schmidt, A.\,W. Huran, F. Tran, M.\,A.\,L. Marques, and S. Botti, NPJ Comput. Mater. \textbf{6}, 96 (2020). \item[46] ``Advanced Raman Spectroscopy of Cs$_\textrm{2}$AgBiBr$_\textrm{6}$ Double Perovskites and Identification of Cs$_\textrm{3}$Bi$_\textrm{2}$Br$_\textrm{9}$ Secondary Phases'', P. Pistor, M. Meyns, M. Guc, H.-C. Wang, M.\,A.\,L. Marques, X. Alcobé, A. Cabot, V. Izquierdo-Roca, Scr. Mater. \textbf{184}, 24-29 (2020). \item[47] ``Homogeneous electron gas in arbitrary dimensions'', R. Schlesier, C.\,L. Benavides-Riveros, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{102}, 035123 (2020). \item[48] ``Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential'', T. Rauch, M.\,A.\,L. Marques, S. Botti, Phys. Rev. B \textbf{101}, 245163 (2020). \item[49] ``Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials'', T. Rauch, M.\,A.\,L. Marques, S. Botti, J. Chem. Theor. Comput. \textbf{16}, 2654-2660 (2020). \item[50] ``The Abinit project: Impact, environment and recent developments'', X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charrau, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, Ph. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D.\,R. Hamann, G. Hautier, X. He, N. Helbig, N. Holzwarth, Y. Jia, F. Jollet, W. Lafargue-Dit-Hauret, K. Lejaeghere, M.\,A.\,L. Marques, A. Martin, C. Martins, H.\,P.\,C. Miranda, F. Naccarato, K. Persson, G. Petretto, V. Planes, Y. Pouillon, S. Prokhorenko, F. Ricci, G.-M. Rignanese, A.\,H. Romero, M.\,M. Schmitt, M. Torrent, M.\,J. van Setten, B. Van Troeye, M.\,J. Verstraete, G. Zérah, and J.\,W. Zwanziger, Comput. Phys. Commun. \textbf{248}, 107042 (2020). \item[51] ``Tight-binding parameterizations of Ti and Ba oxides and their application for the prediction of two-dimensional phases'', A.\,W. Huran and M.\,A.\,L. Marques, Phys. Status Solidi B \textbf{257}, 1900634 (2019). \item[52] ``On the time evolution of fermionic occupation numbers'', C.\,L. Benavides-Riveros and M.\,A.\,L. Marques, J. Chem. Phys \textbf{151}, 044112 (2019). \item[53] ``Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions'', F. Tran, J. Doumont, L. Kalantari, A.\,W. Huran, M.\,A.\,L. Marques, P. Blaha, J. Appl. Phys. \textbf{126}, 110902 (2019). \item[54] ``On the calculation of the band gap of periodic solids with MGGA functionals using the total energy'', F. Tran, J. Doumont, P. Blaha, M.\,A.\,L. Marques, S. Botti, A.\,P. Bartók, J. Chem. Phys. \textbf{151}, 161102 (2019). \item[55] ``Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylamine'', H. Duim, H.-H. Fang, S. Adjokatse, G. ten Brink, M.\,A.\,L. Marques, B. Kooi, G.\,R. Blake, S. Botti, and M.\,A. Loi, Appl. Phys. Rev. (Press release) \textbf{6}, 031401 (2019). \item[56] ``Double perovskites as p-type conducting transparent semiconductors: A high-throughput search'', Hai-Chen Wang, Paul Pistor, Miguel A. L. Marques, and Silvana Botti, J. Mater. Chem. A \textbf{7}, 14705-14711 (2019). \item[57] ``Reduced density matrix functional theory for superconductors'', J. Schmidt, C.\,L. Benavides-Riveros, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{99}, 224502 (2019). \item[58] ``Machine Learning the Physical Non-Local Exchange-Correlation Functional of Density-Functional Theory'', J. Schmidt, C.\,L. Benavides-Riveros, and M.\,A.\,L. Marques, J. Phys. Chem. Lett. \textbf{10}, 6425-6431 (2019). \item[59] ``Representability problem of density functional theory for superconductors'', J. Schmidt, C.\,L. Benavides-Riveros, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{99}, 024502 (2019). \item[60] ``Recent advances and applications of machine learning in solid-state materials science'', J. Schmidt, M.\,R.\,G. Marques, S. Botti, and M.\,A.\,L. Marques, NPJ Comput. Mater. (also appeared in PsiK newsletter, Scientific Highlight of the Month, March) \textbf{5}, 83 (2019). \item[61] ``Rare-earth magnetic nitride perovskites'', J.\,A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, and M.\,A.\,L. Marques, J. Phys.: Materials \textbf{2}, 025003 (2019). \item[62] ``Computational acceleration of prospective dopant discovery in cuprous iodide'', M. Graužinyte, S. Botti, M.\,A.\,L. Marques, S. Goedecker, and J.\,A. Flores-Livas, Phys. Chem. Chem. Phys. (inside front cover, selected as a 2019 HOT PCCP Article) \textbf{21}, 18839-18849 (2019). \item[63] ``Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures'', M.\,R.\,G. Marques, J. Wolff, C. Steigemann, and M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{21}, 6506-6516 (2019). \item[64] ``Structural prediction of stabilized atomically-thin tin layers'', P. Borlido, A.\,W. Huran, M.\,A.\,L. Marques, and S. Botti, NPJ 2D Mater. Appl. \textbf{3}, 21 (2019). \item[65] ``Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids'', P. Borlido, T. Aull, A.\,W. Huran, Fabien Tran, M.\,A.\,L. Marques, and S. Botti, J. Chem. Theor. Comput. \textbf{15}, 5069-5079 (2019). \item[66] ``Stable Ordered Phases of Cuprous Iodide with Complexes of Copper Vacancies'', S. Jaschik, M.\,R.\,G. Marques, M. Seifert, C. Rödl, S. Botti, and M.\,A.\,L. Marques, Chem. Mater. \textbf{31}, 7877-7882 (2019). \item[67] ``Propagators for the time-dependent Kohn-Sham equations: multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free Magnus methods'', A. Gómez Pueyo, M.\,A.\,L. Marques, A. Rubio, A. Castro, J. Chem. Theory Comput. \textbf{14}, 3040-3052 (2018). \item[68] ``Efficient automatized density-functional tight-binding parameterizations: Application to group IV elements'', A. Huran, C. Steigemann, T. Frauenheim, B. Aradi, M.\,A.\,L. Marques, J. Chem. Theory Comput. \textbf{14}, 2947-2954 (2018). \item[69] ``Static correlated functionals for reduced density matrix functional theory'', C.\,L. Benavides-Riveros and M.\,A.\,L. Marques, Eur. Phys. J. B (special issue for the 65th birthday of Hardy Gross) \textbf{91}, 133 (2018). \item[70] ``Predicting the stability of ternary intermetallics with density functional theory and machine learning'', J. Schmidt, L. Chen, S. Botti, and M.\,A.\,L. Marques, J. Chem. Phys. \textbf{148}, 241728 (2018). \item[71] ``Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction'', J. Shi, W. Cui, S. Botti, and M.\,A.\,L. Marques, Phys. Rev. Mater. \textbf{2}, 023604 (2018). \item[72] ``The ground state of two-dimensional silicon'', P. Borlido, C. Rödl, M.\,A.\,L. Marques, S. Botti, 2D Mater. \textbf{5}, 035010 (2018). \item[73] ``Local hybrid density functional for interfaces'', P. Borlido, M.\,A.\,L. Marques, and S. Botti, J. Chem. Theory Comput. \textbf{14}, 939-947 (2018). \item[74] ``Stable hybrid organic-inorganic halide perovskites for photovoltaics from ab-initio high-throughput calculations'', S. Körbel, M.\,A.\,L. Marques, and S. Botti, J. Mater. Chem. A \textbf{6}, 6463-6475 (2018). \item[75] ``Size-dependent optical absorption of Cu$_\textrm{2}$ZnSn(Se,S)$_\textrm{4}$ quantum dot sensitizers from ab initio many-body methods'', S. Körbel, P. Boulanger, X. Blase, M.\,A.\,L. Marques, and S. Botti, Eur. Phys. J. B (special issue for the 65th birthday of Hardy Gross) \textbf{91}, 215 (2018). \item[76] ``Recent developments in LIBXC - a comprehensive library of functionals for density functional theory'', S. Lehtola, C. Steigemann, M.\,J.\,T. Oliveira, M.\,A.\,L. Marques, Software X \textbf{7}, 1-5 (2018). \item[77] ``High-pressure phases of VO$_\textrm{2}$ from the combination of Raman scattering and \textit{ab initio} structural search'', V. Balédent, T.\,F.\,T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, C. Bellin, M. Marsi, J.-P. Itié, M. Gatti, M.\,A.\,L. Marques, S. Botti, and J.-P. Rueff, Phys. Rev. B \textbf{97}, 024107 (2018). \item[78] ``Efficient first-principles prediction of solid stability: Towards chemical accuracy'', Y. Zhang, D.\,A. Kitchaev, J. Yang, T. Chen, S.\,T. Dacek, R. Sarmiento-Pérez, M.\,A.\,L. Marques, H. Peng, G. Ceder, J.\,P. Perdew, and J. Sun, NPJ Comput. Mater. \textbf{4}, 9 (2018). \item[79] ``From mesoscale to nanoscale mechanics in single-wall carbon nanotubes'', A.\,C. Torres-Dias, T.\,F.\,T. Cerqueira, W. Cui, M.\,A.\,L. Marques, S. Botti, D. Machon, M.\,A. Hartmann, Y. Sun, D.\,J. Dunstan, A. San-Miguel, Carbon \textbf{123}, 145-150 (2017). \item[80] ``Relating correlation measures: the importance of the energy gap'', C.\,L. Benavides-Riveros, N.\,N. Lathiotakis, C. Schilling, M.\,A.\,L. Marques, Phys. Rev. A \textbf{95}, 032507 (2017). \item[81] ``Towards a formal definition of static and dynamic electronic correlations'', C.\,L. Benavides-Riveros, N.\,N. Lathiotakis, M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{19}, 12655-12664 (2017). \item[82] ``Optimization of the ionization time of an atom with tailored laser pulses: a theoretical study'', D. Kammerlander, A. Castro, and M.\,A.\,L. Marques, Eur. Phys. J. B \textbf{90}, 91 (2017). \item[83] ``Predicting the thermodynamic stability of solids combining density functional theory and machine learning'', J. Schmidt, J. Shi, P. Borlido, L. Chen, S. Botti, and M.\,A.\,L. Marques, Chem. Mater. \textbf{29}, 5090-5103 (2017). \item[84] ``High-throughput search of ternary chalcogenides for p-type transparent electrodes'', J. Shi, T.\,F.\,T. Cerqueira, W. Cui, F. Nogueira, S. Botti, M.\,A.\,L. Marques, Sci. Rep. \textbf{7}, 43179 (2017). \item[85] ``Emergence of superconductivity in doped H$_\textrm{2}$O ice at high pressure'', J.\,A. Flores-Livas, A. Sanna, M. Grauzinyte, A. Davydov, S. Goedecker, and M.\,A.\,L. Marques, Sci. Rep. \textbf{7}, 6825 (2017). \item[86] ``Structural prediction of two-dimensional materials under strain'', P. Borlido, C. Steigemann, N.\,N. Lathiotakis, M.\,A.\,L. Marques, and S. Botti, 2D Mater. \textbf{4}, 045009 (2017). \item[87] ``Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study'', R.\,S. Alencar, W. Cui, A.\,C. Torres-Dias, T.\,F.\,T. Cerqueira, S. Botti, M.\,A.\,L. Marques, O.\,P. Ferreira, Ch. Laurent, A. Weibel, D. Machon, D.\,J. Dunstan, A.\,G. Souza Filho, A. San-Miguel, Carbon \textbf{125}, 429-436 (2017). \item[88] ``Radial collapse of carbon nanotubes for conductivity optimized polymer composites'', F. Balima, S. Le Floch, C. Adessi, T.\,F.\,T. Cerqueira, N. Blanchard, R. Arenal, A. Brûlet, M.\,A.\,L. Marques, S. Botti, A. San-Miguel, Carbon \textbf{106}, 64-73 (2016). \item[89] ``Topological Crystalline Insulator in a New Bi Semiconducting Phase'', F. Munoz, M.\,G. Vergniory, T. Rauch, J. Henk, E.\,V. Chulkov, I. Mertig, S. Botti, M.\,A.\,L. Marques, A.\,H. Romero, Sci. Rep. \textbf{6}, 21790 (2016). \item[90] ``The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining'', H. Glawe, A. Sanna, E.\,K.\,U. Gross, and M.\,A.\,L. Marques, New J. Phys. \textbf{18}, 093011 (2016). \item[91] ``Novel crystal structures for lithium-silicon alloy predicted by minima hopping method'', I. Valencia-Jaime, R. Sarmiento-Pérez, S. Botti, M.\,A.\,L. Marques, M. Amsler, S. Goedecker, A.\,H. Romero, J. Alloys Compd. \textbf{655}, 147-154 (2016). \item[92] ``Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search'', J. Shi, W. Cui, J.\,A. Flores-Livas, A. San-Miguel, S. Botti and M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{18}, 8108-8114 (2016). \item[93] ``Stable single-phase Zn-rich Cu$_\textrm{2}$ZnSnSe$_\textrm{4}$ through In doping'', S. Hartnauer, S. Körbel, M.\,A.\,L. Marques, S. Botti, P. Pistor, and R. Scheer, APL Mater. \textbf{4}, 070701 (2016). \item[94] ``Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations'', S. Körbel, M.\,A.\,L. Marques, and S. Botti, J. Mater. Chem. C \textbf{4}, 3157-3167 (2016). \item[95] ``Prediction and synthesis of a non-Zintl silicon clathrate'', T.\,F.\,T. Cerqueira, Stéphane Pailhès, Régis Debord, Valentina M. Giordano, Romain Viennois, Jingming Shi, Silvana Botti, and M.\,A.\,L. Marques, Chem. Mater. \textbf{28}, 3711-3717 (2016). \item[96] ``Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure'', W. Cui, T.\,F.\,T. Cerqueira, S. Botti, M.\,A.\,L. Marques, and A. San-Miguel, Phys. Chem. Chem. Phys. \textbf{18}, 19926-19932 (2016). \item[97] ``Superconductivity in an expanded phase of ZnO: an \textit{ab initio} study'', D. Hapiuk, M.\,A.\,L. Marques, P. Mélinon, J. A. Flores-Livas, S. Botti, and B. Masenelli, New J. Phys. \textbf{17}, 043034 (2015). \item[98] ``Generalized Pauli constraints in reduced density matrix functional theory'', Iris Theophilou, Nektarios N. Lathiotakis, M.\,A.\,L. Marques, Nicole Helbig, J. Chem. Phys. \textbf{142}, 154108 (2015). \item[99] ``Insights into the modulation of light absorption by chlorophyll in green plants'', Joaquim Jornet-Somoza, Joseba Alberdi-Rodriguez, Bruce F. Milne, Xavier Andrade, M.\,A.\,L. Marques, Fernando Nogueira, Micael J. T. Oliveira, and Angel Rubio, Phys. Chem. Chem. Phys. \textbf{17}, 26599-26606 (2015). \item[100] ``Low-density silicon allotropes for photovoltaic applications'', Maximilian Amsler, Silvana Botti, M.\,A.\,L. Marques, Thomas J. Lenosky, and Stefan Goedecker, Phys. Rev. B \textbf{92}, 014101 (2015). \item[101] ``Optimized Exchange and Correlation Functional for the Calculation of Energies of Formation'', R. Sarmiento-Pérez, S. Botti, M.\,A.\,L. Marques, J. Chem. Theory Comput. \textbf{11}, 3844-3850 (2015). \item[102] ``Novel phases of lithium-aluminum binaries from first-principles structural search'', R. Sarmiento-Pérez, T.\,F.\,T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, A.\,H. Romero, S. Botti, M.\,A.\,L. Marques, J. Chem. Phys. \textbf{142}, 024710 (2015). \item[103] ``Prediction of Stable Nitride Perovskites'', R. Sarmiento-Pérez, T.\,F.\,T. Cerqueira, Sabine Körbel, Silvana Botti, and M.\,A.\,L. Marques, Chem. Mater. \textbf{27}, 5957-5963 (2015). \item[104] ``Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation'', S. Körbel, D. Kammerlander, R. Sarmiento-Pérez, C. Attaccalite, M.\,A.\,L. Marques, and S. Botti, Phys. Rev. B \textbf{91}, 075134 (2015). \item[105] ``Detection of novel Cu$_\textrm{2}$Zn$_\textrm{5}$SnSe$_\textrm{8}$ and Cu$_\textrm{2}$Zn$_\textrm{6}$SnSe$_\textrm{9}$ phases in co-evaporated Cu$_\textrm{2}$ZnSnSe$_\textrm{4}$ thin-films'', T. Schwarz, M.\,A.\,L. Marques, S. Botti, M. Mousel, A. Redinger, S. Siebentritt, O. Cojocaru-Mirédin, D. Raabe, and P.-P. Choi, Appl. Phys. Lett. \textbf{107}, 172102 (2015). \item[106] ``Materials design on-the-fly'', T.\,F.\,T. Cerqueira, R. Sarmiento-Pérez, M. Amsler, F. Nogueira, S. Botti, and M.\,A.\,L. Marques, J. Chem. Theory Comput. \textbf{11}, 3955-3960 (2015). \item[107] ``Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction'', T.\,F.\,T. Cerqueira, Sun Lin, M. Amsler, S. Goedecker, S. Botti, and M.\,A.\,L. Marques, Chem. Mater. \textbf{27}, 4562-4573 (2015). \item[108] ``Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems'', X. Andrade, D. Strubbe, U. De Giovannini, A. Hjorth Larsen, M.\,J.\,T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M. Verstraete, L. Stella, F. Nogueira, A. Aspuru-Guzik, A. Castro, M.\,A.\,L. Marques, and A. Rubio, Phys. Chem. Chem. Phys. \textbf{17}, 31371-31396 (2015). \item[109] ``Ab initio calculations of the ground and excited states of the YN molecule including spin-orbit effects'', A. Farhat, M.\,A.\,L. Marques, S.\,N. Abdul-Al, Chem. Phys. \textbf{429}, 33-43 (2014). \item[110] ``Construction of the B88 exchange-energy functional in two dimensions'', J. Vilhena, E. Rasanen, M.\,A.\,L. Marques, and S. Pittalis, J. Chem. Theory Comput. \textbf{10}, 1837-1842 (2014). \item[111] ``Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations'', Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira, M.\,A.\,L. Marques, Fernando D. Vila, J. J. Rehr, G.-M. Rignanese, and Aihui Zhou, Phys. Rev. B \textbf{89}, 064305 (2014). \item[112] ``Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”'', M. Amsler, J.\,A. Flores-Livas, S. Botti, M.\,A.\,L. Marques, and S. Goedecker, Phys. Rev. Lett. \textbf{112}, 199801 (2014). \item[113] ``Benchmark Many-Body GW and Bethe-Salpeter calculations for small transition-metal molecules'', S. Körbel, P. Boulanger, I. Duchemin, X. Blase, M.\,A.\,L. Marques, S. Botti, J. Chem. Theory Comput. \textbf{10}, 3934-3943 (2014). \item[114] ``Novel structural motif in low energy phases of NaSc(BH$_\textrm{4}$)$_\textrm{4}$'', T. D. Huan, M. Amsler, S. Botti, M.\,A.\,L. Marques, and S. Goedecker, J. Chem. Phys. \textbf{140}, 124708 (2014). \item[115] ``Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities'', T.\,F.\,T. Cerqueira, M. Oliveira, and M.\,A.\,L. Marques, J. Chem. Theory Comput. \textbf{10}, 5625-5629 (2014). \item[116] ``Density-functional tight-binding study of the collapse of Carbon Nanotubes under hydrostatic pressure'', T.\,F.\,T. Cerqueira, S. Botti, A. San Miguel, M.\,A.\,L. Marques, Carbon \textbf{69}, 355-360 (2014). \item[117] ``Probing Time-Dependent Molecular Dipoles on the Attosecond Timescale'', Ch. Neidel, J. Klei, C.-H. Yang, A. Rouzée, M. J. J. Vrakking, K. Klünder, M. Miranda, C. L. Arnold, T. Fordell, A. L’Huillier, M. Gisselbrecht, P. Johnsson, M.\,P. Dinh, E. Suraud, P.-G. Reinhard, V. Despré, M.\,A.\,L. Marques, and F. Lépine, Phys. Rev. Lett. \textbf{111}, 033001 (2013). \item[118] ``Full Color Modulation of Firefly Luciferase through Engineering with Unified Stark Effect'', Duanjun Cai, M.\,A.\,L. Marques, and Fernando Nogueira, J. Phys. Chem. B \textbf{117}, 13725-13730 (2013). \item[119] ``Benchmarking the starting points of the \textit{GW} approximation for molecules'', Fabien Bruneval and M.\,A.\,L. Marques, J. Chem. Theory Comput. \textbf{9}, 324 (2013). \item[120] ``Atomic and electronic properties of quasi-one-dimensional MoS$_\textrm{2}$ nanowires'', L. Fernandez Seivane, H. Barrón, S. Botti, M.\,A.\,L. Marques, A. Rubio, and X. Lopez-Lozano, J. Mater. Res. \textbf{28}, 240-249 (2013). \item[121] ``Prediction of a novel monoclinic carbon allotrope'', M. Amsler, J. Flores-Livas, M.\,A.\,L. Marques, S. Botti, and S. Goedecker, Eur. Phys. J. B \textbf{86}, 383 (2013). \item[122] ``Conducting boron sheets formed by the reconstruction of the α-boron (111) surface'', M. Amsler, S. Botti, M.\,A.\,L. Marques, S. Goedecker, Phys. Rev. Lett. \textbf{111}, 136101 (2013). \item[123] ``Ab-initio electronic gaps of Ge nanodots: the role of self-energy effects'', M. Marsili, S. Botti, M. Palummo, E. Degoli, O. Pulci, H-C. Weissker, M.\,A.\,L. Marques, S. Ossicini, R. Del Sole, J. Phys. Chem. C \textbf{117}, 14229-14234 (2013). \item[124] ``Comment on "Topological insulators in ternary compounds with honeycomb lattice"'', M.\,G. Vergniory, M.\,A.\,L. Marques, S. Botti, M. Amsler, S. Goedecker, E.\,V. Chulkov, A. Ernst, A.\,H. Romero, Phys. Rev. Lett. \textbf{110}, 129701 (2013). \item[125] ``Sodium-gold binaries: novel structures for ionic compounds from ab initio structural search'', R. Sarmiento-Pérez, T.\,F.\,T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, S. Botti, M.\,A.\,L. Marques, and A.\,H. Romero, New J. of Phys. \textbf{15}, 115007 (2013). \item[126] ``Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism'', S. Botti and M.\,A.\,L. Marques, Phys. Rev. Lett. \textbf{110}, 226404 (2013). \item[127] ``Carbon structures and defect-planes in diamond at high pressure'', S. Botti, M. Amsler, J.\,A. Flores-Livas, P. Ceria, S. Goedecker, M.\,A.\,L. Marques, Phys. Rev. B \textbf{88}, 014102 (2013). \item[128] ``Low-Energy Polymeric Phases of Alanates'', T.\,D. Huan, M. Amsler, M.\,A.\,L. Marques, S. Botti, A. Willand, S. Goedecker, Phys. Rev. Lett. \textbf{110}, 135502 (2013). \item[129] ``The crystal structure of the p-type transparent conductive oxide CuBO$_\textrm{2}$'', T.\,F.\,T. Cerqueira, R. Sarmiento-Pérez, F. Trani, M. Amsler, S. Goedecker, M.\,A.\,L. Marques and S. Botti, MRS Communications \textbf{3}, 157-160 (2013). \item[130] ``Ab initio calculation of the low-lying electronic states of the ZrN molecule'', A. Farhat, M. Korek, M.\,A.\,L. Marques, and S.\,N. Abdul-Al, Can. J. Chem. \textbf{90}, 631-639 (2012). \item[131] ``Kirzhnits gradient expansion in two dimensions'', A. Putaja, E. Räsänen, R. van Leeuwen, J.\,G. Vilhena, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{85}, 165101 (2012). \item[132] ``p-doping in expanded phases of ZnO: An ab initio study'', D. Hapiuk, M.\,A.\,L. Marques, P. Melinon, J.\,A. Flores-Livas, S. Botti, and B. Masenelli, Phys. Rev. Lett. \textbf{108}, 115903 (2012). \item[133] ``Raman activity of sp3 carbon allotropes under pressure: A density functional theory study'', J.\,A. Flores-Livas, L. Lehtovaara, M. Amsler, S. Goedecker, S. Pailhès, S. Botti, A. San Miguel, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{85}, 155428 (2012). \item[134] ``High pressure structures of disilane and their superconducting properties'', J.\,A. Flores-Livas, M. Amsler, T.\,J. Lenosky, L. Lehtovaara, S. Botti, M.\,A.\,L. Marques, S. Goedecker, Phys. Rev. Lett. \textbf{108}, 117004 (2012). \item[135] ``Violation of a local form of the Lieb-Oxford bound'', J.\,G. Vilhena, E. Räsänen L. Lehtovaara, and M.\,A.\,L. Marques, Phys. Rev. A \textbf{85}, 052514 (2012). \item[136] ``The crystal structure of cold compressed graphite'', M. Amsler, J.\,A. Flores-Livas, L. Lehtovaara, F. Balima, S.\,A. Ghasemi, D. Machon, S. Pailhès, A. Willand, D. Caliste, S. Botti, A. San Miguel, S. Goedecker, M.\,A.\,L. Marques, Phys. Rev. Lett. \textbf{108}, 065501 (2012). \item[137] ``Novel structural motifs in low energy phases of LiAlH$_\textrm{4}$'', M. Amsler, J.\,A. Flores-Livas, T.\,D. Huan. S. Botti, M.\,A.\,L. Marques, S. Goedecker, Phys. Rev. Lett. \textbf{108}, 205505 (2012). \item[138] ``Libxc: a library of exchange and correlation functionals for density functional theory'', M.\,A.\,L. Marques, M.\,J.\,T. Oliveira, and T. Burnus, Comput. Phys. Commun. \textbf{183}, 2272-2281 (2012). \item[139] ``Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications'', S. Botti, J.\,A. Flores-Livas, M. Amsler, S. Goedecker, M.\,A.\,L. Marques, Phys. Rev. B (Rapid Comm.) \textbf{86}, 121204(R) (2012). \item[140] ``Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory'', U. De Giovannini, D. Varsano, M.\,A.\,L. Marques, H. Appel, E.\,K.\,U. Gross, and A. Rubio, Phys. Rev. A \textbf{85}, 062515 (2012). \item[141] ``TDDFT in massively parallel computer architectures: the octopus project'', Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, Micael J.\,T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and M.\,A.\,L. Marques, J. Phys.: Condens. Matter \textbf{24}, 233202 (2012). \item[142] ``Optimal control of the electronic current density: Application to one- and two-dimensional one-electron systems'', D. Kammerlander, A. Castro, and M.\,A.\,L. Marques, Phys. Rev. A \textbf{83}, 043413 (2011). \item[143] ``Accurate Color Tuning of Firefly Chromophore by Modulation of Local Polarization Electrostatic Fields'', Duanjun Cai, M.\,A.\,L. Marques, and Fernando Nogueira, J. Phys. Chem. B \textbf{115}, 329-332 (2011). \item[144] ``Enhancing the superconducting transition temperature of BaSi$_\textrm{2}$ by structural tuning'', J.\,A. Flores-Livas, R. Debord, S. Botti, A. San Miguel, M.\,A.\,L. Marques, and S. Pailhès, Phys. Rev. Lett. \textbf{106}, 087002 (2011). \item[145] ``Superconductivity in Layered Binary Silicides: A density functional theory study'', J.\,A. Flores-Livas, R. Debord, S. Botti, A. San Miguel, S. Pailhès, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{84}, 184503 (2011). \item[146] ``Simple preconditioning for time-dependent density functional perturbation theory'', L. Lehtovaara and M.\,A.\,L. Marques, J. Chem. Phys. \textbf{135}, 014103 (2011). \item[147] ``Density-based mixing parameter for hybrid functionals'', M.\,A.\,L. Marques, J. Vidal, M.\,J.\,T. Oliveira, L. Reining, S. Botti, Phys. Rev. B \textbf{83}, 035119 (2011). \item[148] ``Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations'', M.\,J.\,T. Oliveira, S. Botti, and M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{13}, 15055-15061 (2011). \item[149] ``Density functional theory beyond the linear regime: Validating adiabatic LDA'', N. Helbig, J.\,I. Fuks, M. Casula, M.\,J. Verstraete, M.\,A.\,L. Marques, I. V. Tokatly, and A. Rubio, Phys. Rev. A \textbf{83}, 032503 (2011). \item[150] ``Band structures of Cu$_\textrm{2}$ZnSnS$_\textrm{4}$ and Cu$_\textrm{2}$ZnSnSe$_\textrm{4}$ from many-body methods'', S. Botti, D. Kammerlander, and M.\,A.\,L. Marques, Appl. Phys. Lett. \textbf{98}, 241915 (2011). \item[151] ``Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity'', Bruce F. Milne, M.\,A.\,L. Marques, and Fernando Nogueira, Phys. Chem. Chem. Phys. \textbf{12}, 14285-14293 (2010). \item[152] ``Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores'', D. Cai, M.\,A.\,L. Marques, B. F. Milne, and F. Nogueira, J. Phys. Chem. Lett. \textbf{1}, 2781-2787 (2010). \item[153] ``Band structures of delafossite transparent conductive oxides from a self-consistent \textit{GW} approach'', F. Trani, J. Vidal, S. Botti, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{82}, 085115 (2010). \item[154] ``Effects of electronic and lattice polarization on the band-structure of delafossite transparent conductive oxides'', J. Vidal, F. Trani, F. Bruneval, M.\,A.\,L. Marques, and S. Botti, Phys. Rev. Lett. \textbf{104}, 136401 (2010). \item[155] ``Excitonic effects in the optical properties of CdSe nanowires'', J.\,G. Vilhena, S. Botti, and M.\,A.\,L. Marques, Appl. Phys. Lett. \textbf{96}, 123106 (2010). \item[156] ``Toward an all-round semi-local potential for the electronic exchange'', M.\,J.\,T. Oliveira, Esa Räsänen, Stefano Pittalis, and M.\,A.\,L. Marques, J. Chem. Theory Comput. \textbf{6}, 3664-3670 (2010). \item[157] ``Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory'', N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M.\,A.\,L. Marques, F. Eich, T. Baldsiefen, A. Zacarias, and E. K. U. Gross, Z. Phys. Chem. \textbf{224}, 467-480 (2010). \item[158] ``The challenge of predicting optical properties of biomolecules: pros and cons of time-dependent density-functional theory'', A. Castro, M.\,A.\,L. Marques, D. Varsano, F. Sottile, and A. Rubio, C. R. Physique \textbf{10}, 469-490 (2009). \item[159] ``Towards a gauge invariant method for molecular chiroptical properties in TDDFT'', D. Varsano, L. A. Espinosa-Leal, X. Andrade, M.\,A.\,L. Marques, R. di Felice, A. Rubio, Phys. Chem. Chem. Phys. \textbf{11}, 4481-4489 (2009). \item[160] ``Photoabsorption Spectra of Small Cationic Xenon Clusters from Time-Dependent Density Functional Theory'', M.\,J.\,T. Oliveira, F. Nogueira, M.\,A.\,L. Marques, Angel Rubio, J. Chem. Phys. \textbf{131}, 214302 (2009). \item[161] ``Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas'', N.\,N. Lathiotakis, S. Sharma, J.\,K. Dewhurst, F.\,G. Eich, M.\,A.\,L. Marques, and E.\,K.\,U. Gross, Phys. Rev. A \textbf{79}, 040501(R) (2009). \item[162] ``Optical and magnetic properties of boron fullerenes'', S. Botti, A. Castro, N.\,N. Lathiotakis, X. Andrade, and M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{11}, 4523-4527 (2009). \item[163] ``Alloying effects on the optical properties of Ge$_\textrm{1-x}$Si$_\textrm{x}$ nanocrystals from TDDFT and comparison with effective-medium theory'', S. Botti, H.-C. Weissker, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{79}, 155440 (2009). \item[164] ``Density gradients for the exchange energy of electrons in two dimensions'', S. Pittalis, E. Räsänen, J.\,G. Vilhena and M.\,A.\,L. Marques, Phys. Rev. A \textbf{79}, 012503 (2009). \item[165] ``The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures'', A. Castro, M.\,A.\,L. Marques, A.\,H. Romero, M.\,J.\,T. Oliveira, and A. Rubio, J. Chem. Phys. \textbf{129}, 144110 (2008). \item[166] ``Empirical Functionals for Reduced Density Matrix Functional Theory'', M.\,A.\,L. Marques and N.\,N. Lathiotakis, Phys. Rev. A \textbf{77}, 032509 (2008). \item[167] ``On the use of Neumann principle for the calculation of the polarizability tensor'', M.\,J.\,T. Oliveira, Alberto Castro, M.\,A.\,L. Marques, and A. Rubio, J. Nanosci. Nanotechno. \textbf{8}, 3392-3398 (2008). \item[168] ``Benchmark calculations for reduced density-matrix functional theory'', N.\,N. Lathiotakis and M.\,A.\,L. Marques, J. Chem. Phys. \textbf{128}, 184103 (2008). \item[169] ``Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces'', S. Botti, A. Castro, X. Andrade, A. Rubio, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{78}, 035333 (2008). \item[170] ``Local correlation functional for electrons in two dimensions'', S. Pittalis, E. Räsänen, and M.\,A.\,L. Marques, Phys. Rev. B \textbf{78}, 195322 (2008). \item[171] ``Specification of an extensible and portable file format for electronic structure and crystallographic data'', X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M.\,A.\,L. Marques, V. Olevano, Y. Pouillon, M.\,J. Verstraete, Comp. Mater. Sci. \textbf{43}, 1056-1065 (2008). \item[172] ``Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons'', M.\,A.\,L. Marques, A. Castro, G. Malloci, G. Mulas, and S. Botti, J. Chem. Phys. \textbf{127}, 014107 (2007). \item[173] ``Identification of CdSe fullerene-like nanoparticles from optical spectroscopy calculations'', S. Botti and M.\,A.\,L. Marques, Phys. Rev. B \textbf{75}, 035311 (2007). \item[174] ``A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities'', X. Andrade, S. Botti, M.\,A.\,L. Marques, and A. Rubio, J. Chem. Phys. \textbf{126}, 184106 (2007). \item[175] ``octopus: a tool for the application of time-dependent density functional theory'', A. Castro, H. Appel, Micael Oliveira, C.\,A. Rozzi, X. Andrade, F. Lorenzen, M.\,A.\,L. Marques, E.\,K.\,U. Gross, and A. Rubio, Phys. Stat. Sol. B (also appeared in PsiK newsletter, Scientific Highlight of the Month, January) \textbf{243}, 2465-2488 (2006). \item[176] ``Ab-initio prediction of pressure induced superconductivity in potassium'', A. Sanna, C. Franchini, A. Floris, G. Profeta, N.\,N. Lathiotakis, M. Lueders, M.\,A.\,L. Marques, E.\,K.\,U. Gross, A. Continenza, and S. Massidda, Phys. Rev. B \textbf{73}, 144512 (2006). \item[177] ``A TDDFT study of the excited states of DNA bases and their assemblies'', D. Varsano, R. Di Felice, M.\,A.\,L. Marques, and A. Rubio, J. Phys. Chem. B \textbf{110}, 7129-7138 (2006). \item[178] ``Superconducting properties of Lithium, Potassium and Aluminium under extreme pressure: A first-principles study'', G. Profeta, C. Franchini, N.\,N. Lathiotakis, A. Floris, A. Sanna, M.\,A.\,L. Marques, M. Lüders, S. Massidda, E.\,K.\,U. Gross, and A. Continenza, Phys. Rev. Lett. \textbf{96}, 047003 (2006). \item[179] ``Magnetic response and NMR spectra of carbon nanotubes from \textit{ab initio} calculations'', M.\,A.\,L. Marques, M. d Avezac, and F. Mauri, Phys. Rev. B \textbf{73}, 125433 (2006). \item[180] ``Superconducting properties of MgB$_\textrm{2}$ from first principles'', A. Floris, G. Profeta, N.\,N. Lathiotakis, M. Lueders, M.\,A.\,L. Marques, C. Franchini, E.\,K.\,U. Gross, A. Continenza, S. Massidda, Phys. Rev. Lett. \textbf{94}, 37004 (2005). \item[181] ``Ab-initio theory of superconductivity -- I: Density functional formalism and approximate functionals'', M. Lüders, M.\,A.\,L. Marques, N.\,N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, E.\,K.\,U. Gross, Phys. Rev. B \textbf{72}, 024545 (2005). \item[182] ``The planar-to-tubular structural transition in boron clusters from optical absorption'', M.\,A.\,L. Marques and S. Botti, J. Chem. Phys. \textbf{123}, 014310 (2005). \item[183] ``Ab-initio theory of superconductivity -- II: Application to elemental metals'', M.\,A.\,L. Marques, M. Lüders, N.\,N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E.\,K.\,U. Gross, S. Massidda, Phys. Rev. B \textbf{72}, 024546 (2005). \item[184] ``A viable way to tailor carbon nanomaterials by irradiation-induced transformations'', R. Caudillo, H.\,E. Troiani, M. Miki-Yoshida, M.\,A.\,L. Marques, A. Rubio, M.\,J. Yacaman, Rad. Phys. Chem. \textbf{73}, 334-339 (2005). \item[185] ``Time-dependent electron localization function'', T. Burnus, M.\,A.\,L. Marques, and E.\,K.\,U. Gross, Phys. Rev. A (Rap. Comm.) \textbf{71}, 10501 (2005). \item[186] ``Optical Absorption of the Blue Fluorescent Protein: a First Principles Study'', X. Lopez, M.\,A.\,L. Marques, A. Castro, and A. Rubio, J. Am. Chem. Soc. \textbf{127}, 12329-12337 (2005). \item[187] ``Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation'', A. Castro, M.\,A.\,L. Marques, J. A. Alonso, G. F. Bertsch, and A. Rubio, Eur. Phys. J. D \textbf{28}, 211-218 (2004). \item[188] ``Propagators for the time-dependent Kohn-Sham equations'', A. Castro, M.\,A.\,L. Marques, and A. Rubio, J. Chem. Phys \textbf{121}, 3425-3433 (2004). \item[189] ``Optical properties of nanostructures from time-dependent density functional theory'', Alberto Castro, M.\,A.\,L. Marques, Julio A. Alonso, Angel Rubio, J. Comp. Theoret. Nanoscience \textbf{1}, 231-255 (2004). \item[190] ``Time-dependent density functional theory'', M.\,A.\,L. Marques and E.\,K.\,U. Gross, Annu. Rev. Phys. Chem. \textbf{55}, 427-455 (2004). \item[191] ``On the breaking of carbon nanotubes under tension'', M.\,A.\,L. Marques, H.\,E. Troiani, M. Miki-Yoshida, M. Jose-Yacaman, and A. Rubio, Nano Lett. \textbf{4}, 811-815 (2004). \item[192] ``Direct observation of the mechanical properties of single wall carbon nanotubes and their heterojunctions at the atomic level'', H. E. Troiani, M. Miki-Yoshida, G. A. Camacho-Bragado, M.\,A.\,L. Marques, A. Rubio, J. A. Ascencio, and M. Jose-Yacaman, Nano Lett. \textbf{3}, 751-755 (2003). \item[193] ``octopus: a first-principles tool for excited electron-ion dynamics'', M.\,A.\,L. Marques, Alberto Castro, George F. Bertsch, Angel Rubio, Comput. Phys. Commun. \textbf{151}, 60-78 (2003). \item[194] ``Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein'', M.\,A.\,L. Marques, Xabier Lopez, Daniele Varsano, Alberto Castro, and Angel Rubio, Phys. Rev. Lett. \textbf{90}, 258101 (2003). \item[195] ``Can optical spectroscopy directly elucidate the ground state of C$_\textrm{20}$?'', A. Castro, M.\,A.\,L. Marques, J. A. Alonso, G. F. Bertsch, K. Yabana, and A. Rubio, J. Chem. Phys. \textbf{116}, 1930-1933 (2002). \item[196] ``Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory'', M.\,A.\,L. Marques, Alberto Castro, and Angel Rubio, J. Chem. Phys. \textbf{115}, 3006-3014 (2001). \item[197] ``Local Density Approximation for superconductors'', S. Kurth, M.\,A.\,L. Marques, M. Lueders, and E.\,K.\,U. Gross, Phys. Rev. Lett. \textbf{83}, 2628 (1999). \item[198] ``Tests of a density-based pseudopotential for sixteen simple metals'', L. Pollack, J. P. Perdew, J. He, M.\,A.\,L. Marques, F. Nogueira, and C. Fiolhais, Phys. Rev. B \textbf{55}, 15544-15551 (1997). \subsection*{Portuguese Journals} \item[199] ``O que É a Teoria dos Funcionais da Densidade?'', M.\,A.\,L. Marques and S. Botti, Gazeta de Física \textbf{29-4}, 10-15 (2006). \section*{Proceedings} \subsection*{International Conferences} \item[200] ``Semi-local density functional for the exchange-correlation energy of electrons in two dimensions'', E. Rasanen, S. Pittalis, J.\,G. Vilhena, M.\,A.\,L. Marques, Int. J. Quantum Chem. \textbf{110}, 2308 (2010). \item[201] ``Superconducting properties of MgB$_\textrm{2}$ from first principles'', A. Floris, A. Sanna, M. Luders, G. Profeta, N.\,N. Lathiotakis, M.\,A.\,L. Marques, C. Franchini, E.\,K.\,U. Gross, A. Continenza, S. Massidda, Physica C \textbf{456}, 45-53 (2007). \item[202] ``A method to synthesize and tailor carbon nanotubes by electron irradiation in the TEM'', R. Caudillo, M. José-Yacaman, H. E. Troiani, M.\,A.\,L. Marques, and A. Rubio, in \textit{Carbon Nanotubes}, ed. by V.\,N. Popov and P. Lambin, NATO Science Series II, Vol. 222, Springer, Berlin, 49-50 (2006). \item[203] ``Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2'', A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N.\,N. Lathiotakis, M.\,A.\,L. Marques, M. Lüders, E.\,K.\,U. Gross, Journal of Superconductivity \textbf{18}, 649-652 (2005). \item[204] ``Excited states properties of nanostructures and biomolecules through time dependent density functional theory'', A. Castro, M.\,A.\,L. Marques, X. Lopez, D. Varsano, and A. Rubio, in \textit{Modeling and Simulating Materials Nanoworld}, Vol.44, ed. by P. Vincenzini and F. Zerbetto, ISBN: 88-86538-47-2 (Techna Group, Faenza), 329-336 (2004). \item[205] ``Time and energy-resolved two photon photoemission of the Cu(100) and Cu(111) metal surfaces'', D. Varsano, M.\,A.\,L. Marques and A. Rubio, Computational Materials Science \textbf{30}, 110-115 (2004). \item[206] ``The electron gas in TDDFT and SCDFT'', M.\,A.\,L. Marques and E.\,K.\,U. Gross, Proceedings of the International School of Physics "Enrico Fermi", Course CLVII: The electron liquid paradigm in condensed matter physics, ed. by G.\,F. Giuliani and G. Vignale, 127-167 (2004). \item[207] ``Density Functional Theory for Superconductors'', N.\,N. Lathiotakis, M.\,A.\,L. Marques, M. Lueders, and E.\,K.\,U. Gross, Int. J. Quant. Chem. \textbf{99}, 790-797 (2004). \item[208] ``Calculating the critical temperature of superconductors from first principles'', E.\,K.\,U. Gross, M.\,A.\,L. Marques, M. Lueders, and L. Fast, Density-Functional Theory and its Applications to Materials, Vic Van Doren, ed(s), American Institute of Physics \textbf{CP 577}, 177-182 (2001). \item[209] ``Relativistic theory of superconductivity'', K. Capelle, M.\,A.\,L. Marques, and E. K. U. Gross, Condensed Matter Theories (Nova, New York) \textbf{16}, 253 (2001). \item[210] ``Theory of relativistic effects in superconductors'', M.\,A.\,L. Marques, K. Capelle, and E.\,K.\,U. Gross, Physica C \textbf{317-318}, 508-510 (1999). \section*{Communications} \subsection*{Invited} \item[211] ``Some thoughts about old and new density functionals'', M.\,A.\,L. Marques, APS March Meeting 2012, Session Q35: Focus Session: DFT VI: New Functional Developments, 29/02 (2012). \item[212] ``The electronic structure of delafossite transparent conductive oxides'', M.\,A.\,L. Marques, MORE 2010 - Meeting on Optical Response in Extended Systems, Vienna, Austria, 3-5/11/2010 (2010). \item[213] ``libxc - a library of exchange and correlation functionals'', M.\,A.\,L. Marques, ABINIT 2009 - 4th developer workshop, organized by P. Blaise et al., Autrans (France) 24-27/3/2009 (2009). \item[214] ``The frequency dependent Sterheimer equation in TDDFT'', M.\,A.\,L. Marques, 12th Nanoquanta Workshop on Electronic Excitations, organized by Valerio Olevano et al. Aussois, France, 18-22/07/2007 (2007). \item[215] ``Applications of TDDFT for finite systems'', M.\,A.\,L. Marques, Summer school on Ab-initio Many-Body Theory, organized by Angel Rubio, et al. San Sebastián, Spain, 22-29/07/2007 (2007). \item[216] ``The frequency dependent Sterheimer equation in TDDFT'', M.\,A.\,L. Marques, Time-Dependent Density Functional Theory - Gordon Research Conference, C. Ullrich and K. Burke (chairs), Colby College, Maine, 15-20/7/2007 (2007). \item[217] ``Absorption spectra of biological systems from TDDFT'', M.\,A.\,L. Marques, Psi-k Conference 2005, organized by R. Nieminen et al. Schwäbisch Gmünd, Germany. 17-21/09/2005 (2005). \item[218] ``Absorption spectra of biological systems from TDDFT'', M.\,A.\,L. Marques, Mini-workshop on TDDFT, organized by F. Nogueira. Departamento de Física da Universidade de Coimbra, Portugal, 6/5/2005 (2005). \item[219] ``Octopus: present, past, and future'', M.\,A.\,L. Marques, International Workshop on Time-Dependent Density Functional Theory, organized by M.\,A.\,L. Marques, F. Nogueira, and A. Rubio. Benasque, Spain, 09/09/2004 (2004). \item[220] ``Excited states dynamics in time-dependent density functional theory'', M.\,A.\,L. Marques, EXCITING meeting, organized by Niels E. Christensen. Aarhus, Denmark, 13-15/4/2004 (2004). \item[221] ``Describing linear and non-linear phenomena with time-dependent density functional theory'', M.\,A.\,L. Marques, Meeting of the SFB 450: Analysis and control of ultra-fast photo-induced reactions. Freie-Universität Berlin, Germany, 20/04/2004 (2004). \item[222] ``Absorption spectra of biological systems from TDDFT'', M.\,A.\,L. Marques, International Workshop on Computational Physics and Materials Science, organized by L. Reining, N. Vast, and V. Olevano. Gif sur Yvette, 8-10/1/2004 (2004). \item[223] ``Estudo de nanotubos de carbono sob tensão'', M.\,A.\,L. Marques, Quarto Fórum Internacional de Investigadores Portugueses, organized by Irene Fonseca et al. Coimbra, Portugal, 12/07/2004 (2004). \item[224] ``Bonds in motion - The time-dependent electron localization function'', M.\,A.\,L. Marques, T. Burnus, and E.\,K.\,U. Gross, EXC!TiNG workshop, organized by X. Gonze, G.-M. Rignanese and Y.-M. Niquet. Louvain-la-Neuve, Belgium, 14-16/4/2003 (2003). \subsection*{Oral} \item[225] ``Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides'', Fabio Trani, Julien Vidal, Fabien Bruneval, Miguel A. L. Marques, and Silvana Botti, TCM 2010 3nd International Symposium on Transparent Conductive Materials, 17 - 21 October, 2010 Analipsi / Hersonissos, Crete, Greece (2010). \item[226] ``Théorie de la fonctionnelle de la densité pour les supraconducteurs'', M.\,A.\,L. Marques, GDR-DFT - Fonctionnelle de la densité: de la molécule aux matériaux et systèmes complexes (2005). \item[227] ``Absorption spectra of biological systems from TDDFT'', M.\,A.\,L. Marques, X. Lopez, D. Varsano, A. Castro, and A. Rubio, NANOEXC2004, organized by M. Palummo, O. Pulci, and R. Del Sole. Acquafredda di Maratea, Italy, 22/09/2004 (2004). \item[228] ``The time-dependent electron localization function'', M.\,A.\,L. Marques, T. Burnus and E.\,K.\,U. Gross, 10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, organized by P. Geerlings, et al. Brussels, Belgium, 7-12/9/2003 (2003). \item[229] ``A first-principles tool for excited-state dynamics'', M.\,A.\,L. Marques A. Castro and A. Rubio, CECAM workshop Open Source Software for Microscopic Calculations, organized by X. Gonze, G. Zerah, K.\,W. Jacobsen, and K. Hinsen. Lyon, France, 19-21/6/2002 (2002). \subsection*{Poster} \item[230] ``Photoabsorption Spectra of Small Cationic Xenon Clusters from TDDFT'', M.\,J.\,T. Oliveira, F. Nogueira, M.\,A.\,L. Marques, Angel Rubio, 6th NQ-ETSF Young Researchers Meeting Berlin, June 2-6 (2009). \item[231] ``Functionals of the one-body reduced density matrix originating from the homogeneous electron gas'', N.\,N. Lathiotakis, N. Helbig, M.\,A.\,L. Marques, A. Zacarias, S. Sharma, E.\,K.\,U. Gross, 12th International Conference on the Applications of Density Functional Theory, organized by A. Bencini, et al. Amsterdam, The Netherlands, 26-30/08/2007 (2007). \item[232] ``Absorption spectra of fluorescent proteins using TDDFT'', M.\,A.\,L. Marques, Xabier Lopez, Alberto Castro, Angel Rubio, GDR-DFT - Fonctionnelle de la densité: de la molécule aux matériaux et systèmes complexes (2005). \item[233] ``Absorption spectra of protein chromophores'', M.\,A.\,L. Marques, A. Castro, and A. Rubio, EXC!TiNG Summer School, organized by T. Andersen. Riksgränsen, Sweden, 22-30/6/2003 (2003). \subsection*{Seminars} \item[234] ``Predicting new materials from first principles (and their properties)'', M.\,A.\,L. Marques, Nanobio Spectroscopy Group, San Sebastián, Spain, 03/06/2013 (2013). \item[235] ``Exchange-correlation functionals in DFT'', M.\,A.\,L. Marques, Second les Houches school in computational physics, les Houches, 20/06/2012 (2012). \item[236] ``Theoretical spectroscopy - from basic developments to real-world applications'', M.\,A.\,L. Marques, seminar at the Max-Planck-Institut für Festkörperforschung, 18/11/2010 (2010). \item[237] ``New and old functionals in density functional approaches'', M.\,A.\,L. Marques, Theory Seminars at Fritz-Haber Institut, Berlin, 22/07/10 (2010). \item[238] ``Density Functional Theory of Superconductivity'', M.\,A.\,L. Marques, Université Pierre et Marie Curie, Paris VI, France, 29/10/2004 (2004). \section*{Thesis} \item[239] ``Response Calculations within Time-Dependent Density Functional Theory'', M.\,A.\,L. Marques, Habilitation à Diriger des Recherches, Université Claude Bernard - Lyon 1 (2009). \item[240] ``Density functional theory for superconductors: exchange and correlation potentials for inhomogeneous systems'', M.\,A.\,L. Marques, Ph. D. thesis, University of Würzburg (2000). \section*{Report} \item[241] ``Scientific report of the international workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’'', C.\,L. Benavides-Riveros, E.\,K.\,U. Gross, M.\,A.\,L. Marques and C. Schilling, Psi-k Network \textbf{October} (2017). \section*{Other} \item[242] ``TDDFT in massively parallel computer architectures: the octopus project'', Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, Micael J.\,T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and M.\,A.\,L. Marques, PsiK newsletter, Scientific Highlight of the Month, April (2012). \item[243] ``Editorial: Time-dependent density-functional theory'', A. Rubio and M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{11}, 4436-4436 (2009). \item[244] ``Extensible and portable file format for electronic structure and crystallographic data'', X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M.\,A.\,L. Marques, V. Olevano, Y. Pouillon, M.\,J. Verstraete, PsiK newsletter, Scientific Highlight of the Month, October (2007). \item[245] ``Density functional theory for superconductors'', M. Lüders, M.\,A.\,L. Marques, A. Floris, G. Profeta, N.\,N. Lathiotakis, C. Franchini, A. Sanna, A. Continenza, S. Massidda, E.\,K.\,U. Gross, PsiK newsletter, Scientific Highlight of the Month, August (2006). \end{itemize} \end{document}