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2015 [LaTeX]

Papers

International Journals

1 - Prediction of Stable Nitride Perovskites
R. Sarmiento-Pérez, T.F.T. Cerqueira, Sabine Körbel, Silvana Botti, and M.A.L. Marques
Chem. Mater. 27, 5957-5963 (2015)

2 - Superconductivity in an expanded phase of ZnO: an ab initio study
D. Hapiuk, M.A.L. Marques, P. Mélinon, J. A. Flores-Livas, S. Botti, and B. Masenelli
New J. Phys. 17, 043034 (2015)

3 - Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
S. Rigamonti, S. Botti, V. Veniard, C. Draxl, L. Reining, and F. Sottile
Phys. Rev. Lett. 114, 146402 (2015)

4 - Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N. Lathiotakis, M.A.L. Marques, and Nicole Helbig
J. Chem. Phys. 142, 154108 (2015)

5 - 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, and M.A.L. Marques
J. Chem. Phys. 142, 024710 (2015)

6 - 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. 11, 3955-3960 (2015)

7 - 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. 27, 4562-4573 (2015)

8 - Detection of novel Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 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. 107, 172102 (2015)

9 - Quasipinning and selection rules for excitations in atoms and molecules
C.L. Benavides-Riveros, and M. Springborg
Phys. Rev. A 92, 012512 (2015)

10 - 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 91, 075134 (2015)

11 - Optimized Exchange and Correlation Functional for the Calculation of Energies of Formation
R. Sarmiento-Pérez, S. Botti, and M.A.L. Marques
J. Chem. Theory Comput. 11, 3844-3850 (2015)

12 - 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. 17, 31371-31396 (2015)

13 - Low-density silicon allotropes for photovoltaic applications
Maximilian Amsler, Silvana Botti, M.A.L. Marques, Thomas J. Lenosky, and Stefan Goedecker
Phys. Rev. B 92, 014101 (2015)

14 - 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. 17, 26599-26606 (2015)

Thesis

15 - Disentangling the marginal problem in quantum chemistry
C.L. Benavides-Riveros
PhD thesis, Universidad de Zaragoza (2015)