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2014 [LaTeX]

Books

Edited

1 - First Principles Approaches to Spectroscopic Properties of Complex Materials
C. Di Valentin, S. Botti, and M. Cococcioni (Eds.)
Topics in Current Chemistry (Springer-Verlag Berlin Heidelberg) 347 (2014)

Papers

International Journals

2 - Density-functional tight-binding study of the collapse of Carbon Nanotubes under hydrostatic pressure
T.F.T. Cerqueira, S. Botti, A. San Miguel, and M.A.L. Marques
Carbon 69, 355-360 (2014)

3 - 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. 112, 199801 (2014)

4 - Ab initio calculations of the ground and excited states of the YN molecule including spin-orbit effects
A. Farhat, M.A.L. Marques, and S.N. Abdul-Al
Chem. Phys. 429, 33-43 (2014)

5 - Band alignment and local structure of CIGS alloys from combining X-ray absorption spectroscopy and ab initio calculations
R. Sarmiento-Pérez, S. Botti, C.S. Schnohr, I. Lauermann, A. Rubio, and B. Johnson
J. Appl. Phys. 116, 093703 (2014)

6 - 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. 10, 1837-1842 (2014)

7 - 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, and S. Botti
J. Chem. Theory Comput. 10, 3934-3943 (2014)

8 - Entanglement in N-harmonium: bosons and fermions
C.L. Benavides-Riveros, I.V. Toranzo, and J.S. Dehesa
J. Phys. B: At. Mol. Opt. Phys. 47, 195503 (2014)

9 - Why doubly excited determinants govern configuration interaction calculations of electron correlations
C.L. Benavides-Riveros, J.M. Gracia-Bondía, and M. Springborg
arXiv:1409.6435 (2014)

10 - 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 89, 064305 (2014)

11 - Novel structural motif in low energy phases of NaSc(BH4)4
T. D. Huan, M. Amsler, S. Botti, M.A.L. Marques, and S. Goedecker
J. Chem. Phys. 140, 124708 (2014)

12 - 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. 10, 5625-5629 (2014)