Publications

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
J. Chem. Theory Comput., 2016, 12 (9), 4385–4389. DOI: 10.1021/acs.jctc.6b00470

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, S. Baroni
J. Chem. Theory Comput., 2016, 12 (9), 4423-4429. DOI: 10.1021/acs.jctc.6b00417

Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds
Z. J. Ying, V. Brosco, G. M. Lopez, D. Varsano, P. Gori-Giorgi, J. Lorenzana
Phys. Rev. B., 2016, 94 (7), 075154. DOI: 10.1103/PhysRevB.94.075154

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals
N. L. Nguyen, G. Borghi, A. Ferretti, N. Marzari
J. Chem. Theory Comput., 2016, 12 (8), 3948-3958. DOI: 10.1021/acs.jctc.6b00145

Anomalous Temperature Dependence of the Band Gap in Black Phosphorus
C. E. P. Villegas, A. R. Rocha, A. Marini
Nano Letters, 2016, 16 (8), 5095-5101. DOI: 10.1021/acs.nanolett.6b02035

Dielectrics in a time-dependent electric field: A real-time approach based on density-polarization functional theory
M. Gruning, D. Sangalli, C. Attaccalite
Phys. Rev. B., 2016, 94 (3), 035149. DOI: 10.1103/PhysRevB.94.035149

Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon
D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
Phys. Rev. B., 2016, 94 (19), 195205. DOI: 10.1103/PhysRevB.93.195205

Temperature-dependent excitonic effects in the optical properties of single-layer MoS2
A. Molina-Sanchez, M. Palummo, A. Marini, L. Wirtz
Phys. Rev. B., 2016, 94 (15), 155435. DOI: 10.1103/PhysRevB.93.155435

Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)
A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M. G. Betti
J. of Phys. Chem. C, 2016, 120 (13), 7323-7331. DOI: 10.1021/acs.jpcc.5b11884

Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz
P. M.M. C. de Melo, A. Marini
Phys. Rev. B., 2016, 93 (15), 155102. DOI: 10.1103/PhysRevB.93.155102

Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids
A. Gali, T. Demjan, M. Voros, G. Thiering, E. Cannuccia, A. Marini
Nature Comm., 2016, 7, 11327. DOI: 10.1038/ncomms11327

Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS2
E. E. A. Pogna, M. Marsili, D. De Fazio, S. Dal Conte, C. Manzoni, D. Sangalli, D. Yoon, A. Lombardo, A. C. Ferrari, A. Marini, G. Cerullo, D. Prezzi
ACS NANO, 2016, 10 (1), 1182-1188. DOI: 10.1021/acsnano.5b06488

Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Phys. Rev. B., 2015, 92 (20), 205304. DOI: 10.1103/PhysRevB.92.205304