Effects of G-Quadruplex Topology on Electronic Transfer Integrals
Effects of G-Quadruplex Topology on Electronic Transfer Integrals
W. Sun, D. Varsano, R. Di Felice
Nanomaterials, 2016, 6, 184 10.3390/nano6100184
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, S. Baroni
J. Chem. Theory and Computation, 2016, 12 (9), pp 4423-4429. 10.1021/acs.jctc.6b00417
Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds
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
Physical Review B, 2016, 94 (7). 10.1103/PhysRevB.94.075154
First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra
First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Physical Review B, 2016, 94, 245303. 10.1103/PhysRevB.94.245303
Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS
Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS
C. E. P. Villegas, A. R. Rocha, A. Marini
Physical Review B, 2016, 94, 134306. 10.1103/PhysRevB.94.134306
Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
Journal of Chemical Theory and Computation, 2016, 12 (9), 4385–4389. 10.1021/acs.jctc.6b00470
Theoretical description of protein field effects on electronic excitations of biological chromophores
Theoretical description of protein field effects on electronic excitations of biological chromophores
D. Varsano, S. Caprasecca, E. Coccia
Journal of Physics: Condensed Matter, 2016, 29, 13002. 10.1088/0953-8984/29/1/013002
Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon
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. 10.1103/PhysRevB.93.195205
Temperature-dependent excitonic effects in the optical properties of single-layer MoS2
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. 10.1103/PhysRevB.93.155435
Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)
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. 120 (13), 7323-7331 (2016). 10.1021/acs.jpcc.5b11884