Publications

2021

K. Lively, G. Albareda, S.A. Sato, A. Kelly, A. Rubio; Simulating Vibronic Spectra without Born-Oppenheimer Surfaces, , 3074-3081. 10.1021/acs.jpclett.1c00073
S. Puebla, R. D’Agosta, G. Sanchez-Santolino, R. Frisenda, C. Munuera, A. Castellanos-Gomez; In-plane anisotropic optical and mechanical properties of two-dimensional MoO3, 5, 37. 10.1038/s41699-021-00220-5
H.-C. Wang, J. Schmidt, S. Botti, M.A.L. Marques; A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites, 9, 8501-8513. 10.1039/d0ta10781f
Wahib Aggoune, Klaus Irmscher, Dmitrii Nabok, Cecilia Vona; Fingerprints of optical absorption in the perovskite LaInO3: Insight from many-body theory and experiment, PHYSICAL REVIEW B 103, 115105. 10.1103/PhysRevB.103.115105
E. Molteni, G. Onida, M. Ceccarelli, G. Cappellini; Ab initio spectroscopic investigation of pharmacologically relevant chiral molecules: The cases of avibactam, cephems, and idelalisib as benchmarks for antibiotics and anticancer drugs, 13, 601. 10.3390/sym13040601
Pin-Cheng Lin, Renan Villarreal, Simona Achilli, Harsh Bana; Doping Graphene with Substitutional Mn, ACS NANO 15, 5449-5458. 10.1021/acsnano.1c00139
Alejandro Paz, Angel Rubio; Hydrated Alkali Atoms on Copper(111): A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C 125, 3868-3879. 10.1021/acs.jpcc.0c10061
N.D. Woods, M.T. Entwistle, R.W. Godby; Insights from exact exchange-correlation kernels, 103, 125155. 10.1103/PhysRevB.103.125155
F. Orlando, G. Fratesi, G. Onida, S. Achilli; Tailoring the magnetic ordering of the Cr4O5/Fe(001) surfaceviaa controlled adsorption of C60organic molecules, 23, 7948-7954. 10.1039/d0cp05848c
P. Borlido, M.A.L. Marques, S. Botti; A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon, 10.1021/acs.jpcc.0c10753
Maria Hellgren, Lucas Baguet, Matteo Calandra, Mauri; Electronic structure of TiSe2 from a quasi-self-consistent G(0)W(0) approach, PHYSICAL REVIEW B 103, 075101. 10.1103/PhysRevB.103.075101
V. Dovale-Farelo, P. Tavadze, M.J. Verstraete, A. Bautista-Hernández, A.H. Romero; Exploring the elastic and electronic properties of chromium molybdenum diboride alloys, Journal of Alloys and Compounds 866, 158885. 10.1016/j.jallcom.2021.158885
J. Shi, E. Fonda, S. Botti, M.A.L. Marques, T. Shinmei, T. Irifune, A.-M. Flank, P. Lagarde, A. Polian, J.-P. Itié, A. San-Miguel; Halogen molecular modifications at high pressure: The case of iodine, Physical Chemistry Chemical Physics 23, 3321-3326. 10.1039/d0cp05942k
T. Sohier, M. Gibertini, M.J. Verstraete; Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors, Physical Review Materials 5, 024004. 10.1103/PhysRevMaterials.5.024004
X. He, N. Helbig, M.J. Verstraete, E. Bousquet; TB2J: A python package for computing magnetic interaction parameters, 264, 107938. 10.1016/j.cpc.2021.107938
Y. Wang, T. Sohier, K. Watanabe, T. Taniguchi, M.J. Verstraete, E. Tutuc; Electron mobility in monolayer WS2encapsulated in hexagonal boron-nitride, 118, 0039766. 10.1063/5.0039766
J. Jornet-Somoza, F. Cosi, M. Fumanal, M. Deumal; Disentangling the magnetic dimensionality of an alleged magnetically isolated cuprate spin-ladder CuHpCl system: a long-lasting issue, Dalton Transactions 50, 1754-1765. 10.1039/d0dt03499a
Arjan Berger, Pierre-Francois Loos, Pina Romaniello; Potential Energy Surfaces without Unphysical Discontinuities: The Coulomb Hole Plus Screened Exchange Approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17, 191-200. 10.1021/acs.jctc.0c00896
M. Hellgren, L. Baguet, M. Calandra, F. Mauri, L. Wirtz; Electronic structure of TiSe2 from a quasi-self-consistent G0W0 approach, 103, 075101. 10.1103/PhysRevB.103.075101
L. Sun, M.A.L. Marques, S. Botti; Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction, 12, 811. 10.1038/s41467-020-20855-0

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