Sfoglia per Titolo
First-principle theory of correlated transport through nano-junctions
2005 Ferretti, Andrea; Calzolari, Arrigo; Di Felice, Rosa; Manghi, Franca; M. J., Caldas; M., Buongiorno Nardelli; Molinari, Elisa
First-principles approach for the calculation of optical properties of one-dimensional systems with helical symmetry: The case of carbon nanotubes
2005 E., Chang; G., Bussi; Ruini, Alice; Molinari, Elisa
First-principles calculation of x-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
2012 L., Pardini; V., Bellini; Manghi, Franca
First-principles calculations of dynamical Born effective charges, quadrupoles, and higher order terms from the charge response in large semiconducting and metallic systems
2024 Macheda, F.; Barone, P.; Mauri, F.
First-principles calculations of electronic coupling effects in silicon nanocrystals: Influence on near band-edge states and on carrier multiplication processes
2016 Marri, Ivan; Govoni, Marco; Ossicini, Stefano
First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO2to/ from the C-Cluster
2021 Breglia, R.; Arrigoni, F.; Sensi, M.; Greco, C.; Fantucci, P.; De Gioia, L.; Bruschi, M.
First-principles comparative study on the interlayer adhesion and shear strength of transition-metal dichalcogenides and graphene
2015 Levita, Giacomo; Molinari, Elisa; Polcar, Tomas; Righi, Maria Clelia
First-principles DFT calculations of Electron Transfer rates in Azurin Dimers
2006 Migliore, Agostino; S., Corni; Di Felice, Rosa; Molinari, Elisa
First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re
2022 Wolverson, Daniel; Smith, Benjamin; Da Como, Enrico; Sayers, Charles; Wan, Gary; Pasquali, Luca; Cattelan, Mattia
First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation
2025 Jin, Yu; Park, Jinsoo; Mcmillan, Marquis M.; Donghyon Ohm, Daniel; Barnes, Corrie; Pingault, Benjamin; Egerstrom, Christopher; Huang, Benchen; Govoni, Marco; Joseph Heremans, F.; Awschalom, David D.; Galli, Giulia
First-Principles Insights into the Structural and Electronic Properties of Polytetrafluoroethylene in Its High-Pressure Phase (Form III)
2019 Fatti, Giulio; Righi, M. C.; Dini, Daniele; Ciniero, Alessandra
First-principles investigation of functionalization-defects on silicon surfaces
2006 C. S., Cucinotta; B., Bonferroni; Ferretti, Andrea; Ruini, Alice; M. J., Caldas; Molinari, Elisa
First-principles optical properties of Si/CaF2 multiple quantum wells
1998 Degoli, Elena; Ossicini, Stefano
First-principles optical properties of silicon and germanium nanowires
2007 M., Bruno; M., Palummo; Ossicini, Stefano; R., Del Sole
First-principles predictions of Hall and drift mobilities in semiconductors
2021 Ponce, S.; Macheda, F.; Margine, E. R.; Marzari, N.; Bonini, N.; Giustino, F.
First-principles simulation of phosphorus-selenium systems
1996 A., Sergi; Ferrario, Mauro; F., Buda; Ir, Mcdonald
First-Principles Simulations of Functional Materials for Energy Conversion
2017 Williams, Timothy J.; Balakrishnan, Ramesh; Zheng, Huihuo; Knight, Christopher; Govoni, Marco; Galli, Giulia; Gygi, Francois
First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass
2012 Pedone, Alfonso; Gambuzzi, Elisa; Malavasi, Gianluca; Menziani, Maria Cristina
First-principles studies of strongly correlated states in defect spin qubits in diamond
2020 Ma, He; Sheng, Nan; Govoni, Marco; Galli, Giulia
First-principles study of electronic transport and structural properties of Cu12Sb4 S13 in its high-temperature phase
2020 Di Paola, C.; Macheda, F.; Laricchia, S.; Weber, C.; Bonini, N.
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