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Spin Channels in Functionalized Graphene Nanoribbons
Giovanni Cantele, Young-Su Lee, Domenico Ninno +1
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompas…
NMR shifts for polycyclic aromatic hydrocarbons from first-principles
T. Thonhauser, D. Ceresoli, N. Marzari
We present first-principles, density-functional theory calculations of the NMR chemical shifts for polycyclic aromatic hydrocarbons, starting with benzene and increasing sizes up t…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…
Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited
I. Dabo, M. Cococcioni, N. Marzari
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, whi…