29.3k citations · 30.1k across the 13 of their papers we have counts for
Showing 2009Show all
2 papers · 1 filter
cond-mat.mtrl-sci2009★ 40 cited
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…
cond-mat.mtrl-sci2009★ 29.3k cited
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…