207 citations · 940 across the 27 of their papers we have counts for
Showing 2016 · physics.chem-phShow all
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physics.chem-ph2016
Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes
Shulai Lei, Shujuan Li, Burkhard Schmidt +1
The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNTs) is investigated by an incremental density-fitting…
physics.chem-ph2016★ 113 cited
ORBKIT - A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum Chemical Wavefunction Data
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay +3
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of el…