| 2008 |
|---|
| 3 | EE | Juan Torras,
Gustavo de M. Seabra,
Erik Deumens,
S. B. Trickey,
Adrian E. Roitberg:
A versatile AMBER-Gaussian QM/MM interface through PUPIL.
Journal of Computational Chemistry 29(10): 1564-1573 (2008) |
| 2007 |
|---|
| 2 | EE | Juan Torras,
Yao He,
Chao Cao,
Krishna Muralidharan,
Erik Deumens,
H.-P. Cheng,
S. B. Trickey:
PUPIL: A systematic approach to software integration in multi-scale simulations.
Computer Physics Communications 177(3): 265-279 (2007) |
| 2002 |
|---|
| 1 | EE | Denis Jacquemin,
Benoît Champagne,
Jean-Marie André,
Erik Deumens,
Yngve Öhrn:
Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems.
Journal of Computational Chemistry 23(15): 1430-1444 (2002) |
