 | 2012 |
| 6 |  | Casper Steinmann,
Mikael W. Ibsen,
Anne S. Hansen,
Jan H. Jensen:
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
CoRR abs/1205.5025: (2012) |
| 2010 |
| 5 |  | Hui Li,
Dmitri G. Fedorov,
Takeshi Nagata,
Kazuo Kitaura,
Jan H. Jensen,
Mark S. Gordon:
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
Journal of Computational Chemistry 31(4): 778-790 (2010) |
| 2007 |
| 4 |  | Todd J. Dolinsky,
Paul Czodrowski,
Hui Li,
Jens E. Nielsen,
Jan H. Jensen,
Gerhard Klebe,
Nathan A. Baker:
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations.
Nucleic Acids Research 35(Web-Server-Issue): 522-525 (2007) |
| 2006 |
| 3 |  | Dmitri G. Fedorov,
Kazuo Kitaura,
Hui Li,
Jan H. Jensen,
Mark S. Gordon:
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).
Journal of Computational Chemistry 27(8): 976-985 (2006) |
| 2004 |
| 2 |  | Hui Li,
Jan H. Jensen:
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation.
Journal of Computational Chemistry 25(12): 1449-1462 (2004) |
| 2003 |
| 1 |  | Pablo A. Molina,
Hui Li,
Jan H. Jensen:
Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations.
Journal of Computational Chemistry 24(16): 1971-1979 (2003) |