검색결과 : 11건
| No. | Article |
|---|---|
| 1 |
EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule Glaesemann KR, Govind N, Krishnamoorthy S, Kowalski K Journal of Physical Chemistry A, 114(33), 8764, 2010 |
| 2 |
On the Ordering of Orbital Energies in High-Spin ROHF Glaesemann KR, Schmidt MW Journal of Physical Chemistry A, 114(33), 8772, 2010 |
| 3 |
Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab Initio Electronic Structure Theory Bylaska EJ, Glaesemann KR, Felmy AR, Vasiliu M, Dixon DA, Tratnyek PG Journal of Physical Chemistry A, 114(46), 12269, 2010 |
| 4 |
A path integral approach to molecular thermochemistry Glaesemann KR, Fried LE Journal of Chemical Physics, 118(4), 1596, 2003 |
| 5 |
An improved thermodynamic energy estimator for path integral simulations Glaesemann KR, Fried LE Journal of Chemical Physics, 116(14), 5951, 2002 |
| 6 |
Improved heat capacity estimator for path integral simulations Glaesemann KR, Fried LE Journal of Chemical Physics, 117(7), 3020, 2002 |
| 7 |
Auxiliary basis sets for grid-free density functional theory Glaesemann KR, Gordon MS Journal of Chemical Physics, 112(24), 10738, 2000 |
| 8 |
Ab initio calculations of reactive pathways for alpha-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (alpha-HMX) Lewis JP, Glaesemann KR, VanOpdorp K, Voth GA Journal of Physical Chemistry A, 104(48), 11384, 2000 |
| 9 |
A natural orbital diagnostic for multiconfigurational character in correlated wave functions Gordon MS, Schmidt MW, Chaban GM, Glaesemann KR, Stevens WJ, Gonzalez C Journal of Chemical Physics, 110(9), 4199, 1999 |
| 10 |
Evaluation of gradient corrections in grid-free density functional theory Glaesemann KR, Gordon MS Journal of Chemical Physics, 110(13), 6580, 1999 |