검색결과 : 6건
| No. | Article |
|---|---|
| 1 |
The electronegativity equalization method I: Parametrization and validation for atomic charge calculations Bultinck P, Langenaeker W, Lahorte P, De Proft F, Geerlings P, Waroquier M, Tollenaere JP Journal of Physical Chemistry A, 106(34), 7887, 2002 |
| 2 |
The electronegativity equalization method II: Applicability of different atomic charge schemes Bultinck P, Langenaeker W, Lahorte P, De Proft F, Geerlings P, Van Alsenoy C, Tollenaere JP Journal of Physical Chemistry A, 106(34), 7895, 2002 |
| 3 |
Tentative structures for the radiation-induced radicals in crystalline beta-D-fructose using density functional theory Pauwels E, Lahorte P, Vanhaelewyn G, Callens F, De Proft F, Geerlings P, Waroquier M Journal of Physical Chemistry A, 106(51), 12340, 2002 |
| 4 |
Density functional calculations on alanine-derived radicals: Influence of molecular environment on EPR hyperfine coupling constants Pauwels E, Van Speybroeck V, Lahorte P, Waroquier M Journal of Physical Chemistry A, 105(38), 8794, 2001 |
| 5 |
A density functional study of hyperfine coupling constants in steroid radicals Lahorte P, De Proft F, Callens F, Geerlings P, Mondelaers W Journal of Physical Chemistry A, 103(50), 11130, 1999 |
| 6 |
Density functional calculations of hyperfine coupling constants in alanine-derived radicals Lahorte P, De Proft F, Vanhaelewyn G, Masschaele B, Cauwels P, Callens F, Geerlings P, Mondelaers W Journal of Physical Chemistry A, 103(33), 6650, 1999 |