검색결과 : 4건
| No. | Article |
|---|---|
| 1 |
Determination of the stereochemistry of 3-hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine by vibrational circular dichroism and the effect of DFT integration grids Kuppens T, Langenaeker W, Tollenaere JP, Bultinck P Journal of Physical Chemistry A, 107(4), 542, 2003 |
| 2 |
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 |
| 3 |
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 |
| 4 |
Systematic study of the quality of various quantum similarity descriptors. Use of the autocorrelation function and principal component analysis Boon G, Langenaeker W, De Proft F, De Winter H, Tollenaere JP, Geerlings P Journal of Physical Chemistry A, 105(38), 8805, 2001 |