PUBLICATIONS

2000

G. Van Lier, C. Van Alsenoy, V. Van Doren, P. Geerlings, Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene, Chem. Phys. Lett. 2000, 326, 181-185. doi:10.1016/S0009-2614(00)00764-8

F. Tielens, W. Langenaeker, A. R. Ocakoglu, P. Geerlings, Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites, J. Comput. Chem. 2000, 21, 909-922. doi:10.1002/1096-987X(200008)21:11909::AID-JCC1>3.0.CO;2-6

F. Tielens, W. Langenaeker, P. Geerlings, Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites, J. Mol. Struct. : THEOCHEM 2000, 496, 153-162. doi:10.1016/S0166-1280(99)00178-5

M. Manoharan, F. De Proft, P. Geerlings, Aromaticity Interplay between Quinodimethanes and C60 in Diels−Alder Reactions: Insights from a Theoretical Study, J. Org. Chem. 2000, 65, 6132-6137. doi:10.1021/jo000588s

M. Manoharan, F. De Proft, P. Geerlings, A computational study of aromaticity-controlled Diels-Alder reactions, J. Chem. Soc., Perkin Trans. 2 2000, 1767-1773. doi:10.1039/b002344m

M. Manoharan, F. De Proft, P. Geerlings, Enhanced Aromaticity of the Transition Structures for the Diels−Alder Reactions of Quinodimethanes: Evidence from ab Initio and DFT Computations, J. Org. Chem. 2000, 65, 7971-7976. doi:10.1021/jo001156k

M. Manoharan, Predicting Efficient C60 Epoxidation and Viable Multiple Oxide Formation by Theoretical Study, J. Org. Chem. 2000, 65, 1093-1098. doi:10.1021/jo9915527

S. Liu, F. De Proft, A. Nagy, R. G. Parr, Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density, Advances in Quantum Chemistry 2000, 77-91. doi:10.1016/S0065-3276(08)60479-7

P. Geerlings, F. De Proft, HSAB principle: Applications of its global and local forms in organic chemistry, Int. J. Quantum Chem. 2000, 80, 227-235. doi:10.1002/1097-461X(2000)80:2227::AID-QUA17>3.0.CO;2-N

F. De Proft, F. Tielens, P. Geerlings, Performance and basis set dependence of density functional theory dipole and quadrupole moments, J. Mol. Struct. : THEOCHEM 2000, 506, 1-8. doi:10.1016/S0166-1280(00)00397-3