@article {2001|1520, title = {Lanthanide cation binding to a phosphoryl-calix{[}4]arene: the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations}, journal = {Phys. Chem. Chem. Phys.}, volume = {3}, number = {7}, year = {2001}, pages = {1317{\textendash}1325}, author = {Marc Baaden and Burgard, M and Boehme, C and Wipff, G} } @article {2001|1482, title = {TBP at the water-oil interface: The effect of TBP concentration and water acidity investigated by molecular dynamics simulations}, journal = {J. Phys. Chem. B}, volume = {105}, number = {45}, year = {2001}, month = {nov}, pages = {11131{\textendash}11141}, author = {Marc Baaden and Burgard, M and Wipff, G} } @article {2000|1490, title = {Cation coordination by calix{[}4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study}, journal = {Journal of the Chemical Society-perkin Transactions 2}, number = {7}, year = {2000}, pages = {1315{\textendash}1321}, author = {Marc Baaden and Wipff, G and Yaftian, MR and Burgard, M and Matt, D} }