Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling

von Martins-Costa, Marilia T C
Veröffentlicht in: Journal of computational chemistry (2017)

Dipole and quadrupole polarizabilities of the water molecule as a function of geometry

von Loboda, Oleksandr
Veröffentlicht in: Journal of computational chemistry (2016)

Electrostatic component of solvation comparison of SCRF continuum models

von Curutchet, Carles
Veröffentlicht in: Journal of computational chemistry (2003)

Rb(+)/Cs(+) selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study

von Golebiowski, Jérôme
Veröffentlicht in: Journal of computational chemistry (2002)