Authors:
Golebiowski, J
Lamare, V
Martins-Costa, MTC
Millot, C
Ruiz-Lopez, MF
Citation: J. Golebiowski et al., Role of electronic polarization on the liquid phase affinity of calixarene-crown-ethers towards alkali cations: a QM/MM molecular dynamics simulation, CHEM PHYS, 272(1), 2001, pp. 47-59
Authors:
Bouchy, A
Martins-Costa, MTC
Millot, C
Ruiz-Lopez, MF
Citation: A. Bouchy et al., Molecular dynamics simulation of carbonyl oxide in acetonitrile using combined DFT/MM potentials, J MOL ST-TH, 536(1), 2001, pp. 1-7
Authors:
Bernal-Uruchurtu, MI
Martins-Costa, MTC
Millot, C
Ruiz-Lopez, MF
Citation: Mi. Bernal-uruchurtu et al., Improving description of hydrogen bonds at the semiempirical level: Water-water interactions as test case, J COMPUT CH, 21(7), 2000, pp. 572-581