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Golebiowski, J
Lamare, V
Martins-Costa, MTC
Millot, C
Ruiz-Lopez, MF
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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
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Citation: S. Chalmet et al., A QM/MM/continuum model for computations in solution: Comparison with QM/MM molecular dynamics simulations, INT J QUANT, 84(5), 2001, pp. 559-564
Authors:
Tortonda, FR
Silla, E
Tunon, I
Rinaldi, D
Ruiz-Lopez, MF
Citation: Fr. Tortonda et al., Intramolecular proton transfer of serine in aqueous solution. Mechanism and energetics, THEOR CH AC, 104(2), 2000, pp. 89-95
Authors:
Luque, FJ
Reuter, N
Cartier, A
Ruiz-Lopez, MF
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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
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Citation: S. Chalmet et Mf. Ruiz-lopez, New approaches to the description of short-range repulsion interactions inhybrid quantum/classical systems, CHEM P LETT, 329(1-2), 2000, pp. 154-159
Citation: P. Aplincourt et Mf. Ruiz-lopez, Theoretical investigation of reaction mechanisms for carboxylic acid formation in the atmosphere, J AM CHEM S, 122(37), 2000, pp. 8990-8997
Citation: L. Petitjean et al., Theoretical study of the mechanisms of ethylene polymerization with metallocene-type catalysts, J PHYS CH B, 103(1), 1999, pp. 27-35
Authors:
Pitarch, J
Pascual-Ahuir, JL
Silla, E
Tunon, I
Ruiz-Lopez, MF
Millot, C
Bertran, J
Citation: J. Pitarch et al., Molecular dynamics simulation in aqueous solution of N-methylazetidinone as a model of beta-lactam antibiotics, THEOR CH AC, 101(5), 1999, pp. 336-342
Authors:
Li, GS
Costa, MTCM
Millot, C
Ruiz-Lopez, MF
Citation: Gs. Li et al., Effect of solvent fluctuations on proton transfer dynamics: a hybrid AM1/MM molecular dynamics simulation on the [H3N-H-NH3](+) system, CHEM PHYS, 240(1-2), 1999, pp. 93-99
Authors:
Pitarch, J
Pascual-Ahuir, JL
Silla, E
Tunon, I
Ruiz-Lopez, MF
Citation: J. Pitarch et al., Modeling beta-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods, J COMPUT CH, 20(13), 1999, pp. 1401-1411
Citation: S. Chalmet et Mf. Ruiz-lopez, Molecular dynamics simulation of formamide in water using density functional theory and classical potentials, J CHEM PHYS, 111(3), 1999, pp. 1117-1125
Citation: L. Salvatella et Mf. Ruiz-lopez, A density functional study on the coordination of aldehydes to N-sulfonyl 1,3,2-oxazaborolidin-5-one, J AM CHEM S, 121(46), 1999, pp. 10772-10780
Authors:
Ruiz-Lopez, MF
Oliva, A
Tunon, I
Bertran, J
Citation: Mf. Ruiz-lopez et al., Self-consistent reaction field calculations of nonequilibrium solvent effects on proton transfer processes through low-barrier hydrogen bonds, J PHYS CH A, 102(52), 1998, pp. 10728-10735