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Results:
1-24
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Results: 24
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:
Petitjean, L
Pattou, D
Ruiz-Lopez, MF
Citation: L. Petitjean et al., Theoretical study of selectivity mechanisms in propylene polymerization with metallocene catalysts, J MOL ST-TH, 541, 2001, pp. 227-235
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:
Petitjean, L
Pattou, D
Ruiz-Lopez, MF
Citation: L. Petitjean et al., Theoretical study of hydrogenolysis termination processes in ethylene polymerization, TETRAHEDRON, 57(14), 2001, pp. 2769-2774
Authors:
Chalmet, S
Ruiz-Lopez, MF
Citation: S. Chalmet et Mf. Ruiz-lopez, The reaction field of a water molecule in liquid water: Comparison of different quantum/classical models, J CHEM PHYS, 115(11), 2001, pp. 5220-5227
Authors:
Chalmet, S
Rinaldi, D
Ruiz-Lopez, MF
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:
Golebiowski, J
Lamare, V
Ruiz-Lopez, MF
Citation: J. Golebiowski et al., Quantum chemical calculations on alkali metal complexes, CALIXARENES 2001, 2001, pp. 334-345
Authors:
Selcuki, C
Aviyente, V
Aplincourt, P
Ruiz-Lopez, MF
Citation: C. Selcuki et al., Effect of solvation on ozonolysis reaction intermediates and transition states, J MOL MODEL, 6(12), 2000, pp. 608-617
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
Citation: Fj. Luque et al., Calibration of the quantum/classical Hamiltonian in semiempirical QM/MM AM1 and PM3 methods, J PHYS CH A, 104(46), 2000, pp. 10923-10931
Authors:
Aplincourt, P
Ruiz-Lopez, MF
Citation: P. Aplincourt et Mf. Ruiz-lopez, Theoretical study of formic acid anhydride formation from carbonyl oxide in the atmosphere, J PHYS CH A, 104(2), 2000, pp. 380-388
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
Authors:
Bernal-Uruchurtu, MI
Ruiz-Lopez, MF
Citation: Mi. Bernal-uruchurtu et Mf. Ruiz-lopez, Basic ideas for the correction of semiempirical methods describing H-bonded systems, CHEM P LETT, 330(1-2), 2000, pp. 118-124
Authors:
Chalmet, S
Ruiz-Lopez, MF
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
Authors:
Tunon, I
Silla, E
Ruiz-Lopez, MF
Citation: I. Tunon et al., On the tautomerization process of glycine in aqueous solution, CHEM P LETT, 321(5-6), 2000, pp. 433-437
Authors:
Aplincourt, P
Ruiz-Lopez, MF
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
Authors:
Petitjean, L
Pattou, D
Ruiz-Lopez, MF
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
Authors:
Aplincourt, P
Ruiz-Lopez, MF
Assfeld, X
Bohr, F
Citation: P. Aplincourt et al., Structure of isolated and solvated peroxyl radicals, J COMPUT CH, 20(10), 1999, pp. 1039-1048
Authors:
Chalmet, S
Ruiz-Lopez, MF
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
A density functional study on the coordination of aldehydes to N-sulfonyl 1,3,2-oxazaborolidin-5-one
Authors:
Salvatella, L
Ruiz-Lopez, MF
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
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