Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach
Monard, G, Bernal-Uruchurtu, M. I, van der Vaart, A, Merz, K. M, Ruiz-López, M. F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.04.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.04.2005)
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Journal Article
Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols
Balta, B, Monard, G, Ruiz-López, M. F, Antoine, M, Gand, A, Boschi-Muller, S, Branlant, G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.06.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.06.2006)
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Journal Article
The structure of chlorophyll a-water complexes: insights from quantum chemistry calculations
Ben Fredj, A, Ben Lakhdar, Z, Ruiz-López, M F
Published in Chemical communications (Cambridge, England) (01.01.2008)
Published in Chemical communications (Cambridge, England) (01.01.2008)
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Journal Article
Ab Initio Analysis of Water-Assisted Reaction Mechanisms in Amide Hydrolysis
Antonczak, S, Ruiz-Lopez, M. F, Rivail, J. L
Published in Journal of the American Chemical Society (01.05.1994)
Published in Journal of the American Chemical Society (01.05.1994)
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Journal Article
Theoretical Study of the 1,3-Hydrogen Shift of Triazene in Water
Fdez. Galván, I, Aguilar, M. A, Ruiz-López, M. F
Published in The journal of physical chemistry. B (08.12.2005)
Published in The journal of physical chemistry. B (08.12.2005)
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Journal Article
Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals
Sirjean, B, Glaude, P. A, Ruiz-Lopèz, M. F, Fournet, R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.11.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.11.2008)
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Journal Article
Can semi-empirical models describe HCl dissociation in water?
Arillo-Flores, O. I., Ruiz-López, M. F., Bernal-Uruchurtu, M. I.
Published in Theoretical chemistry accounts (01.08.2007)
Published in Theoretical chemistry accounts (01.08.2007)
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Journal Article
Calibration of the Quantum/Classical Hamiltonian in Semiempirical QM/MM AM1 and PM3 Methods
Luque, F. J., Reuter, N., Cartier, A., Ruiz-López, M. F.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.11.2000)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.11.2000)
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Journal Article