Tolosa Arroyo, S., Hidalgo Garcia, A., Sansón Martín, J.A. (2008) Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation. Chemical Physics, 353. 73-78 doi:10.1016/j.chemphys.2008.07.023

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Reference Type	Journal (article/letter/editorial)
Title	Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation
Journal	Chemical Physics
Authors	Tolosa Arroyo, S.		Author
	Hidalgo Garcia, A.		Author
	Sansón Martín, J.A.		Author
Year	2008 (November)	Volume	353
Publisher	Elsevier BV
DOI	doi:10.1016/j.chemphys.2008.07.023Search in ResearchGate
	Generate Citation Formats
Mindat Ref. ID	5961791	Long-form Identifier	mindat:1:5:5961791:8
GUID	0
Full Reference	Tolosa Arroyo, S., Hidalgo Garcia, A., Sansón Martín, J.A. (2008) Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation. Chemical Physics, 353. 73-78 doi:10.1016/j.chemphys.2008.07.023
Plain Text	Tolosa Arroyo, S., Hidalgo Garcia, A., Sansón Martín, J.A. (2008) Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation. Chemical Physics, 353. 73-78 doi:10.1016/j.chemphys.2008.07.023
In	(n.d.) Chemical Physics Vol. 353. Elsevier BV

	Tolosa Arroyo, S., Corchado Martin-Romo, J. C., Hidalgo Garcia, A., Sansón Martín, J. A. (2007) Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves. The Journal of Physical Chemistry A, 111 (51). 13515-13520 doi:10.1021/jp0757661
	Arroyo, S. Tolosa, Martín, J.A. Sansón, García, A. Hidalgo (2005) Theoretical–experimental study of the solvation enthalpy of acetone in dilute aqueous solution. Chemical Physics, 315. 76-80 doi:10.1016/j.chemphys.2005.03.023
	Arroyo, S. Tolosa, Sansón Martín, J.A., Hidalgo García, A. (2006) Molecular dynamics simulation of acetamide solvation using interaction energy components: Application to structural and energy properties. Chemical Physics, 327. 187-192 doi:10.1016/j.chemphys.2006.04.018
	Arroyo, S. Tolosa, Martín, J. A. Sansón, García, A. Hidalgo (2005) Molecular Dynamics Simulation of Aqueous Solutions Using Interaction Energy Components: Application to the Solvation Gibbs Energy. Journal of Solution Chemistry, 34 (4) 407-414 doi:10.1007/s10953-005-5191-9
	Tolosa, S., Sansón, J.A. (1997) MD study of an infinitely dilute aqueous solution of formaldehyde using different ab initio potentials. Chemical Physics, 223. 251-257 doi:10.1016/s0301-0104(97)00235-8
	Tolosa, Santiago, Hidalgo, Antonio, Sansón, Jorge A. (2012) Amino Acid Tautomerization Reactions in Aqueous Solution via Concerted and Assisted Mechanisms Using Free Energy Curves from MD Simulation. The Journal of Physical Chemistry B, 116 (43). 13033-13044 doi:10.1021/jp307391s
	Tolosa, S., Hidalgo, A., Sansón, J.A. (2000) Thermodynamic, structural, and dynamic study of the N–H⋯OC hydrogen bond association in aqueous solution. Chemical Physics, 255. 73-84 doi:10.1016/s0301-0104(00)00053-7
	Tolosa Arroyo, S., Sansón Martı́n, J.A., Hidalgo Garcı́a, A. (2002) The N–H⋯OC proton transfer in aqueous solution: a suitable procedure for extracting atomic charges. Chemical Physics Letters, 357. 279-286 doi:10.1016/s0009-2614(02)00523-7
	Arroyo, S. Tolosa, Martín, J. A. Sansón, García, A. Hidalgo (2007) Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute−Solvent Interaction Energy Components. The Journal of Physical Chemistry A, 111 (2). 339-344 doi:10.1021/jp065797g
	Arroyo, S.Tolosa, Sansón Martı́n, J.A., Garcı́a, A.Hidalgo (2001) Study of the N–H⋯OC proton transfer reaction in aqueous solution using classical free energy curves. Chemical Physics, 265. 207-215 doi:10.1016/s0301-0104(01)00282-8
	Tolosa Arroyo, S, Sansón Martı́n, J.A, Hidalgo Garcı́a, A (2003) Thermodynamic and dielectric properties of aqueous solutions using ESIE charges to describe small solutes. Chemical Physics, 293. 193-202 doi:10.1016/s0301-0104(03)00313-6

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Tolosa Arroyo, S., Hidalgo Garcia, A., Sansón Martín, J.A. (2008) Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation. Chemical Physics, 353. 73-78 doi:10.1016/j.chemphys.2008.07.023

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