Nuclear Spin Relaxation in Liquids: Theory, Experiments, and Applications, Series in Chemical Physics, vol.2, 2006. ,
Dynamics of Electrolyte Solutions, Annual Review of Physical Chemistry, vol.31, issue.1, p.345, 1980. ,
DOI : 10.1146/annurev.pc.31.100180.002021
Macroscopic model for solvated ion dynamics, The Journal of Chemical Physics, vol.72, issue.4, p.2819, 1980. ,
DOI : 10.1063/1.439430
A continuum theory for quadrupole relaxation of ions in solution, The Journal of Chemical Physics, vol.75, issue.1, p.395, 1981. ,
DOI : 10.1063/1.441796
A molecular theory of collective orientational relaxation in pure and binary dipolar liquids, The Journal of Chemical Physics, vol.91, issue.3, p.1829, 1989. ,
DOI : 10.1063/1.457088
Microscopic free energy functional for polarization fluctuations: Generalization of Marcus???Felderhof expression, The Journal of Chemical Physics, vol.94, issue.3, p.2258, 1991. ,
DOI : 10.1063/1.459896
11 A. Sacco, J. Chem. Phys. Chem. Soc. Rev, vol.109, issue.23, p.129, 1994. ,
Molecular dynamic simulation of quadrupole relaxation of atomic ions in aqueous solution, The Journal of Chemical Physics, vol.80, issue.11, p.5481, 1984. ,
DOI : 10.1063/1.446658
Ionic quadrupolar relaxation in aqueous solution: dynamics of the hydration sphere, The Journal of Physical Chemistry, vol.97, issue.20, p.5410, 1993. ,
DOI : 10.1021/j100122a037
Intermolecular Dipole-Dipole Relaxation. A Molecular Dynamics Simulation, Journal of Magnetic Resonance, Series A, vol.105, issue.3, p.289, 1993. ,
DOI : 10.1006/jmra.1993.1283
Molecular Dynamics Simulations of Quadrupolar Relaxation of 131Xe in Methanol. An Ellipsoidal Picture of the Electric Field Gradient Tensor, The Journal of Physical Chemistry, vol.98, issue.47, p.12108, 1994. ,
DOI : 10.1021/j100098a002
Xe in carbon tetrachloride, acetonitrile, and methanol, Molecular Physics, vol.42, issue.3, p.487, 1994. ,
DOI : 10.1080/00268979400100364
Molecular dynamics simulation of nuclear spin relaxation of 7Li+ in water, Journal of the Chemical Society, Faraday Transactions, vol.91, issue.2, p.215, 1995. ,
DOI : 10.1039/ft9959100215
Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations, Journal of the American Chemical Society, vol.122, issue.22, p.5379, 2000. ,
DOI : 10.1021/ja994526z
Electric field gradients are highly pair-additive, Chemical Physics Letters, vol.346, issue.1-2, p.160, 2001. ,
DOI : 10.1016/S0009-2614(01)00949-6
Calculation of the Deuteron Quadrupole Relaxation Rate in a Mixture of Water and Dimethyl Sulfoxide, Journal of the American Chemical Society, vol.126, issue.14, p.4704, 2004. ,
DOI : 10.1021/ja0397759
in aqueous solution, Phys. Chem. Chem. Phys., vol.139, issue.5, p.1621, 2013. ,
DOI : 10.1039/C2CP41993A
Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution, Journal of Chemical Theory and Computation, vol.9, issue.9, p.4074, 2013. ,
DOI : 10.1021/ct400419s
Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics, The Journal of Physical Chemistry B, vol.118, issue.46, p.13252, 2014. ,
DOI : 10.1021/jp5105054
URL : https://hal.archives-ouvertes.fr/hal-01157470
Quadrupole Relaxation of the 7 Li + Ion in Dilute Aqueous Solution Determined by Experimental and Theoretical Methods, Journal of Molecular Modeling, vol.2, issue.9, p.379, 1996. ,
DOI : 10.1007/s0089460020379
How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study, The Journal of Chemical Physics, vol.119, issue.12, p.6184, 2003. ,
DOI : 10.1063/1.1602071
based force field for aqueous ions, The Journal of Chemical Physics, vol.136, issue.11, p.114507, 2012. ,
DOI : 10.1063/1.3692965
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes, Journal of Computational Physics, vol.23, issue.3, p.327, 1977. ,
DOI : 10.1016/0021-9991(77)90098-5
Molecular dynamics of rigid systems in cartesian coordinates A general formulation, Molecular Physics, vol.64, issue.6, pp.1253-255, 1982. ,
DOI : 10.1080/00268978200100942
A unified formulation of the constant temperature molecular dynamics methods, The Journal of Chemical Physics, vol.81, issue.1, p.511, 1984. ,
DOI : 10.1063/1.447334
Atomic coordination and the distribution of electric field gradients in amorphous solids, Physical Review B, vol.23, issue.6, p.2513, 1981. ,
DOI : 10.1103/PhysRevB.23.2513
Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass, Journal of Physics: Condensed Matter, vol.25, issue.25, p.255402, 2013. ,
DOI : 10.1088/0953-8984/25/25/255402
URL : https://hal.archives-ouvertes.fr/hal-00828448
Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models, The Journal of Physical Chemistry B, vol.116, issue.32, p.9776, 2012. ,
DOI : 10.1021/jp305226j
Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I, The Journal of Chemical Physics, vol.24, issue.5, p.979, 1956. ,
DOI : 10.1063/1.1742724
Chemical and Electrochemical Electron-Transfer Theory, Annual Review of Physical Chemistry, vol.15, issue.1, p.155, 1964. ,
DOI : 10.1146/annurev.pc.15.100164.001103
Redox Free Energies from Vertical Energy Gaps: Ab Initio Molecular Dynamics Implementation, Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, pp.481-506, 2006. ,
DOI : 10.1007/3-540-35284-8_18
Hydrogen bonds in liquid water are broken only fleetingly, Proceedings of the National Academy of Sciences, vol.102, issue.37, p.13019, 2005. ,
DOI : 10.1073/pnas.0505125102
Electric Field Fluctuations Drive Vibrational Dephasing in Water, The Journal of Physical Chemistry A, vol.109, issue.42, p.9424, 2005. ,
DOI : 10.1021/jp051364m
Autoionization in Liquid Water, Science, vol.291, issue.5511, p.2121, 2001. ,
DOI : 10.1126/science.1056991
The statistics of electric field fluctuations in liquid water, Molecular Physics, vol.59, issue.4-6, p.495, 2009. ,
DOI : 10.1080/00268978500103111
URL : https://hal.archives-ouvertes.fr/hal-00513277
On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors, Proceedings of the National Academy of Sciences, vol.106, issue.36, p.15125, 2009. ,
DOI : 10.1073/pnas.0905168106
Toward the Mechanism of Ionic Dissociation in Water, The Journal of Physical Chemistry B, vol.116, issue.45, p.13490, 2012. ,
DOI : 10.1021/jp309300b
Brownian motion from molecular dynamics, Chemical Physics, vol.375, issue.2-3, p.316, 2010. ,
DOI : 10.1016/j.chemphys.2010.05.019
Pair force distributions in simple fluids, The Journal of Chemical Physics, vol.135, issue.16, p.164507, 2011. ,
DOI : 10.1063/1.3653942
MAS NMR spectra of quadrupolar nuclei in disordered solids: The Czjzek model, Journal of Magnetic Resonance, vol.192, issue.2, p.244, 2008. ,
DOI : 10.1016/j.jmr.2008.03.001
URL : https://hal.archives-ouvertes.fr/hal-00269847
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 ??C, The Journal of Physical Chemistry B, vol.102, issue.21, p.4193, 1998. ,
DOI : 10.1021/jp980642x
Friction Coefficients of Ions in Aqueous Solution at 25 ??C, Journal of the American Chemical Society, vol.120, issue.46, p.12041, 1998. ,
DOI : 10.1021/ja981997x
Mode-coupling theory of field-gradient correlation functions: The quadrupolar relaxation rate in liquids, Physical Review A, vol.28, issue.4, p.2459, 1983. ,
DOI : 10.1103/PhysRevA.28.2459
Decay of the Velocity Autocorrelation Function, Physical Review A, vol.1, issue.1, p.18, 1970. ,
DOI : 10.1103/PhysRevA.1.18
Gaussian Field Model of Dielectric Solvation Dynamics, The Journal of Physical Chemistry, vol.100, issue.29, p.11954, 1996. ,
DOI : 10.1021/jp960887e
How Ions Affect the Structure of Water, Journal of the American Chemical Society, vol.124, issue.41, p.12302, 2002. ,
DOI : 10.1021/ja026014h
Specific ion effects in colloidal and biological systems, Current Opinion in Colloid & Interface Science, vol.15, issue.1-2, p.34, 2010. ,
DOI : 10.1016/j.cocis.2009.11.008
An ab initio approach to understanding the specific ion effect, Faraday Discuss., vol.11, p.89, 2013. ,
DOI : 10.1039/C2FD20113E
Mechanisms of Acceleration and Retardation of Water Dynamics by Ions, Journal of the American Chemical Society, vol.135, issue.32, p.11824, 2013. ,
DOI : 10.1021/ja405201s
URL : https://hal.archives-ouvertes.fr/hal-01498087
On the Molecular Mechanism of Water Reorientation, The Journal of Physical Chemistry B, vol.112, issue.45, p.14230, 2008. ,
DOI : 10.1021/jp805217u
URL : https://hal.archives-ouvertes.fr/hal-00338489
Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes, The Journal of Physical Chemistry B, vol.113, issue.8, p.2428, 2009. ,
DOI : 10.1021/jp809521t
URL : https://hal.archives-ouvertes.fr/hal-00363158
Reinterpretation of the Liquid Water Quasi-Elastic Neutron Scattering Spectra Based on a Nondiffusive Jump Reorientation Mechanism, The Journal of Physical Chemistry B, vol.113, issue.9, p.2684, 2009. ,
DOI : 10.1021/jp900307n
Structural Dynamics of Aqueous Salt Solutions, Chemical Reviews, vol.108, issue.4, p.1456, 2008. ,
DOI : 10.1021/cr0206622
Femtosecond study of the effects of ions on the reorientation dynamics of water, Journal of Molecular Liquids, vol.176, p.22, 2012. ,
DOI : 10.1016/j.molliq.2012.05.014
Watching the Low-Frequency Motions in Aqueous Salt Solutions: The Terahertz Vibrational Signatures of Hydrated Ions, Journal of the American Chemical Society, vol.134, issue.2, p.1030, 2012. ,
DOI : 10.1021/ja207929u
Two-dimensional Raman-terahertz spectroscopy of water, Proceedings of the National Academy of Sciences, vol.110, issue.51, p.20402, 2013. ,
DOI : 10.1073/pnas.1317459110
Sodium-23 NMR relaxation study of the effects of conformation and base composition on the interactions of counterions with double-helical DNA, Biochemistry, vol.23, issue.19, p.4309, 1984. ,
DOI : 10.1021/bi00314a009
Cations: An Application to Dense Clay Sediments, The Journal of Physical Chemistry C, vol.112, issue.26, p.9808, 2008. ,
DOI : 10.1021/jp8010348
Li Multiple-Quantum NMR Relaxation Rates in Relation with a Multiscale Modeling, The Journal of Physical Chemistry C, vol.113, issue.24, p.10580, 2009. ,
DOI : 10.1021/jp9007625
H NMR Multiquanta Relaxometry: An Application to Dense Clay Sediments, The Journal of Physical Chemistry C, vol.116, issue.33, p.17682, 2012. ,
DOI : 10.1021/jp305577g
H Multiquantum NMR Relaxometry and Two-Time Stimulated Echo NMR Spectroscopy, The Journal of Physical Chemistry C, vol.117, issue.49, p.26119, 2013. ,
DOI : 10.1021/jp4093354
Lattice simulation method to model diffusion and NMR spectra in porous materials, The Journal of Chemical Physics, vol.142, issue.9, p.94701, 2015. ,
DOI : 10.1063/1.4913368