Published in J Chem Phys on January 07, 2011
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent. J Chem Theory Comput (2013) 1.16
Classical electrostatics for biomolecular simulations. Chem Rev (2013) 1.00
On the molecular origin of supercapacitance in nanoporous carbon electrodes. Nat Mater (2012) 1.27
Is a Stern and diffuse layer model appropriate to ionic liquids at surfaces? Proc Natl Acad Sci U S A (2013) 1.01
Ceria co-doping: synergistic or average effect? Phys Chem Chem Phys (2014) 0.95
Solving the hydration structure of the heaviest actinide aqua ion known: the californium(III) case. Angew Chem Int Ed Engl (2010) 0.91
Mesoscopic modelling of frustration in microemulsions. Phys Chem Chem Phys (2013) 0.86
Raman spectra of ionic liquids: a simulation study of AlF3 and its mixtures with NaF. J Phys Chem B (2006) 0.86
A transferable ab initio based force field for aqueous ions. J Chem Phys (2012) 0.84
Activation energies for oxygen reduction on platinum alloys: theory and experiment. J Phys Chem B (2005) 0.84
On the dynamics of charging in nanoporous carbon-based supercapacitors. ACS Nano (2014) 0.83
Uranyl interaction with the hydrated (001) basal face of gibbsite: a combined theoretical and spectroscopic study. J Chem Phys (2008) 0.82
Electrochemical interface between an ionic liquid and a model metallic electrode. J Chem Phys (2007) 0.82
Aqueous solutions of uranium(VI) as studied by time-resolved emission spectroscopy: a round-robin test. Appl Spectrosc (2003) 0.82
Computer simulations of ionic liquids at electrochemical interfaces. Phys Chem Chem Phys (2013) 0.82
Nonequilibrium vibrational excitation of OH radicals generated during multibubble cavitation in water. J Phys Chem A (2012) 0.82
Effects of lattice polarity on interfacial space charges and defect disorder in ionically conducting AgI heterostructures. Phys Rev Lett (2011) 0.81
Water at an electrochemical interface--a simulation study. Faraday Discuss (2009) 0.81
Electrical conductivity of mixed electrolytes: Modeling within the mean spherical approximation. J Phys Chem B (2009) 0.81
Primitive models of ions in solution from molecular descriptions: a perturbation approach. J Chem Phys (2011) 0.80
Structure and dynamics of water at a clay surface from molecular dynamics simulation. Phys Chem Chem Phys (2008) 0.80
Lanthanide salts solutions: representation of osmotic coefficients within the binding mean spherical approximation. J Phys Chem B (2005) 0.79
Diffusion coefficient and shear viscosity of rigid water models. J Phys Condens Matter (2012) 0.79
Interaction mechanisms between uranium(VI) and rutile titanium dioxide: from single crystal to powder. Inorg Chem (2007) 0.79
Sorption of uranyl cations on a rutile (001) single crystal monitored by surface second-harmonic generation. Langmuir (2006) 0.79
Reverse aggregate nucleation induced by acids in liquid-liquid extraction processes. Phys Chem Chem Phys (2014) 0.78
Simulation of the pressure-driven wurtzite to rock salt phase transition in nanocrystals. Phys Chem Chem Phys (2006) 0.78
Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface. J Chem Phys (2012) 0.78
Periodic density functional theory investigation of the uranyl ion sorption on the TiO2 rutile (110) face. Inorg Chem (2006) 0.78
Theoretical investigation of the uranyl ion sorption on the rutile TiO2(110) face. Inorg Chem (2008) 0.78
Periodic density functional theory investigation of the uranyl ion sorption on three mineral surfaces: a comparative study. Int J Mol Sci (2009) 0.77
New insights into the melting behavior of MgO from molecular dynamics simulations: the importance of premelting effects. Phys Rev Lett (2005) 0.77
New coarse-graining procedure for the dynamics of charged spherical nanoparticles in solution. J Chem Phys (2007) 0.77
Characterizing heterogeneous dynamics at hydrated electrode surfaces. J Chem Phys (2013) 0.77
Toward the description of electrostatic interactions between globular proteins: potential of mean force in the primitive model. J Chem Phys (2007) 0.77
Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials. J Chem Phys (2009) 0.77
Local coordination about La(3+) in molten LaCl3 and its mixtures with alkali chlorides. J Phys Chem A (2010) 0.77
Calculation of activities of ions in molten salts with potential application to the pyroprocessing of nuclear waste. J Phys Chem B (2008) 0.76
From localized orbitals to material properties: building classical force fields for nonmetallic condensed matter systems. Phys Rev Lett (2010) 0.76
Models of electrolyte solutions from molecular descriptions: the example of NaCl solutions. Phys Rev E Stat Nonlin Soft Matter Phys (2009) 0.75
Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]. J Chem Phys (2005) 0.75
Bridging molecular and continuous descriptions: the case of dynamics in clays. An Acad Bras Cienc (2010) 0.75
A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles. J Phys Condens Matter (2011) 0.75
From molten salts to room temperature ionic liquids: simulation studies on chloroaluminate systems. Faraday Discuss (2012) 0.75
Are dipolar liquids ferroelectric? Simulation studies. J Chem Phys (2007) 0.75
Conductivity-viscosity-structure: unpicking the relationship in an ionic liquid. J Phys Chem B (2007) 0.75
Electrochemical charge transfer at a metallic electrode: a simulation study. J Chem Phys (2008) 0.75
Uranyl ion interaction at the water/NiO(100) interface: a predictive investigation by first-principles molecular dynamic simulations. J Chem Phys (2012) 0.75
Potential-induced ordering transition of the adsorbed layer at the ionic liquid/electrified metal interface. J Phys Chem B (2010) 0.75
Multipoles and interaction potentials in ionic materials from planewave-DFT calculations. Faraday Discuss (2003) 0.75
Condensed phase ionic polarizabilities from plane wave density functional theory calculations. J Chem Phys (2006) 0.75
Local structure and ionic conductivity in the Zr(2)Y(2)O(7)-Y(3)NbO(7) system. J Phys Condens Matter (2009) 0.75
Thermal conductivity of molten alkali metal fluorides (LiF, NaF, KF) and their mixtures. J Phys Chem B (2014) 0.75
Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite. J Phys Condens Matter (2014) 0.75
High-pressure behaviour of GeO2: a simulation study. J Phys Condens Matter (2010) 0.75
Ion specific effects on the structure of molten AF-ZrF4 systems (A+ = Li+, Na+, and K+). J Phys Chem B (2011) 0.75
Interfaces of ionic liquids. Preface. J Phys Condens Matter (2014) 0.75
The effect of dispersion interactions on the properties of LiF in condensed phases. J Phys Condens Matter (2014) 0.75
A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals. Phys Chem Chem Phys (2007) 0.75
Sorption of Sr(II) and Eu(III) onto pyrite under different redox potential conditions. J Colloid Interface Sci (2005) 0.75
Structure and dynamics in yttrium-based molten rare earth alkali fluorides. J Chem Phys (2013) 0.75
Accurate quadrupolar NMR relaxation rates of aqueous cations from classical molecular dynamics. J Phys Chem B (2014) 0.75
A first-principles description of liquid BeF2 and its mixtures with LiF: 1. Potential development and pure BeF2. J Phys Chem B (2006) 0.75
Diffusion coefficients and local structure in basic molten fluorides: in situ NMR measurements and molecular dynamics simulations. Phys Chem Chem Phys (2009) 0.75
Ionic motion in crystalline cryolite. J Phys Chem B (2006) 0.75
Internal mobilities and diffusion in an ionic liquid mixture. Phys Chem Chem Phys (2010) 0.75
Osteopontin: a uranium phosphorylated binding-site characterization. Chemistry (2013) 0.75
Cation composition effects on oxide conductivity in the Zr(2)Y(2)O(7)-Y(3)NbO(7) system. J Phys Condens Matter (2009) 0.75
Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions. Phys Chem Chem Phys (2009) 0.75
Diffusion coefficients in ionic liquids: relationship to the viscosity. J Phys Chem B (2005) 0.75
An atomistic MD simulation and pair-distribution-function study of disorder and reactivity of alpha-AlF3 nanoparticles. Phys Chem Chem Phys (2006) 0.75
Ion mobilities and microscopic dynamics in liquid (Li,K)Cl. J Chem Phys (2004) 0.75
Thermal conductivity of ionic systems from equilibrium molecular dynamics. J Phys Condens Matter (2011) 0.75
Raman spectra of ionic liquids: a simulation study of LaCl3 and its mixtures with alkali chlorides. J Chem Phys (2004) 0.75
A first-principles description of liquid BeF2 and its mixtures with LiF: 2. Network formation in LiF-BeF2. J Phys Chem B (2006) 0.75
Excited state behaviors of the dodecamolybdocerate (IV) anion: (NH4)6H2(CeMo12O42).9H2O. J Phys Chem B (2006) 0.75
Optical basicity scales in protic solvents: water, hydrogen fluoride, ammonia and their mixtures. Phys Chem Chem Phys (2011) 0.75
Structure and Raman spectra in cryolitic melts: simulations with an ab initio interaction potential. J Phys Chem B (2014) 0.75