Published in Faraday Discuss on January 01, 2003
On the molecular origin of supercapacitance in nanoporous carbon electrodes. Nat Mater (2012) 1.27
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction. J Am Chem Soc (2004) 1.03
Microscopic structure of water at elevated pressures and temperatures. Proc Natl Acad Sci U S A (2013) 0.87
Raman spectra of ionic liquids: a simulation study of AlF3 and its mixtures with NaF. J Phys Chem B (2006) 0.86
Computer simulations of ionic liquids at electrochemical interfaces. Phys Chem Chem Phys (2013) 0.82
Electrochemical interface between an ionic liquid and a model metallic electrode. J Chem Phys (2007) 0.82
Water at an electrochemical interface--a simulation study. Faraday Discuss (2009) 0.81
Effects of lattice polarity on interfacial space charges and defect disorder in ionically conducting AgI heterostructures. Phys Rev Lett (2011) 0.81
The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods. J Phys Condens Matter (2011) 0.79
Simulation of the pressure-driven wurtzite to rock salt phase transition in nanocrystals. Phys Chem Chem Phys (2006) 0.78
Structural transformations on vitrification in the fragile glass-forming system CaAl2O4. Phys Rev Lett (2012) 0.78
New insights into the melting behavior of MgO from molecular dynamics simulations: the importance of premelting effects. Phys Rev Lett (2005) 0.77
Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials. J Chem Phys (2009) 0.77
Ions in solutions: Determining their polarizabilities from first-principles. J Chem Phys (2011) 0.77
Characterizing heterogeneous dynamics at hydrated electrode surfaces. J Chem Phys (2013) 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
Linking electronic and molecular structure: insight into aqueous chloride solvation. Phys Chem Chem Phys (2013) 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
O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo species. J Phys Chem A (2009) 0.75
A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles. J Phys Condens Matter (2011) 0.75
Conductivity-viscosity-structure: unpicking the relationship in an ionic liquid. J Phys Chem B (2007) 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
Electrochemical charge transfer at a metallic electrode: a simulation study. J Chem Phys (2008) 0.75
Development of chemical and topological structure in aluminosilicate liquids and glasses at high pressure. J Phys Condens Matter (2015) 0.75
Are dipolar liquids ferroelectric? Simulation studies. J Chem Phys (2007) 0.75
Internal mobilities and diffusion in an ionic liquid mixture. Phys Chem Chem Phys (2010) 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
From molten salts to room temperature ionic liquids: simulation studies on chloroaluminate systems. Faraday Discuss (2012) 0.75
Study of the interaction of water with the aqua-soluble dimeric complex [RuCp(PTA)2-μ-CN-1κC:2κ(2)N-RuCp(PTA)2](CF3SO3) (PTA = 1,3,5-triaza-7-phosphaadamantane) by neutron and X-ray diffraction in solution. Chem Commun (Camb) (2014) 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
Simulating the pyrolysis of polyazides: a mechanistic case study of the [[P(N3)6]- anion. Inorg Chem (2013) 0.75
Thermal conductivity of ionic systems from equilibrium molecular dynamics. J Phys Condens Matter (2011) 0.75
Ion mobilities and microscopic dynamics in liquid (Li,K)Cl. J Chem Phys (2004) 0.75
Raman spectra of ionic liquids: a simulation study of LaCl3 and its mixtures with alkali chlorides. J Chem Phys (2004) 0.75
Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7, and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics. J Chem Phys (2012) 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
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
Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics. J Chem Phys (2012) 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
High-pressure behaviour of GeO2: a simulation study. J Phys Condens Matter (2010) 0.75
Condensed phase ionic polarizabilities from plane wave density functional theory calculations. J Chem Phys (2006) 0.75
Potential-induced ordering transition of the adsorbed layer at the ionic liquid/electrified metal interface. J Phys Chem B (2010) 0.75
From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts. J Phys Condens Matter (2016) 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
Structure and dynamics in yttrium-based molten rare earth alkali fluorides. J Chem Phys (2013) 0.75