Including many-body effects in models for ionic liquids

Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2

(2011) Jason P. Hallett et al.   CHEMICAL REVIEWS

Structural Disorder in Doped Zirconias, Part I: The Zr0.8Sc0.2−xYxO1.9(0.0 ≤x≤ 0.2) System

(2011) Stefan T. Norberg et al.   CHEMISTRY OF MATERIALS

Structural Disorder in Doped Zirconias, Part II: Vacancy Ordering Effects and the Conductivity Maximum.

(2011) Dario Marrocchelli et al.   CHEMISTRY OF MATERIALS

Transport properties of Mg2SiO4 liquid at high pressure: Physical state of a magma ocean

(2011) O. Adjaoud et al.   EARTH AND PLANETARY SCIENCE LETTERS

From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems

(2011) Mathieu Salanne et al.   FARADAY DISCUSSIONS

The structure of molten AgCl, AgI and their eutectic mixture as studied by molecular dynamics simulations of polarizable ion model potentials

(2011) Olga Alcaraz et al.   JOURNAL OF CHEMICAL PHYSICS

A polarizable ion model for the structure of molten CuI

(2011) Vicente Bitrián et al.   JOURNAL OF CHEMICAL PHYSICS

Electrodeposition of Zr on graphite in molten fluorides

(2011) H. Groult et al.   JOURNAL OF FLUORINE CHEMISTRY

Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics forN-Methyl-N-propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes

(2011) Jenel Vatamanu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods

(2011) James W E Drewitt et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optical basicity scales in protic solvents: water, hydrogen fluoride, ammonia and their mixtures

(2011) Mathieu Salanne et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dislocation properties of coesite from anab-initioparametrized interatomic potential

(2011) L. Giacomazzi et al.   PHYSICAL REVIEW B

Integral modeling approach to study the phase behavior of complex solids: application to phase transitions in MgSiO3pyroxenes

(2010) Sandro Jahn   ACTA CRYSTALLOGRAPHICA SECTION A

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

(2010) Wuming Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating polarizable molecular ionic liquids with Drude oscillators

(2010) Christian Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

Including Charge Penetration Effects in Molecular Modeling

(2010) Bo Wang et al.   Journal of Chemical Theory and Computation

On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I

(2010) Tianying Yan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

In Situ Experimental Evidence for a Nonmonotonous Structural Evolution with Composition in the Molten LiF−ZrF4System

(2010) Olivier Pauvert et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations

(2010) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide

(2010) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

High-pressure behaviour of GeO2: a simulation study

(2010) Dario Marrocchelli et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Internal mobilities and diffusion in an ionic liquid mixture

(2010) Céline Merlet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems

(2010) Benjamin Rotenberg et al.   PHYSICAL REVIEW LETTERS

Computer modeling of natural silicate melts: What can we learn from ab initio simulations

(2009) Rodolphe Vuilleumier et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials

(2009) Norikazu Ohtori et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular polarizabilities in aqueous proton transfer reactions

(2009) Andrei Buin et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Local structure and ionic conductivity in the Zr2Y2O7–Y3NbO7system

(2009) Stefan T Norberg et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Cation composition effects on oxide conductivity in the Zr2Y2O7–Y3NbO7system

(2009) Dario Marrocchelli et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electron free energy levels in oxidic solutions: relating oxidation potentials in aqueous and non-aqueous systems

(2009) C. A. Angell   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

(2009) Wei Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The construction of a reliable potential for GeO2 from first principles

(2009) D. Marrocchelli et al.   MOLECULAR PHYSICS

Diffusion coefficients and local structure in basic molten fluorides: in situ NMR measurements and molecular dynamics simulations

(2009) Vincent Sarou-Kanian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Amorphous materials: Properties, structure, and durability: Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study

(2008) S. Jahn   AMERICAN MINERALOGIST

Electrochemical synthesis of Ni–Sn alloys in molten LiCl–KCl

(2008) H. El Ghallali et al.   ELECTROCHIMICA ACTA

Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level” [J. Chem. Phys. 119, 7471 (2003)]

(2008) Teodoro Laino et al.   JOURNAL OF CHEMICAL PHYSICS

Transport in molten LiF–NaF–ZrF4 mixtures: A combined computational and experimental approach

(2008) Mathieu Salanne et al.   JOURNAL OF FLUORINE CHEMISTRY

Heat-transport properties of molten fluorides: Determination from first-principles

(2008) Mathieu Salanne et al.   JOURNAL OF FLUORINE CHEMISTRY

Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models†

(2008) Tsun-Mei Chang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Study of Polarization Effects on AgI

(2008) Vicente Bitrián et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Activities of Ions in Molten Salts with Potential Application to the Pyroprocessing of Nuclear Waste

(2008) Mathieu Salanne et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Intermolecular Potentials

(2008) A. J. Stone   SCIENCE