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X-ray absorption spectra of water from first principles calculations
D Prendergast et al.
PHYSICAL REVIEW LETTERS (2006)
Fast mass transport through sub-2-nanometer carbon nanotubes
JK Holt et al.
SCIENCE (2006)
Screened hybrid density functionals applied to solids -: art. no. 154709
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani et al.
PHYSICAL REVIEW B (2006)
Structural characterization of the 1-butyl-3-methylimidazolium chloride ion pair using a initio methods
PA Hunt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Intermolecular structure and dynamics in an ionic liquid: A Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride
BL Bhargava et al.
CHEMICAL PHYSICS LETTERS (2006)
Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride
M Bühl et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Spectroscopic measurements of ionic association in solutions of LiPF6
CM Burba et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
PHL Sit et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ab initio molecular dynamics simulation of a room temperature ionic liquid
MG Del Pópolo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Full valence band photoemission from liquid water using EUV synchrotron radiation
B Winter et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Potassium secondary cell based on Prussian blue cathode
A Eftekhari
JOURNAL OF POWER SOURCES (2004)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
E Schwegler et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A Monte Carlo simulation study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate:: liquid structure, volumetric properties and infinite dilution solution thermodynamics of CO2
JK Shah et al.
FLUID PHASE EQUILIBRIA (2004)
The present state of affairs with Hofmeister effects
W Kunz et al.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE (2004)
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
JC Grossman et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Nonaqueous liquid electrolytes for lithium-based rechargeable batteries
K Xu
CHEMICAL REVIEWS (2004)
Electrochemical intercalation of lithium ion within graphite from propylene carbonate solutions
SK Jeong et al.
ELECTROCHEMICAL AND SOLID STATE LETTERS (2003)
Ab initio molecular dynamics:: basic concepts, current trends and novel applications
ME Tuckerman
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Theoretical approaches to x-ray absorption fine structure
JJ Rehr et al.
REVIEWS OF MODERN PHYSICS (2000)