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Effect of Electrolytic Properties of a Magnesium Organohaloaluminate Electrolyte on Magnesium Deposition
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Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
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Operating mechanisms of electrolytes in magnesium ion batteries: chemical equilibrium, magnesium deposition, and electrolyte oxidation
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January 2014 |
Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations
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Towards first principles modeling of electrochemical electrode–electrolyte interfaces
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Modeling the electrified solid–liquid interface
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Avoiding pitfalls in the modeling of electrochemical interfaces
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First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
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Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
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Electrochemical interface between an ionic liquid and a model metallic electrode
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February 2007 |
Finite-bias electronic transport of molecules in a water solution
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Alignment of electronic energy levels at electrochemical interfaces
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Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water
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First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces
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Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes
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Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory
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Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
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Electronic Energy Levels of Weakly Coupled Nanostructures: -Metal Interfaces
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Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces
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First-Principles Molecular Dynamics at a Constant Electrode Potential
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Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies
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Magnesium Borohydride: From Hydrogen Storage to Magnesium Battery
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August 2012 |
Solvation structure and energetics of electrolytes for multivalent energy storage
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January 2014 |
Magnesium(II) Bis(trifluoromethane sulfonyl) Imide-Based Electrolytes with Wide Electrochemical Windows for Rechargeable Magnesium Batteries
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March 2014 |
Paving the Way towards Highly Stable and Practical Electrolytes for Rechargeable Magnesium Batteries
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October 2014 |
Nanocomposite polymer electrolyte for rechargeable magnesium batteries
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March 2015 |
The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics
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February 2015 |
Li + -solvation/desolvation dictates interphasial processes on graphitic anode in Li ion cells
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Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations
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June 2011 |
Challenges for Rechargeable Li Batteries
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February 2010 |
On the Electrochemical Deposition and Dissolution of Divalent Metal Ions
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December 2013 |
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes
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April 2015 |
Ion-pairing effects in intramolecular electron transfer
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September 2002 |
Experimental approach to the anion problem in DFT calculation of the partial charge transfer during adsorption at electrochemical interfaces
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August 2005 |
Partial charge transfer during anion adsorptionMethodological aspects
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March 2005 |
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September 1983 |
Nonadiabatic Electron Transfer at Metal Surfaces
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March 2000 |
Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory
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July 2006 |
Extracting electron transfer coupling elements from constrained density functional theory
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October 2006 |
Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
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May 2006 |
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
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October 2013 |
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
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December 2012 |
Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C 60 Interface
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January 2014 |
Electrodeposited Bi, Sb and Bi1-xSbx alloys as anodes for Mg-ion batteries
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March 2012 |
Highly Reversible Mg Insertion in Nanostructured Bi for Mg Ion Batteries
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December 2013 |
Evaluation of Mg[N(SO 2 CF 3 ) 2 ] 2 /Acetonitrile Electrolyte for Use in Mg-Ion Cells
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January 2012 |
Plating of magnesium from organic solvents
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February 1996 |
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
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August 2006 |
The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X-ray Absorption Spectra
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October 2014 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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August 2009 |
Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids
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January 2013 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations †
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October 2009 |
Improved modeling of electrified interfaces using the effective screening medium method
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October 2013 |
Density-functional method for very large systems with LCAO basis sets
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Self-interaction correction to density-functional approximations for many-electron systems
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Canonical dynamics: Equilibrium phase-space distributions
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The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids
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Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations
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Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics
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Li + −Diglyme Complexes: Barriers to Lithium Cation Migration
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Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy
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