Redox reactions with empirical potentials: Atomistic battery discharge simulations

Towards time-dependent, non-equilibrium charge-transfer force fields

(2013) Wolf B. Dapp et al.   EUROPEAN PHYSICAL JOURNAL B

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

(2013) T. Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study on Electronic Gain-and-loss Properties of TEMPO and Its Derivates in Charge/Discharge Processes

(2012) Shu-cai Mao et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

The chemical hardness of molecules and the band gap of solids within charge equilibration formalisms

(2012) M. H. Müser   EUROPEAN PHYSICAL JOURNAL B

Bond-order potentials with split-charge equilibration: Application to C-, H-, and O-containing systems

(2012) M. Todd Knippenberg et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Simulation Study of Mixed-Metal Oxide (LiNi1/3Co1/3Mn1/3O2) Cathode Material for Lithium Ion Battery

(2012) Sanghun Lee et al.   Journal of Physical Chemistry C

Magnesium–Antimony Liquid Metal Battery for Stationary Energy Storage

(2012) David J. Bradwell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A 3D Mesoscale Model of the Collector-Electrode Interface in Li-Ion Batteries

(2012) Ali Awarke et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Alkali-ion Conduction Paths in LiFeSO4F and NaFeSO4F Tavorite-Type Cathode Materials

(2011) Rajesh Tripathi et al.   CHEMISTRY OF MATERIALS

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

(2011) Toon Verstraelen et al.   Journal of Chemical Theory and Computation

Electrochemical metallization memories—fundamentals, applications, prospects

(2011) Ilia Valov et al.   NANOTECHNOLOGY

Positive Electrode Materials for Li-Ion and Li-Batteries†

(2010) Brian L. Ellis et al.   CHEMISTRY OF MATERIALS

Engineering nanostructured electrodes and fabrication of film electrodes for efficient lithium ion intercalation

(2010) Dawei Liu et al.   Energy & Environmental Science

In situ NMR observation of the formation of metallic lithium microstructures in lithium batteries

(2010) Rangeet Bhattacharyya et al.   NATURE MATERIALS

Recent atomistic modelling studies of energy materials: batteries included

(2010) M. S. Islam   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A new battery-charging method suggested by molecular dynamics simulations

(2010) Ibrahim Abou Hamad et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct in situ measurements of Li transport in Li-ion battery negative electrodes

(2009) Stephen J. Harris et al.   CHEMICAL PHYSICS LETTERS

Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors

(2009) Dulal C. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Merging bond-order potentials with charge equilibration

(2009) Paul T. Mikulski et al.   JOURNAL OF CHEMICAL PHYSICS

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

(2009) Toon Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Lithium batteries: Status, prospects and future

(2009) Bruno Scrosati et al.   JOURNAL OF POWER SOURCES

Dielectric properties of solids in the regular and split-charge equilibration formalisms

(2009) Razvan A. Nistor et al.   PHYSICAL REVIEW B

Lithium Battery Materials LiMPO4(M= Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior

(2008) Craig A. J. Fisher et al.   CHEMISTRY OF MATERIALS

Quantifying tortuosity in porous Li-ion battery materials

(2008) Indrajeet V. Thorat et al.   JOURNAL OF POWER SOURCES

Building better batteries

(2008) M. Armand et al.   NATURE