Structure and polarization near the Li+ ion in ethylene and propylene carbonates

Toward a quantitative theory of Hofmeister phenomena: From quantum effects to thermodynamics

(2016) Travis P. Pollard et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

(2016) Mangesh I. Chaudhari et al.   Journal of Chemical Theory and Computation

Rational design of new electrolyte materials for electrochemical double layer capacitors

(2016) Christoph Schütter et al.   JOURNAL OF POWER SOURCES

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

(2016) Oleg Borodin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Investigation of Li-Ion Solvation in Carbonate Based Electrolytes Using Near Ambient Pressure Photoemission

(2016) Mario El Kazzi et al.   TOPICS IN CATALYSIS

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

(2015) Xinli You et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate

(2015) Ayse Arslanargin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toward New Solvents for EDLCs: From Computational Screening to Electrochemical Validation

(2015) Christoph Schütter et al.   Journal of Physical Chemistry C

Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes

(2015) Ioannis Skarmoutsos et al.   Journal of Physical Chemistry C

The Solvation of Anions in Propylene Carbonate

(2015) Niccolò Peruzzi et al.   JOURNAL OF SOLUTION CHEMISTRY

Towards high throughput screening of electrochemical stability of battery electrolytes

(2015) Oleg Borodin et al.   NANOTECHNOLOGY

How to estimate solid-electrolyte-interphase features when screening electrolyte materials

(2015) Tamara Husch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties

(2015) Tamara Husch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents

(2015) Tamara Husch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Local electric dipole moments for periodic systems via density functional theory embedding

(2014) Sandra Luber   JOURNAL OF CHEMICAL PHYSICS

Dispersion corrected RPBE studies of liquid water

(2014) Katrin Forster-Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

(2014) Arindam Bankura et al.   Journal of Physical Chemistry C

Combined quantum chemical/Raman spectroscopic analyses of Li+ cation solvation: Cyclic carbonate solvents—Ethylene carbonate and propylene carbonate

(2014) Joshua L. Allen et al.   JOURNAL OF POWER SOURCES

X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte

(2014) Jacob W. Smith et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Design and Preparation of Materials for Advanced Electrochemical Storage

(2013) Brent C. Melot et al.   ACCOUNTS OF CHEMICAL RESEARCH

The influence of water interfacial potentials on ion hydration in bulk water and near interfaces

(2013) Thomas L. Beck   CHEMICAL PHYSICS LETTERS

Interfaces of propylene carbonate

(2013) Xinli You et al.   JOURNAL OF CHEMICAL PHYSICS

Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries

(2013) Kevin Leung et al.   Journal of Physical Chemistry C

Role of Solution Structure in Solid Electrolyte Interphase Formation on Graphite with LiPF6 in Propylene Carbonate

(2013) Mengyun Nie et al.   Journal of Physical Chemistry C

Understanding Li+–Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR

(2013) Xavier Bogle et al.   Journal of Physical Chemistry Letters

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Challenges Facing Lithium Batteries and Electrical Double-Layer Capacitors

(2012) Nam-Soon Choi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hofmeister Phenomena in Nonaqueous Media: The Solubility of Electrolytes in Ethylene Carbonate

(2012) Niccolò Peruzzi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density functional theory calculations andab initiomolecular dynamics simulations for diffusion of Li+within liquid ethylene carbonate

(2012) Mahesh Datt Bhatt et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density Functional Theory Study of the Role of Anions on the Oxidative Decomposition Reaction of Propylene Carbonate

(2011) Lidan Xing et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Local Entropic Signature of Specific Ion Hydration

(2011) Thomas L. Beck   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics

(2011) P. Ganesh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Low Li+ binding affinity: An important characteristic for additives to form solid electrolyte interphases in Li-ion batteries

(2011) Min Hee Park et al.   JOURNAL OF POWER SOURCES

Hydration Free Energies by Energetic Partitioning of the Potential Distribution Theorem

(2011) Thomas L. Beck   JOURNAL OF STATISTICAL PHYSICS

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interaction of Li+ ions with ethylene carbonate (EC): Density functional theory calculations

(2010) Mahesh Datt Bhatt et al.   APPLIED SURFACE SCIENCE

Multibody Effects in Ion Binding and Selectivity

(2010) Sameer Varma et al.   BIOPHYSICAL JOURNAL

Polarization and charge transfer in the hydration of chloride ions

(2010) Zhen Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy

(2010) Li Yang et al.   JOURNAL OF MOLECULAR LIQUIDS

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

(2010) Kevin Leung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On Ion and Molecular Polarization of Halides in Water

(2009) Elvira Guàrdia et al.   Journal of Chemical Theory and Computation

Ion–ion interactions of LiPF6 and LiBF4 in propylene carbonate solutions

(2009) Munetaka Takeuchi et al.   JOURNAL OF MOLECULAR LIQUIDS

Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

(2009) Oleg Borodin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio based polarizable force field parametrization

(2008) Marco Masia   JOURNAL OF CHEMICAL PHYSICS