Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Comparison of single-ion molecular dynamics in common solvents

(2018) A. Muralidharan et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Travis P. Pollard et al.   JOURNAL OF CHEMICAL PHYSICS

Intermolecular orientations in liquid acetonitrile: New insights based on diffraction measurements and all-atom simulations

(2017) Szilvia Pothoczki et al.   JOURNAL OF MOLECULAR LIQUIDS

Dielectric Properties of Organic Solvents in an Electric Field

(2017) Isaak N. Daniels et al.   Journal of Physical Chemistry C

Li+ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

(2017) Dmitry Bedrov et al.   Journal of Physical Chemistry C

Utility of chemical computations in predicting solution free energies of metal ions

(2017) Mangesh I. Chaudhari et al.   MOLECULAR SIMULATION

On the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers

(2017) Jenel Vatamanu et al.   MOLECULAR SIMULATION

Intermolecular structure and hydrogen-bonding in liquid 1,2-propylene carbonate and 1,2-glycerol carbonate determined by neutron scattering

(2017) Yoan M. Delavoux et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Physicochemical properties of binary solutions of propylene carbonate–acetonitrile in the range of 253.15–313.15 K

(2017) E. Yu. Tyunina et al.   Russian Journal of Physical Chemistry A

Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer

(2016) Yunsong Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nitriles at Silica Interfaces Resemble Supported Lipid Bilayers

(2016) Bruce J. Berne et al.   ACCOUNTS OF CHEMICAL RESEARCH

The state of understanding of the lithium-ion-battery graphite solid electrolyte interphase (SEI) and its relationship to formation cycling

(2016) Seong Jin An et al.   CARBON

Comment on “Nonlinear dielectric response of polar liquids” [J. Chem. Phys. 142, 244502 (2015)]

(2016) Robert L. Fulton   JOURNAL OF CHEMICAL PHYSICS

Response to “Comment on ‘Nonlinear dielectric response of polar liquids”’ [J. Chem. Phys. 144, 087101 (2016)]

(2016) Dmitry V. Matyushov   JOURNAL OF CHEMICAL PHYSICS

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

Ion-Specific Effects in Carboxylate Binding Sites

(2016) Mark J. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics

(2016) Narendra Kumar et al.   Journal of Physical Chemistry C

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

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

Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries

(2015) Fernando A. Soto et al.   CHEMISTRY OF MATERIALS

Erratum: “Interfaces of propylene carbonate” [J. Chem. Phys. 138, 114708 (2013)]

(2015) Xinli You et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlinear dielectric response of polar liquids

(2015) Dmitry V. Matyushov   JOURNAL OF CHEMICAL PHYSICS

Dielectric response and collective dynamics of acetonitrile

(2015) Alexander Stoppa et al.   JOURNAL OF MOLECULAR LIQUIDS

Octa-Coordination and the Aqueous Ba2+ Ion

(2015) Mangesh I. Chaudhari et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

(2015) Mitchell T. Ong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neutron Scattering Studies of the Hydration Structure of Li+

(2015) P. E. Mason 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

Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries

(2015) Julibeth M. Martinez de la Hoz et al.   Journal of Physical Chemistry C

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

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

Front cover

(2015)   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

Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries

(2014) L. Benitez et al.   ELECTROCHIMICA ACTA

Evaluation of the constant potential method in simulating electric double-layer capacitors

(2014) Zhenxing Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte

(2014) Oleg Borodin et al.   Journal of Physical Chemistry C

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

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

(2014) Martin Korth   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interfaces of propylene carbonate

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

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate

(2013) Oleg Borodin et al.   Journal of Physical Chemistry C

Temperature Dependence of Self-Diffusion Coefficients of Ions and Solvents in Ethylene Carbonate, Propylene Carbonate, and Diethyl Carbonate Single Solutions and Ethylene Carbonate + Diethyl Carbonate Binary Solutions of LiPF6 Studied by NMR

(2012) Kikuko Hayamizu   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol

(2012) P. Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Acetonitrile Confined in a Silica Nanopore

(2012) Liwen Cheng et al.   Journal of Physical Chemistry C

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential

(2012) Matt K. Petersen et al.   Journal of Physical Chemistry C

Structure of Liquid Propionitrile at Interfaces. 1. Molecular Dynamics Simulations

(2012) Shule Liu et al.   Journal of Physical Chemistry C

Structure and Dynamics of Trimethylacetonitrile at the Silica/Vapor, Silica/Liquid, and Liquid/Vapor Interfaces

(2012) Feng Ding et al.   Journal of Physical Chemistry C

Is Water the Universal Solvent for Life?

(2012) A. Pohorille et al.   ORIGINS OF LIFE AND EVOLUTION OF BIOSPHERES

Supercapacitors using Pure Single-walled Carbon Nanotubes

(2012) Osamu Tanaike et al.   Carbon Letters

Simulation of electric double layer capacitors with mesoporous electrodes: Effects of morphology and electrolyte permittivity

(2011) Hainan Wang et al.   ELECTROCHIMICA ACTA

Generalizations of the Fuoss approximation for ion pairing

(2011) P. Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

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

Capacitance in carbon pores of 0.7 to 15 nm: a regular pattern

(2011) Teresa A. Centeno 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

Organic Carbonates as Solvents in Synthesis and Catalysis

(2010) Benjamin Schäffner et al.   CHEMICAL REVIEWS

Dielectric saturation of liquid propylene carbonate in electrical energy storage applications

(2010) Lu Yang et al.   JOURNAL OF CHEMICAL PHYSICS

First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth

(2010) Dian Jiao et al.   Journal of Chemical Theory and Computation

Acetonitrile on Silica Surfaces and at Its Liquid−Vapor Interface: Structural Correlations and Collective Dynamics

(2010) Zhonghan Hu et al.   Journal of Physical Chemistry C

Interfacial Organization of Acetonitrile: Simulation and Experiment

(2010) Feng Ding et al.   Journal of Physical Chemistry C

Computational Study on the Solubility of Lithium Salts Formed on Lithium Ion Battery Negative Electrode in Organic Solvents

(2010) Ken Tasaki et al.   Journal of Physical Chemistry C

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

Ion selectivity from local configurations of ligands in solutions and ion channels

(2009) D. Asthagiri et al.   CHEMICAL PHYSICS LETTERS

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung 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

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular Simulation of Electric Double-Layer Capacitors Based on Carbon Nanotube Forests

(2009) Lu Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural Transitions in Ion Coordination Driven by Changes in Competition for Ligand Binding

(2008) Sameer Varma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The dielectric studies on some substituted esters

(2007) Mohan T. Hosamani et al.   JOURNAL OF MOLECULAR LIQUIDS

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

(2007) Dubravko Sabo et al.   JOURNAL OF PHYSICAL CHEMISTRY B