Related references
Note: Only part of the references are listed.The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics
Martin Callsen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures
Sho Imoto et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Anion-water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
Maciej Smiechowski
MOLECULAR PHYSICS (2016)
Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion
Dario Corradini et al.
NATURE CHEMISTRY (2016)
In Situ Analysis of Gas Generation in Lithium-Ion Batteries with Different Carbonate-Based Electrolytes
Xin Teng et al.
ACS APPLIED MATERIALS & INTERFACES (2015)
Carbonate Free Electrolyte for Lithium Ion Batteries Containing γ-Butyrolactone and Methyl Butyrate
Michael L. Lazar et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2015)
Solvation shell resolved THz spectra of simple aqua ions - distinct distance- and frequency-dependent contributions of solvation shells
Maciej Smiechowski et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium-Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations
Kevin H. Wujcik et al.
ADVANCED ENERGY MATERIALS (2015)
Understanding THz Spectra of Aqueous Solutions: Glycine in Light and Heavy Water
Jian Sun et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Atomic and electronic structures of an extremely fragile liquid
Shinji Kohara et al.
NATURE COMMUNICATIONS (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Spatial decomposition and assignment of infrared spectra of simple ions in water from mid-infrared to THz frequencies: Li+(aq) and F-(aq)
Maciej Smiechowski et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Chemometric Method of Spectra Analysis Leading to Isolation of Lysozyme and CtDNA Spectra Affected by Osmolytes
Piotr Bruzdziak et al.
APPLIED SPECTROSCOPY (2012)
Apparent molar volumes and compressibilities of electrolytes and ions in γ-butyrolactone
Joanna Krakowiak et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2012)
GBL-based electrolyte for Li-ion battery: thermal and electrochemical performance
Dmitry Belov et al.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY (2012)
Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide
Dorota Warminska et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Van der Waals effects in ab initio water at ambient and supercritical conditions
Romain Jonchiere et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional
Matthew J. McGrath et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Fityk: a general-purpose peak fitting program
Marcin Wojdyr
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
Matthias Heyden et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Vibrational spectroscopy of semiheavy water (HDO) as a probe of solute hydration
Maciej Smiechowski et al.
PURE AND APPLIED CHEMISTRY (2010)
Chemometric determination of solute-affected solvent vibrational spectra as a superior way of information extraction on solute solvation phenomena
Piotr Bruzdziak et al.
VIBRATIONAL SPECTROSCOPY (2010)
PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations
L. Martinez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Effects of Urea and Trimethylamine-N-oxide on the Properties of Water and the Secondary Structure of Hen Egg White Lysozyme
Aneta Panuszko et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Characterization of two lactones in liquid phase: an experimental and computational approach
Santiago Aparicio et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
ATR FT-IR H2O spectra of acidic aqueous solutions.: Insights about proton hydration
Maciej Smiechowski et al.
JOURNAL OF MOLECULAR STRUCTURE (2008)
Hydration of simple amides. FTIR spectra of HDO and theoretical studies
Aneta Panuszko et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Effects of cyclic carbonates as additives to γ-butyrolactone electrolytes for rechargeable lithium cells
Shin-chi Kinoshita et al.
JOURNAL OF POWER SOURCES (2008)
Solvation of cobalt(II) and trifluoromethanesulfonate ions in N,N-dimethylformamide-methanol mixed solvent studied by means of FT-IR spectroscopy
Ewa Kamienska-Piotrowicz et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2007)
Development of many-body polarizable force fields for Li-battery applications: 2. LiTFSI-doped oligoether, polyether, and carbonate-based electrolytes
O Borodin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
C-H...O hydrogen bonds in small ring carbonyl compounds:: Vibrational spectroscopy and ab initio calculations
PD Vaz et al.
STRUCTURAL CHEMISTRY (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Studies of anion solvation in polar aprotic solvents
WR Fawcett et al.
JOURNAL OF MOLECULAR LIQUIDS (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)
Ion-solvent interactions in acetonitrile solutions of lithium iodide and tetrabutylammonium iodide
AK Mollner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics
R Iftimie et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Quantum corrections to classical time-correlation functions:: Hydrogen bonding and anharmonic floppy modes
R Ramírez et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Liquid water from first principles: Investigation of different sampling approaches
IFW Kuo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Computational study of γ-butyrolactone and Li+/γ-butyrolactone in gas and liquid phases
M Masia et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
γ-Butyrolactone-acetonitrile solution of triethylmethylammonium tetrafluoroborate as an electrolyte for double-layer capacitors
MS Ding et al.
JOURNAL OF POWER SOURCES (2004)
Ionic hydration in LiPF6, NaPF6, and KPF6 aqueous solutions derived from infrared HDO spectra
M Smiechowski et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Nonaqueous liquid electrolytes for lithium-based rechargeable batteries
K Xu
CHEMICAL REVIEWS (2004)
Molecular mechanics (MM4) studies of carboxylic acids, esters, and lactones
JH Lii
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Intermolecular interactions in lactone-based electrolytes
M Caillon-Caravanier et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2002)
Ionic hydration behavior derived from infrared spectra in HDO
J Stangret et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
DEMS study of gas evolution at thick graphite electrodes for lithium-ion batteries:: the effect of γ-butyrolactone
M Lanz et al.
JOURNAL OF POWER SOURCES (2001)
New thin lithium-ion batteries using a liquid electrolyte with thermal stability
N Takami et al.
JOURNAL OF POWER SOURCES (2001)
Excess molar volumes and viscosities for binary mixtures of γ-butyrolactone with methyl formate, ethyl formate, methyl acetate, ethyl acetate, and acetonitrile at 298.15 K
H Lu et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2001)
An Insight Into the Interactions Between LiN(CF3SO2)2 - γBL/DMF - PMMA by FTIR Spectroscopy
M. Deepa et al.
IONICS (2000)
Ionic conduction and self-diffusion near infinitesimal concentration in lithium salt-organic solvent electrolytes
Y Aihara et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Relative permittivities, densities, refractive indices and ultrasound velocities of the binary systems of γ-butyrolactone with methanol, ethanol, 1-butanol, and 1-octanol
G Ritzoulis et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2000)
Share Paper
