Related references
Note: Only part of the references are listed.DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic-hydrophobic characteristic
A. Panuszko et al.
JOURNAL OF MOLECULAR LIQUIDS (2019)
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)
Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent
Alexander Korotkevich et al.
FLUID PHASE EQUILIBRIA (2017)
Excess molar volume and viscosity deviation for binary mixtures of γ-butyrolactone with dimethyl sulfoxide
Joanna Krakowiak et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2017)
Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
Maciej Smiechowski
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2017)
Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
Maciej Smiechowski et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Moving-window two-dimensional correlation spectroscopy and perturbation-correlation moving-window two-dimensional correlation spectroscopy
Shigeaki Morita et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2017)
Quantifying Hydrogen-Bond Populations in Dimethyl Sulfoxide/Water Mixtures
Kwang-Im Oh et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures
Sho Imoto et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
On investigation of aggregation of molecular dipoles in liquids
J. Swiergiel et al.
JOURNAL OF MOLECULAR LIQUIDS (2016)
Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction
Maoping Pu et al.
CHEMISTRY-A EUROPEAN JOURNAL (2015)
Revisiting the Aqueous Solutions of Dimethyl Sulfoxide by Spectroscopy in the Mid- and Near-Infrared: Experiments and Car-Parrinello Simulations
Victoria M. Wallace et al.
JOURNAL OF PHYSICAL CHEMISTRY B (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)
Voronoi dipole moments for the simulation of bulk phase vibrational spectra
Martin Thomas 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)
Polarizable Model for DMSO and DMSO-Water Mixtures
Stephan J. Bachmann et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Aqueous solutions: state of the art in ab initio molecular dynamics
Ali A. Hassanali et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Temperature dependence of associative equilibria of DMSO according to raman scattering spectra
S. A. Kirillov et al.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Raman bandshape analysis on C-H and CSC stretching modes of dimethyl sulfoxide in liquid binary mixture: Comparative study with quantum-chemical calculations
Ganesh Upadhyay et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Self-Association and Picosecond Dynamics in Liquid Dimethyl Sulfoxide
Sviatoslav A. Kirillov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Computing vibrational spectra from ab initio molecular dynamics
Martin Thomas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Solvent dependent frequency shift and Raman noncoincidence effect of S=O stretching mode of Dimethyl sulfoxide in liquid binary mixtures
Ganesh Upadhyay et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water
Matthias Heyden et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (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)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Experimental Studies and Thermodynamic Modeling of the Solubilities of Potassium Nitrate, Potassium Chloride, Potassium Bromide, and Sod him Chloride in Dimethyl Sulfoxide
Bingwen Long
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2011)
Rattling the cage: Micro- to mesoscopic structure in liquids as simple as argon and as complicated as water
David A. Turton et al.
JOURNAL OF MOLECULAR LIQUIDS (2011)
On Intermolecular Dipolar Coupling in Two Strongly Polar Liquids: Dimethyl Sulfoxide and Acetonitrile
Jan Jadzyn et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Reconsideration of the anomalous dielectric behavior of dimethyl sulfoxide in the pure liquid state
Toshiyuki Shikata et al.
PHYSICAL CHEMISTRY 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)
PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations
L. Martinez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Polarizable force field for water-dimethyl sulfoxide systems: II properties of mixtures by molecular dynamics simulations
Qiang Zhang et al.
JOURNAL OF MOLECULAR LIQUIDS (2009)
Temperature effects on the structure and dynamics of liquid dimethyl sulfoxide: A molecular dynamics study
Michail Chalaris et al.
FLUID PHASE EQUILIBRIA (2008)
Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?
Timothy Clark et al.
JOURNAL OF MOLECULAR MODELING (2008)
Surface tension and refractive index of dialkylsulfoxide plus water mixtures at several temperatures
Shiraz A. Markarian et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2007)
Hydrogen bonding definitions and dynamics in liquid water
R. Kumar et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Structure of acetone and dimethyl sulfoxide from Monte Carlo simulations and MM2 calculations
Joao Manuel Marques Cordeiro
PHYSICS AND CHEMISTRY OF LIQUIDS (2007)
Computational simulations and a practical application of moving-window two-dimensional correlation spectroscopy
Shigeaki Morita et al.
JOURNAL OF MOLECULAR STRUCTURE (2006)
New evaluation of reconstructed spatial distribution function from radial distribution functions
Daisuke Yokogawa et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Orientational correlations in liquid acetone and dimethyl sulfoxide: A comparative study
SE McLain et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals
R Iftimie et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
Penetration enhancers
AC Williams et al.
ADVANCED DRUG DELIVERY REVIEWS (2004)
An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures
DP Geerke et al.
JOURNAL OF PHYSICAL CHEMISTRY B (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)
Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture
B Kirchner 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)
Vibrational spectroscopic force field studies of dimethyl sulfoxide and hexakis(dimethyl sulfoxide)scandium(III) iodide, and crystal and solution structure of the hexakis(dimethyl sulfoxide)scandium(III) ion
MY Skripkin et al.
DALTON TRANSACTIONS (2004)
X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO
U Onthong et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil
MP Gaigeot et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
An improved dimethyl sulfoxide force field for molecular dynamics simulations
P Bordat et al.
CHEMICAL PHYSICS LETTERS (2003)
The structure of a DMSO-water mixture from Car-Parrinello simulations
B Kirchner et al.
CHEMICAL PHYSICS LETTERS (2002)
A flexible all-atom model of dimethyl sulfoxide for molecular dynamics simulations
ML Strader et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Microscopic structure of liquid dimethyl sulphoxide and its electrolyte solutions: molecular dynamics simulations
AK Adya et al.
MOLECULAR PHYSICS (2001)
Molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixture
A Vishnyakov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Resolving the hydrogen bond dynamics conundrum
A Luzar
JOURNAL OF CHEMICAL PHYSICS (2000)
Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate H-1 NMR PFG measurements
M Holz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Two-dimensional FT-IR correlation analysis of the phase transitions in a liquid crystal, 4 '-n-octyl-4-cyanobiphenyl (8CB)
M Thomas et al.
VIBRATIONAL SPECTROSCOPY (2000)