Revisiting the hydration structure of aqueous Na+

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

(2016) L. B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Local Aqueous Solvation Structure Around Ca2+ During Ca2+···Cl– Pair Formation

(2016) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration

(2015) Marielle Soniat et al.   Journal of Chemical Theory and Computation

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al3+·(H2O)6, and Aqueous Al(OH)4–

(2015) John L. Fulton et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

(2014) Alex P. Gaiduk et al.   CHEMICAL PHYSICS LETTERS

Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

(2014) Michael F. Harrach et al.   JOURNAL OF CHEMICAL PHYSICS

Persistent Ion Pairing in Aqueous Hydrochloric Acid

(2014) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions

(2014) Yi Yao et al.   Journal of Physical Chemistry Letters

Hydration structure of Na+and K+fromab initiomolecular dynamics based on modern density functional theory

(2014) Arindam Bankura et al.   MOLECULAR PHYSICS

Aqueous solutions: state of the art in ab initio molecular dynamics

(2014) A. A. Hassanali et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Anomalous water diffusion in salt solutions

(2014) Yun Ding et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations

(2013) Filip Moučka et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration structure of salt solutions from ab initio molecular dynamics

(2013) Arindam Bankura et al.   JOURNAL OF CHEMICAL PHYSICS

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

(2012) K. Lopata et al.   Journal of Chemical Theory and Computation

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

(2012) John L. Fulton et al.   Journal of Physical Chemistry Letters

X-Treme beamline at SLS: X-ray magnetic circular and linear dichroism at high field and low temperature

(2012) Cinthia Piamonteze et al.   JOURNAL OF SYNCHROTRON RADIATION

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

(2012) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution

(2011) Johan Mähler et al.   INORGANIC CHEMISTRY

Dependence of dispersion coefficients on atomic environment

(2011) Erin R. Johnson   JOURNAL OF CHEMICAL PHYSICS

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Probing the Hydration Structure of Polarizable Halides: A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion

(2010) John L. Fulton et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure of Hydronium (H3O+)/Chloride (Cl−) Contact Ion Pairs in Aqueous Hydrochloric Acid Solution: A Zundel-like Local Configuration

(2010) John L. Fulton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-Edge XAFS Multiple Scattering and Molecular Dynamics Simulations

(2009) John L. Fulton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On “the complete basis set limit” and plane-wave methods in first-principles simulations of water

(2008) Susan B. Rempe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS