Hydration structure of salt solutions from ab initio molecular dynamics

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

(2012) Christopher N. Rowley et al.   Journal of Chemical Theory and Computation

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

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

(2011) Johan Mähler et al.   INORGANIC CHEMISTRY

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

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

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

Thermodynamics of ion selectivity in the KcsA K+channel

(2011) Purushottam D. Dixit et al.   JOURNAL OF GENERAL PHYSIOLOGY

Perspectives on: Ion selectivity

(2011) Olaf S. Andersen   JOURNAL OF GENERAL PHYSIOLOGY

Origins of ion selectivity in potassium channels from the perspective of channel block

(2011) Crina M. Nimigean et al.   JOURNAL OF GENERAL PHYSIOLOGY

Structural studies of ion selectivity in tetrameric cation channels

(2011) Amer Alam et al.   JOURNAL OF GENERAL PHYSIOLOGY

Ion selectivity in channels and transporters

(2011) Benoît Roux et al.   JOURNAL OF GENERAL PHYSIOLOGY

Sodium Ion Binding Sites and Hydration in the Lumen of a Bacterial Ion Channel from Molecular Dynamics Simulations

(2011) Vincenzo Carnevale et al.   Journal of Physical Chemistry Letters

Peering into the spark of life

(2011) Richard Horn   NATURE

The crystal structure of a voltage-gated sodium channel

(2011) Jian Payandeh et al.   NATURE

Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

(2010) Denis Bucher et al.   BIOPHYSICAL JOURNAL

Ion channels in toxicology

(2010) Iván Restrepo-Angulo et al.   JOURNAL OF APPLIED TOXICOLOGY

Hydration and coordination of K+ solvation in water from ab initio molecular-dynamics simulation

(2010) Yi Liu 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

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Classical and QM/MM MD simulations of sodium(I) and potassium(I) ions in aqueous solution

(2010) S. Sikander Azam et al.   JOURNAL OF MOLECULAR LIQUIDS

Local Effects in the X-ray Absorption Spectrum of Salt Water

(2010) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Ions on the Structure of Water: Structure Making and Breaking

(2009) Yizhak Marcus   CHEMICAL REVIEWS

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Self-Consistent Polarization Density Functional Theory: Application to Argon†

(2009) Katie A. Maerzke 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

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

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

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

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