Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations

Water Wires in Aqueous Solutions from First-Principles Calculations

(2015) Gül Bekçioğlu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments

(2015) Hossam Elgabarty et al.   Nature Communications

H-Bonding Competition and Clustering in Aqueous LiI

(2013) Christoph Allolio et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanisms of Acceleration and Retardation of Water Dynamics by Ions

(2013) Guillaume Stirnemann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Aqueous solutions of divalent chlorides: Ions hydration shell and water structure

(2012) F. Bruni et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Mechanisms of Ion-Specific Effects on Proteins

(2012) Kelvin B. Rembert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Specific Ion Effects on Water Structure and Dynamics beyond the First Hydration Shell

(2010) Dietmar Paschek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water

(2010) Douglas R. Banyai et al.   MAGNETIC RESONANCE IN CHEMISTRY

Cooperativity in Ion Hydration

(2010) K. J. Tielrooij et al.   SCIENCE

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

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

Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes

(2009) Damien Laage et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion Pairing in Ethanol/Water Solution Probed by Electrophoretic and Diffusion NMR

(2009) Fredrik Hallberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Car–Parrinello Molecular Dynamics Simulations of CaCl2Aqueous Solutions

(2008) Teodora Todorova et al.   Journal of Chemical Theory and Computation