The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity

Characteristics of K + and Rb + as “structure-breaking” ions in dilute aqueous solution: Insights from ONIOM-XS MD simulations

(2016) Pattrawan Sripa et al.   CHEMICAL PHYSICS

Investigation on species distribution and EXAFS structure of aqueous rubidium pentaborate solutions

(2016) J.T. Miao et al.   JOURNAL OF MOLECULAR STRUCTURE

Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates

(2016) Noelia Morales et al.   Journal of Physical Chemistry Letters

High-resolution Measurement of Contact Ion-pair Structures in Aqueous RbCl Solutions from the Simultaneous Corefinement of their Rb and Cl K-edge XAFS and XRD Spectra

(2016) Van-Thai Pham et al.   JOURNAL OF SOLUTION CHEMISTRY

Differential Deformability of the DNA Minor Groove and Altered BI/BII Backbone Conformational Equilibrium by the Monovalent Ions Li+, Na+, K+, and Rb+ via Water-Mediated Hydrogen Bonding

(2015) Alexey Savelyev et al.   Journal of Chemical Theory and Computation

An EXAFS study on the effects of natural organic matter and the expandability of clay minerals on cesium adsorption and mobility

(2014) Q.H. Fan et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+

(2014) Elsa Galbis et al.   JOURNAL OF CHEMICAL PHYSICS

A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy

(2014) Iradwikanari Waluyo et al.   JOURNAL OF CHEMICAL PHYSICS

Differential Impact of the Monovalent Ions Li+, Na+, K+, and Rb+ on DNA Conformational Properties

(2014) Alexey Savelyev et al.   Journal of Physical Chemistry Letters

Investigation of cesium adsorption on soil and sediment samples from Fukushima Prefecture by sequential extraction and EXAFS technique

(2013) HAIBO QIN et al.   GEOCHEMICAL JOURNAL

Ion-pairing in aqueous CaCl2 and RbBr solutions: Simultaneous structural refinement of XAFS and XRD data

(2013) Van-Thai Pham et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb+ and Cs+

(2012) Takashi Ikeda et al.   JOURNAL OF CHEMICAL PHYSICS

A set of molecular models for alkali and halide ions in aqueous solution

(2012) Stephan Deublein et al.   JOURNAL OF CHEMICAL PHYSICS

On the Structure of Aqueous Cesium Fluoride and Cesium Iodide Solutions: Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling

(2012) Viktória Mile et al.   JOURNAL OF PHYSICAL CHEMISTRY B

EXAFS−XANES Evidence of in Situ Cesium Reduction in Cs−Ru/C Catalysts for Ammonia Synthesis

(2011) Ilenia Rossetti et al.   INORGANIC CHEMISTRY

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

(2011) Johan Mähler et al.   INORGANIC CHEMISTRY

Anisotropic Water Reorientation around Ions

(2011) K. J. Tielrooij et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solving the Hydration Structure of the Heaviest Actinide Aqua Ion Known: The Californium(III) Case

(2010) Elsa Galbis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

On the structure of aqueous cesium bromide solutions: Diffraction experiments, molecular dynamics simulations and Reverse Monte Carlo modeling

(2010) Viktória Mile et al.   JOURNAL OF MOLECULAR LIQUIDS

Parameter-free calculations of X-ray spectra with FEFF9

(2010) John J. Rehr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cooperativity in Ion Hydration

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

Dynamics and Structure of Ln(III)−Aqua Ions: A Comparative Molecular Dynamics Study Using ab Initio Based Flexible and Polarizable Model Potentials

(2009) Alessandra Villa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the Structure of Aqueous Cesium Chloride Solutions by Combining Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling

(2009) Viktória Mile et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A theoretical study of the hydration of Rb+ by Monte Carlo simulations with refined ab initio-based model potentials

(2009) María Luisa San-Román et al.   THEORETICAL CHEMISTRY ACCOUNTS

Influence of multi-electron excitation on EXAFS spectroscopy of trivalent rare-earth ions and elucidation of change in hydration number through the series

(2008) A. Ohta et al.   AMERICAN MINERALOGIST

On the Molecular Mechanism of Water Reorientation

(2008) Damien Laage et al.   JOURNAL OF PHYSICAL CHEMISTRY B