Understanding the microsolvation of salts in molecular clusters

Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest

(2014) Mária Sudolská et al.   JOURNAL OF MOLECULAR MODELING

Stable Salt–Water Cluster Structures Reflect the Delicate Competition between Ion–Water and Water–Water Interactions

(2014) Cheng-Wen Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anomalous water diffusion in salt solutions

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

A theoretical investigation of the α-MnO2 (110) surface

(2014) Yue Liu et al.   Computational and Theoretical Chemistry

Structural motifs of pre-nucleation clusters

(2013) Y. Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Contact versus Solvent-Shared Ion Pairs in Saturated NiCl2 Aqueous Solution: A DFT, CPMD, and EXAFS Investigation

(2013) Fei-Fei Xia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations

(2013) Ren-Zhong Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interionic Hydration Structures of NaCl in Aqueous Solution: A Combined Study of Quantum Mechanical Cluster Calculations and QM/EFP-MD Simulations

(2012) Manik K. Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The relative helix and hydrogen bond stability in the B domain of protein A as revealed by integrated tempering sampling molecular dynamics simulation

(2011) Qiang Shao et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Theoretical Model for Ion Cooperativity in Aqueous Solutions of Simple Inorganic Salts and Its Effect on Water Surface Tension

(2011) Yi Qin Gao   JOURNAL OF PHYSICAL CHEMISTRY B

Direct Observation of Triple Ions in Aqueous Solutions of Nickel(II) Sulfate: A Molecular Link Between the Gas Phase and Bulk Behavior

(2011) Detlef Schröder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations

(2011) Yuan Feng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stable prenucleation mineral clusters are liquid-like ionic polymers

(2011) Raffaella Demichelis et al.   Nature Communications

Temperature Dependence of Hydrogen-Bond Stability in β-Hairpin Structures

(2010) Qiang Shao et al.   Journal of Chemical Theory and Computation

Effects of Turn Stability and Side-Chain Hydrophobicity on the Folding of β-Structures

(2010) Qiang Shao et al.   JOURNAL OF MOLECULAR BIOLOGY

Thermodynamics and kinetics simulations of multi-time-scale processes for complex systems

(2008) Yi Qin Gao et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

An integrate-over-temperature approach for enhanced sampling

(2008) Yi Qin Gao   JOURNAL OF CHEMICAL PHYSICS