Changes in the hydration structure of imidazole upon protonation: Neutron scattering and molecular simulations

On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility

(2016) Andres Henao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydration of Caffeine at High Temperature by Neutron Scattering and Simulation Studies

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

Amphipathic Solvation of Indole: Implications for the Role of Tryptophan in Membrane Proteins

(2015) Andrew J. Johnston et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

(2014) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

(2013) Eva Pluhařová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How Water Dissolves in Protic Ionic Liquids

(2012) Robert Hayes et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aqueous Guanidinium–Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion–Protein Interactions

(2012) Mario Vazdar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Small angle neutron scattering from 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids ([Cnmim][PF6], n=4, 6, and 8)

(2010) Christopher Hardacre 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

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields

(2010) Erik Wernersson et al.   Journal of Chemical Theory and Computation

Structure and Dynamics of 1-Ethyl-3-methylimidazolium Acetate via Molecular Dynamics and Neutron Diffraction

(2010) D. T. Bowron et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Attractive Interactions between Side Chains of Histidine-Histidine and Histidine-Arginine-Based Cationic Dipeptides in Water

(2010) Jan Heyda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Amphiphilicity determines nanostructure in protic ionic liquids

(2010) Robert Hayes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular simulation of ionic liquids: current status and future opportunities

(2009) E J Maginn   JOURNAL OF PHYSICS-CONDENSED MATTER

Quantum Differences between Heavy and Light Water

(2008) A. K. Soper et al.   PHYSICAL REVIEW LETTERS