Reviews in Computational Chemistry, Volume 32

..FIGURE 2 Schematic showing choline chloride (ChCl) and urea mixed in the rat...FIGURE 3 Illustration of a possible complex formation in reline DES (ChCl–urea i...FIGURE 4 Molecular structures of commonly used halide salts and hydrogen bond do...FIGURE 5 Optimized structures for selected DES systems: (top left) ChCl‐Urea (1 ...FIGURE 6 Ab initio calculations showing hydrogen bonds formed between glycerol m...FIGURE 7 Comparison of liquid density data obtained from simulations (solid symb...FIGURE 8 (a) Experimental and simulated viscosities from multiple FF combination...FIGURE 9 Average mean squared displacement as a function of time at (a) 298 K an...FIGURE 10 Calculated beta‐parameter as a function of time for CCU at (a) 298 K a...FIGURE 11 Radial distribution functions of selective interactions for (a) urea, ...FIGURE 12 Average fraction of H‐bonds of the type (a) NH–O=C and (b) NH–Cl−. ...FIGURE 13 CDF to examine hydrogen bonding interactions in the aqueous reline sys...FIGURE 14 CDFs for selected interactions in reline. FIGURE 15 Hydrogen bond lifetimes, tres, for selected atoms in CCLev system. ...FIGURE 16 Spatial distribution functions for (a) urea, (b) ethylene glycol, (c) ...

1 Cover

2 Table of Contents

3 Title Page REVIEWS IN COMPUTATIONAL CHEMISTRY, VOLUME 32 Edited by ABBY L. PARRILL College of Arts and Sciences, The University of Memphis, Memphis, TN, USA KENNY B. LIPKOWITZ Office of Naval Research, Arlington, VA, USA

4 Copyright

5 List of Contributors

6 Preface

7 Contributors to Previous Volumes

8 Begin Reading

9 Index

10 Wiley End User License Agreement

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Edited by

ABBY L. PARRILLCollege of Arts and Sciences, The University of Memphis, Memphis, TN, USA

KENNY B. LIPKOWITZOffice of Naval Research, Arlington, VA, USA

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