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The Journal of Chemical Physics, ISSN 0021-9606, 04/2019, Volume 150, Issue 13, p. 134102
A reduced set of reaction coordinates is often employed in chemistry to describe the collective change between reactants and products within the context of... 
SPACE | AL-27 | ANATOMY | FORCE | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ION | COORDINATION NUMBERS | HYDRATION | TRANSITION-STATE THEORY | WATER | Solvents | Organic chemistry | Permutations | Mathematical analysis | Ion pairs | Search engines | Variations | Transformations
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 02/2019, Volume 10, Issue 3, pp. 406 - 412
A systematic analysis of the hydration structure of Cs+ ions in solution is derived from simulations carried out using a series of molecular models built upon... 
I-TTM MODEL | DIFFRACTION EXPERIMENTS | ALKALI | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | DIMER | POTENTIAL-ENERGY SURFACE | COUPLED 6-DIMENSIONAL CALCULATIONS | LIQUID WATER | ROTATION-TUNNELING STATES | MOLECULAR-DYNAMICS SIMULATIONS | METAL-IONS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2018, Volume 692, Issue C
The phenomena of solvent exchange control the process of solvating ions, protons, and charged molecules. Building upon our extension of Marcus’ philosophy of... 
AIMD | Classical MD | Solvent Exchange | Landau-Zener Transmission Coe_cient | 2DIR | Marcus Theory
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2016, Volume 643, Issue C
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 22, p. 222820
Studies on ion pairing at interfaces have been intensified recently because of their importance in many chemical reactive phenomena, such as ion–ion... 
SURFACE | CHEMISTRY, PHYSICAL | MOLECULAR-DYNAMICS | MODELS | FORCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 24
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, p. 3470
We present a theory for ion pair dissociation and association, motivated by the concepts of Marcus theory of electron transfer. Despite the extensive research... 
Water chemistry | Computer simulation | Coordination numbers | Correlation analysis | Ion pairs | Reaction kinetics | Molecular dynamics | Electron transfer | Ions | Biological activity | Molecular chains
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 12/2018, Volume 122, Issue 48, pp. 10907 - 10912
Pulsed field gradient nuclear magnetic resonance (PFG-NMR) measurements were successfully applied to the Al ( I = 5/2) nucleus in concentrated electrolytes to... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 128, Issue 12
Journal Article
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, ISSN 1520-6106, 11/2018, Volume 122, Issue 50
Sodium aluminate electrolytes are of industrial and geochemical importance as intermediates in the Bayer process for aluminum refining and high-level nuclear... 
NMR, QENS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2015, Volume 142, Issue 19
Journal Article
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, ISSN 1520-6106, 01/2018, Volume 122, Issue 13
Understanding the nature of ionic hydration at a fundamental level has eluded scientists despite intense interest for nearly a century. In particular, the... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Journal Article
Chemical Science, ISSN 2041-6520, 9/2017, Volume 8, Issue 9, pp. 6131 - 6140
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values... 
Chemistry
Journal Article
ISSN 2041-6520, 8/2017, Volume 8, Issue 9, pp. 6131 - 614
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values... 
Journal Article
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, ISSN 1520-6106, 06/2018, Volume 122, Issue 29
We report the characterization of prenucleation species is essential to understand crystallization mechanisms across many chemical systems and often involves... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2018, Volume 122, Issue 48, pp. 10907 - 10912
Pulsed field gradient nuclear magnetic resonance (PFG-NMR) measurements were successfully applied to the 27Al (I = 5/2) nucleus in concentrated electrolytes to... 
quadrupolar Diffusion NMR, Electrolytes, Sodium Aluminate, Aluminum Hydroxide
Journal Article
Proceedings of the National Academy of Sciences of the United States, ISSN 0027-8424, 02/2017, Volume 114, Issue 8, p. 1801
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 11/2006, Volume 110, Issue 47, pp. 23644 - 23654
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2015, Volume 137, Issue 6, p. 2409
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2007, Volume 127, Issue 5
Journal Article
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