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PubMed Publications| Keyword search (4,164 papers available) |  |
"Esam A Orabi" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Polarizable Interaction Model for Liquid, Supercritical, and Aqueous Ammonia | Esam A Orabi | 26583551 CERMM |
| 2 | Molecular Dynamics Investigation of Alkali Metal Ions in Liquid and Aqueous Ammonia | Esam A Orabi | 26583725 CERMM |
| 3 | Simulation of Liquid and Supercritical Hydrogen Sulfide and of Alkali Ions in the Pure and Aqueous Liquid | Esam A Orabi | 26588292 CERMM |
| 4 | Cation-π and π-π Interactions in Aqueous Solution Studied Using Polarizable Potential Models | Esam A Orabi | 26592880 CERMM |
| 5 | Cation-π Interactions between Quaternary Ammonium Ions and Amino Acid Aromatic Groups in Aqueous Solution | Esam A Orabi | 29397727 CERMM |
| 6 | Modeling Protein S-Aromatic Motifs Reveals Their Structural and Redox Flexibility | Esam A Orabi | 29533644 CERMM |
| 7 | A Simple Additive Potential Model for Simulating Hydrogen Peroxide in Chemical and Biological Systems | Esam A Orabi | 29630362 CERMM |
| Title: | Polarizable Interaction Model for Liquid, Supercritical, and Aqueous Ammonia | ||||
| Authors: | Esam A Orabi | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/26583551/ | ||||
| DOI: | 10.1021/ct301123j | ||||
| Publication: | Journal of chemical theory and computation | ||||
| Keywords: | |||||
| PMID: | 26583551 | Category: | Date Added: | 2015-11-20 | |
| Dept Affiliation: |
CERMM
1 Department of Chemistry and Biochemistry and Centre for Research in Molecular Modeling (CERMM), Concordia University, 7141 Sherbrooke Street West, Montréal, Québec H4B 1R6, Canada. |
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Description: |
A polarizable model for ammonia is optimized based on the ab initio properties of the NH3 molecule and the NH3-NH3 and NH3-H2O dimers calculated at the MP2 level. For larger (NH3)m, NH3(H2O)n, and H2O(NH3)n clusters (m = 2-7 and n = 1-4), the model yields structural and binding energies in good agreement with ab initio calculations without further adjustments. It also reproduces the structure, density, heat of vaporization, self-diffusion coefficient, heat capacity, and isothermal... |
