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PubMed Publications| Keyword search (4,164 papers available) |  |
"J Chem Theory Comput" Category Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Development of Semiempirical Models for Proton Transfer Reactions in Water | Shihao Wang | 26588263 CERMM |
| 2 | A Simple Additive Potential Model for Simulating Hydrogen Peroxide in Chemical and Biological Systems | Esam A Orabi | 29630362 CERMM |
| Title: | Development of Semiempirical Models for Proton Transfer Reactions in Water | ||||
| Authors: | Shihao Wang | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/26588263/ | ||||
| DOI: | 10.1021/ct500164h | ||||
| Publication: | Journal of chemical theory and computation | ||||
| Keywords: | |||||
| PMID: | 26588263 | Category: | J Chem Theory Comput | Date Added: | 2019-06-04 |
| Dept Affiliation: |
CERMM
1 Department of Chemistry and Biochemistry and Centre for Research in Molecular Modeling (CERMM) and ‡Department of Physics, Concordia University , Montréal, Canada. |
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Description: |
This letter presents a method for the parametrization of semiempirical models for proton transfer reactions in water clusters. Two new models are developed: AM1-W, which is a reparameterization of the classic AM1 model, and AM1PG-W, which is a modified AM1-like model including a pairwise correction to the core repulsion function. Both models show good performance on hydrogen-bonding energies and on proton transfer energy profiles, which are of great importance for proton transfer reactions in... |
