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Development of Semiempirical Models for Proton Transfer Reactions in Water

Author(s): Shihao Wang

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-...

Article GUID: 26588263
A Simple Additive Potential Model for Simulating Hydrogen Peroxide in Chemical and Biological Systems

Author(s): Esam A Orabi

Hydrogen peroxide (H(2)O(2)) has numerous industrial, environmental, medical, cosmetic, and biological applications. Given its importance, we provide a simple model as an alternative to experiment for studying the properties of pure liquid H(2)O(2) and its ...

Article GUID: 29630362
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
Category:J Chem Theory Comput
PMID:26588263
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.

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...