Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

Coupled Semiempirical Quantum Mechanics and Molecular Mechanics (QM/MM) Calculations on the Aqueous Solvation Free Energies of Ionised Molecules

Thumbnail Image

Date

1999

Authors

Cummins, Peter
Gready, Jill

Journal Title

Journal ISSN

Volume Title

Publisher

John Wiley & Sons Inc

Abstract

The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical (QM/MM) model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P

Description

Keywords

Keywords: Electrostatics; Free energy; Polarization; Quantum mechanical/molecular mechanical; Solvation

Citation

URI

http://hdl.handle.net/1885/92447

Collections

ANU Research Publications

Source

Journal of Computational Chemistry

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

Restricted until

2037-12-31

Downloads

File
Description
01_Cummins_Coupled_Semiempirical_Quantum_1999.pdf (239.61 KB)

DSpace software copyright © 2002-2026 LYRASIS