Frontiers in Molecular Simulations
Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations
Article first published online: 5 JUN 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Seventh Congress of the International Society for Theoretical Chemical Physics
Volume 113, Issue 3, pages 330–335, 5 February 2013
How to Cite
Ueno, S., Tanimura, Y. and Ten-no, S. (2013), Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations. Int. J. Quantum Chem., 113: 330–335. doi: 10.1002/qua.24179
- Issue published online: 17 DEC 2012
- Article first published online: 5 JUN 2012
- Manuscript Accepted: 27 APR 2012
- Manuscript Revised: 24 APR 2012
- Manuscript Received: 8 JAN 2012
- Global COE Program, International Center for Integrated Research, Advanced Education in Material Science, Kyoto University, Japan Society for the Promotion of Science. Grant Number: B19350011
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