Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation
- Andrew P. Jones
- Jason Crain
- et al.
- 2013
- Physical Review B - CMMP
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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6 results for Troy W. Whitfield
Low variance energy estimators for systems of quantum Drude oscillators: Treating harmonic path integrals with large separations of time scales
- Troy W. Whitfield
- Glenn J. Martyna
- 2007
- Journal of Chemical Physics
A unified formalism for many-body polarization and dispersion: The quantum Drude model applied to fluid xenon
- Troy W. Whitfield
- Glenn J. Martyna
- 2006
- Chemical Physics Letters
Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics
- T.W. Whitfield
- J. Crain
- et al.
- 2006
- Journal of Chemical Physics
Structure and hydrogen bonding in neat N-methylacetamide: Classical molecular dynamics and raman spectroscopy studies of a liquid of peptidic fragments
- T.W. Whitfield
- G. Martyna
- et al.
- 2005
- Journal of Physical Chemistry B
Liquid NMA: A surprisingly realistic model for hydrogen bonding motifs in proteins
- Troy W. Whitfield
- Glenn J. Martyna
- et al.
- 2005
- Chemical Physics Letters