Norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting drude oscillators: Application to solid xenon
- Andrew Jones
- Andrew Thompson
- et al.
- 2009
- Physical Review B - CMMP
Paper
Publications
47 results for Jason Crain
A simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations
- Raphael Z. Troitzsch
- Paul R. Tulip
- et al.
- 2008
- Biophysical Journal
PaperMolecular mechanisms of cryoprotection in aqueous proline: light scattering and molecular dynamics simulations
- R.Z. Troitzsch
- H. Vass
- et al.
- 2008
- Journal of Physical Chemistry B
PaperMolecular recognition with DNA nanoswitches: Effects of single base mutations on structure
- C.P. Mountford
- A.H. Buck
- et al.
- 2008
- Journal of Physical Chemistry B
PaperStructure of aqueous proline via parallel tempering molecular dynamics and neutron diffraction
- R.Z. Troitzsch
- G. Martyna
- et al.
- 2007
- Journal of Physical Chemistry B
PaperSolution structure of the aqueous model peptide N-methylacetamide
- Susan K. Allison
- Simon P. Bates
- et al.
- 2006
- Journal of Physical Chemistry B
PaperStructural 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
PaperStructure 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
PaperLiquid NMA: A surprisingly realistic model for hydrogen bonding motifs in proteins
- Troy W. Whitfield
- Glenn J. Martyna
- et al.
- 2005
- Chemical Physics Letters
PaperSegregation in aqueous methanol enhanced by cooling and compression
- L. Dougan
- R. Hargreaves
- et al.
- 2005
- Journal of Chemical Physics
Paper