R
Roger Impey
Researcher at National Research Council
Publications - 53
Citations - 35446
Roger Impey is an academic researcher from National Research Council. The author has contributed to research in topics: Grid & Cloud computing. The author has an hindex of 18, co-authored 53 publications receiving 31150 citations.
Papers
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Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
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Molecular model for aqueous ferrous–ferric electron transfer
TL;DR: In this article, a molecular model for studying the prototypical ferric-ferrous electron transfer process in liquid water is presented, and the validity of the tight binding model is examined.
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Spectroscopic and transport properties of water
TL;DR: In this paper, the potential energy function of molecular dynamics has been used to study the dynamical properties of liquid water at several state points, including self diffusion coefficient, N.M.R relaxation times, infrared and Raman spectra, and functions relevant to coherent and incoherent inelastic neutron scattering and to dielectric relaxation.
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On the infrared and raman spectra of water in the region 5–250 cm−1
P.A. Madden,Roger Impey +1 more
TL;DR: In this article, the far infrared absorption coefficient and R (ω) representation of the Raman spectrum were calculated for the interaction-induced dipole and polarizability of water by computer simulation, using the MCY potential.
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Molecular dynamics studies of the structure of water at high temperatures and density
TL;DR: In this article, the effect of changes in temperature and density on the structure of water has been studied by molecular dynamics using the analytical potential of Matsuoka, Clementi, and Yoshimine.