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Statistical mechanics of inhomogeneous fluids
The nature of the microscopic stress tensor in an inhomogeneous fluid is discussed, with emphasis on the statistical mechanics of drops. Changes in free energy for isothermal deformations of a fluidExpand
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The pressure tensor at the planar surface of a liquid
The planar surface of a liquid of molecules with truncated Lennard-Jones potentials has been simulated at two temperatures. The normal component of the pressure tensor, p N(z), is shown to be aExpand
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All the bound vibrational states of H3+: A reappraisal
The 3D discrete variable representation (DVR) calculations of Henderson and Tennyson [Chem. Phys. Lett. 173, 133 (1990)] are reanalyzed to find the source of the nonvariational behavior highlightedExpand
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Asymptotic decay of correlations in liquids and their mixtures
We consider the asymptotic decay of structural correlations in pure fluids, fluid mixtures, and fluids subject to various types of inhomogeneity. For short ranged potentials, both the form and theExpand
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Adsorption and self-assembly of peptides on mica substrates.
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Asymptotic decay of liquid structure: oscillatory liquid-vapour density profiles and the Fisher-Widom line
Recent work has highlighted the existence of a unified theory for the asymptotic decay of the density profile ρ(r) of an inhomogeneous fluid and of the bulk radial distribution function g(r). For aExpand
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On the interface between a fluid and a planar wall
The statistical mechanics of inhomogeneous systems is usefully discussed from at least two complementary approaches: (i) the virial route, in which calculations of the structure and the thermodynamicExpand
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DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy, and whereExpand
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All the vibrational bound states of H+3
Abstract Vibrational calculations are presented for three H + 3 potential energy surfaces using a discrete variable representation in all three internal coordinates. These calculations converge allExpand
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Spectroscopic Characterization of Gold Nanoparticles Passivated by Mercaptopyridine and Mercaptopyrimidine Derivatives
A series of gold nanoparticles stabilized by the adsorption of heterocyclic mercaptan derivatives, including 2-mercaptopyridine (2MPy), 2-mercaptopyrimidine (2MPm) and 4-mercaptopyridine (4MPy), wereExpand
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