Understanding Molecular Simulation: From Algorithms to Applications
Second and revised edition \n \nUnderstanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for...
Publications
Explore 926 academic publications
Showing 12 of
926 publications
A physically based, variable contributing area model of basin hydrology / Un modèle à base physique de zone d'appel variable de l'hydrologie du bassin versant
Abstract A hydrological forecasting model is presented that attempts to combine the important distributed effects of channel network topology and dynamic contributing areas with...
DREIDING: a generic force field for molecular simulations
We report the parameters for a new generic force field, DREIDING, that we find useful for predicting structures and dynamics of organic, biological, and main-group inorganic mol...
The information capacity of the human motor system in controlling the amplitude of movement.
Information theory has recently been employed to specify more precisely than has hitherto been possible man's capacity in certain sensory, perceptual, and perceptual-motor funct...
Effects of Diffusion on Free Precession in Nuclear Magnetic Resonance Experiments
Nuclear resonance techniques involving free precession are examined, and, in particular, a convenient variation of Hahn's spin-echo method is described. This variation employs a...
Rationale for mixing exact exchange with density functional approximations
Density functional approximations for the exchange-correlation energy EDFAxc of an electronic system are often improved by admixing some exact exchange Ex: Exc≊EDFAxc+(1/n)(Ex−E...
<i>Planck</i>2013 results. XVI. Cosmological parameters
This paper presents the first cosmological results based on <em>Planck</em> measurements of the cosmic microwave background (CMB) temperature and lensing-potential p...
On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I
A mechanism for electron transfer reactions is described, in which there is very little spatial overlap of the electronic orbitals of the two reacting molecules in the activated...
Molecular dynamics simulations at constant pressure and/or temperature
In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume are solved numerically. The energy, volume, and n...
The Activated Complex in Chemical Reactions
The calculation of absolute reaction rates is formulated in terms of quantities which are available from the potential surfaces which can be constructed at the present time. The...
Crystalline Ropes of Metallic Carbon Nanotubes
Fullerene single-wall nanotubes (SWNTs) were produced in yields of more than 70 percent by condensation of a laser-vaporized carbon-nickel-cobalt mixture at 1200°C. X-ray diffra...
Lifetime Portfolio Selection under Uncertainty: The Continuous-Time Case
OST models of portfolio selection have M been one-period models. I examine the combined problem of optimal portfolio selection and consumption rules for an individual in a conti...