Correction In the original version of this article [1], the sizes of the simulated graphene models with different aspect ratios were not listed. Here, we add Table one (Table 1 here) to illustrate the sizes of rectangular graphene films simulated in the article [1]. In addition, there is a typo in the Acknowledgements section of the origin version of this article [1]. The right one is given in ...

We first review earlier work in which we computed the first-principles structural, vibrational, and lattice dielectric properties of the cubic, tetragonal, and monoclinic phases of ZrO2 and HfO2. We then discuss two approaches to the construction of realistic models of amorphous ZrO2: a bmelt-and-quenchQ ab-initio molecular dynamics approach, and an bactivation–relaxation techniqueQ. The struct...

The molecular dynamics technique is used to study the spectral response of a polyethylene chain in a crystal environment under a mechanical deformation. The MUSIC method, which was previously shown to accurately compute dispersion curves from the time-dependent structure factor, is used. A complete characterization of frequency shifts is presented for various lamellar thickness, temperatures, s...

We study the motion of strongly inelastic particles in a narrow vibrating tube using molecular dynamics simulation. At low frequency of the vibration, we observe qualitative changes of the motion, as the depth of the pile increases. The center of mass of the particle cloud can be described by a superposition of modes of different frequencies. For certain values of the depth, a single mode domin...

We simulate penetration of large projectiles into dry granular media using two-dimensional soft particle molecular dynamics. We systematically vary the physical parameters of the projectile (density, size, impact energy). Our results confirm the recently observed scaling of the crater depth with impact energy as observed by Uehara et al. (2003) and the effect of constant deceleration of the bal...

Figure S1 α-helical propensities in KID using RX-DMD. RX-DMD simulations using 8 replicas were performed for all the experimentally investigated proteins with PresMo, collected in the review of Lee et al.[1] α-helical propensities of the conformational ensembles at each simulation temperature were determined and plotted as described in Methods. KID is shown as an example, while the results for ...

Stephen W. T. Price,1 Nicholas Zonias,1 Chris-Kriton Skylaris,1 Timothy I. Hyde,2 Bruce Ravel,3,* and Andrea E. Russell1,† 1School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom 2Johnson Matthey Technology Centre, Blounts Court, Sonning Common, Reading RG4 9NH, United Kingdom 3National Institute of Standards and Technology, 100 Bureau Drive MS 8520, Ga...

An open problem in numerical analysis is to explain why molecular dynamics works. The difficulty is that numerical trajectories are only accurate for very short times, whereas the simulations are performed over long time intervals. It is believed that statistical information from these simulations is accurate, but no one has offered a rigourous proof of this. In order to give mathematicians a c...

The ab initio atom-centered density matrix propagation (ADMP) and the quantum wavepacket ab initio molecular dynamics (QWAIMD) computational methods are briefly described. Studies on vibrational and electronic properties obtained utilizing these methods are highlighted. ∗ [email protected]