By atomistic modeling of moiré patterns of graphene on a substrate with a small lattice mismatch, we find qualitatively different strain distributions for small and large misorientation angles, corresponding to the commensurate-incommensurate transition recently observed in graphene on hexagonal BN. We find that the ratio of C-N and C-B interactions is the main parameter determining the differe...

A generalized solution procedure is developed for in-plane free vibration of rectangular and annular sectorial plates with general boundary conditions. For the annular sectorial plate, the introduction of a logarithmic radial variable simplifies the basic theory and the expression of the total energy. The coordinates, geometric parameters and potential energy for the two different shapes are or...

A class of sum rules for inelastic light scattering is developed. We show that the first moment of the nonresonant response provides information about the potential energy in strongly correlated systems. The polarization dependence of the sum rules provides information about the electronic excitations in different regions of the Brillouin zone. We determine the sum rule for the Falicov-Kimball ...

Screening of a strongly charged macroion by its multivalent counterions cannot be described in the framework of a mean-field Poisson-Boltzmann (PB) theory because multivalent counterions form a strongly correlated liquid (SCL) on the surface of the macroion. It was predicted that a distant counterion polarizes the SCL as if it were a metallic surface and creates an electrostatic image. The attr...

Multiconfiguration molecular mechanics (MCMM) is a general algorithm for constructing potential energy surfaces for reactive systems (Kim, Y.; Corchado, J. C.; Villà, J.; Xing, J.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 2718). This paper illustrates how the performance of the MCMM method can be improved by adopting improved molecular mechanics parameters. We carry out calculations of reaction...

Synchronization is essential for the proper functioning of power grids; we investigate the synchronous states and their stability for cyclic power grids. We calculate the number of stable equilibria and investigate both the linear and nonlinear stabilities of the synchronous state. The linear stability analysis shows that the stability of the state, determined by the smallest nonzero eigenvalue...

The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high level ab initio calculations along the reaction path and by using classical Transition State theory, Path-Integral Quantum Transition State Theory, and the Quantum Instanton approach. The specific example problem studied is malonaldehyde. Estimates...

Rebound effects occur when improvements in energy efficiency stimulate the direct and indirect demand for energy in production and consumption. This phenomenon may act to partially or wholly erode potential energy savings. We extend on previous sensitivity analyses of rebound effects by examining whether the structure of the production function itself has an impact on the presence and magnitude...

Three-dimensional self-gravitating systems do not evolve to thermodynamic equilibrium but become trapped in nonequilibrium quasistationary states. In this Letter, we present a theory which allows us to a priori predict the particle distribution in a final quasistationary state to which a self-gravitating system will evolve from an initial condition which is isotropic in particle velocities and ...

The influence of excited-state absorption (ESA) and two-exciton processes on a coherent population transfer with intense ultrashort chirped pulses in molecular systems in solution has been studied. A unified treatment of adiabatic rapid passage (ARP) in such systems has been developed using a three-state electronic system with relaxation treated as a diffusion on electronic potential energy sur...