#### Filter Results:

#### Publication Year

2008

2014

#### Publication Type

#### Co-author

#### Publication Venue

#### Key Phrases

Learn More

The difficulty of approximate density functionals in describing the energetics of Diels-Alder reactions and dimerization of aluminum complexes is analyzed. Both of these reaction classes involve formation of cyclic or bicyclic products, which are found to be underbound by the majority of functionals considered. We present a consistent view of these results… (More)

The reduced modified Ostrovsky equation is a reduction of the modified Korteweg-de Vries equation, in which the usual linear dispersive term with a third-order derivative is replaced by a linear non-local integral term, representing the effect of background rotation. Here we study the case when the cubic nonlinear term has the same polarity as the rotation… (More)

Large amplitude internal waves are commonly observed in the coastal ocean. In the weakly nonlinear long wave régime, they are often modeled by the Korteweg-de Vries equation, which predicts that the long-time outcome of generic localised initial conditions is a train of internal solitary waves. However, when the effect of background rotation is taken into… (More)

Conventional combined quantum mechanical/molecular mechanical (QM/MM) methods lack explicit treatment of Pauli repulsions between the quantum-mechanical and molecular-mechanical subsystems. Instead, classical Lennard-Jones (LJ) potentials between QM and MM nuclei are used to model electronic Pauli repulsion and long-range London dispersion, despite the fact… (More)

Meta-generalized-gradient approximations (meta-GGAs) in density-functional theory are exchange-correlation functionals whose integrands depend on local density, density gradient, and also the kinetic-energy density. It has been pointed out by Johnson et al. [Chem. Phys. Lett. 394, 334 (2004)] that meta-GGA potential energy curves in dispersion-bound… (More)

- ‹
- 1
- ›