The singlet, open-shell singlet and triplet potential energy surfaces (PES) for the peroxo state of a catalytic functional tyrosinase model have been investigated by density functional theory calculations. The broken-symmetry solution exhibits considerable stabilisation over the whole PES but the importance of the triplet state is unravelled as well.

We study the potential energy surface (PES) sampled by a liquid modeled via the widely studied extended simple point charge (SPC/E) model for water. We characterize the curvature of the PES by calculating the instantaneous normal mode (INM) spectrum for a wide range of densities and temperatures. We discuss the information contained in the INM density of states, which requires additional proces...

In the present work, we have computed the energy and hardness profiles for a series of inter and intramolecular conformational changes at several levels of calculation. All processes studied have in common the fact that the choice of a weak methodology or a poor basis set results in the presence of spurious stationary points in the energy profile. At variance with the energy profiles, the hardn...

We investigate the collective properties of particles in a 2D experimental system which consists of a bi-disperse mixture of colloidal particles confined at an air/water interface. We find a direct correlation between structure and dynamical heterogeneities in this system: particles belonging to locally ordered structures have lower potential energy and are slower than other particles. In a mor...

Technology innovations continue to be one of the greatest drivers of economic growth. Realizing the value of such innovations, however, requires substantial follow-on investments in development and commercialization. The value of these investments depends on not only the demand, but also actions by potential competitors, which are uncertain at the time of the investment. This uncertainty create...

We define an extension of stit logic that encompasses subjective probabilities representing beliefs about simultaneous choice exertion of other agents. The formalism enables us to express the notion of ‘attempt’ as a choice exertion that maximizes the chance of success with respect to an action effect. The notion of attempt (or effort) is central in philosophical and legal discussions on respon...

Whereas the search for the degeneracy points which are better known as conical intersections (or ci-points) is usually carried out with a lot of devotion, the nonadiabatic coupling terms (NACTs) which together with the adiabatic potential energy surfaces appear in the nuclear Born-Oppenheimer-Schrodinger equation are ignored in most dynamical calculations. In the present article we consider two...

We prove the Jonson-Mahan theorem for the thermopower of the Falicov-Kimball model by solving explicitly for correlation functions in the large dimensional limit. We prove a similar result for the thermal conductivity. We separate the results for thermal transport into the pieces of the heat current that arise from the kinetic energy and those that arise from the potential energy. Our method of...

We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical trajectories are the geodesics of the metric. Using numerical simulations, we show that the fluctuations of the curvature clearly mark the folding transition, an...

In this paper we present a definition of “configuration controllability” for mechanical systems whose Lagrangian is kinetic energy with respect to a Riemannian metric minus potential energy. A computable test for this new version of controllability is derived. This condition involves an object that we call the symmetric product . Of particular interest is a definition of “equilibrium controllab...