The potential energy surface of an off-lattice model protein is characterized in detail by constructing a disconnectivity graph and by examining the organisation of pathways on the surface. The results clearly reveal the frustration exhibited by this system and explain why it does not fold efficiently to the global potential energy minimum. In contrast, when the frustration is removed by constr...

An empirical potential energy surface has been developed for the Ne·OH/D complexes from the experimentally observed vibrational and rotational energy levels with ab initio calculations being used for initial esti-

the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...

A state-of-the-art three-dimensional Langevin approach is used to explore the influence of the potential-energy surface on the dynamical evolution of a system along its path to fission. Two macroscopic models have been used to parametrize the energy landscape: the Finite Range Liquid Drop Model (FRLDM) [1] and the Lublin-Strasbourg Drop (LSD) model [2]. The former is commonly used for the descr...

Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+...

We present ‘BYTe’, a comprehensive ‘hot’ line list for the ro-vibrational transitions of ammonia, NH3, in its ground electronic state. This line list has been computed variationally using the program suite TROVE, a new spectroscopically determined potential energy surface and an ab initio dipole moment surface. BYTe, is designed to be used at all temperatures up to 1500 K. It comprises 1138 323...