Gerrit C. Groenenboom

TL;DR: A force field for water has been developed entirely from first principles, without any fitting to experimental data, and contains both pairwise and many-body interactions.

TL;DR: A molecular beam of OH radicals with a narrow velocity distribution and a tunable absolute velocity was formed by passing the beam through a Stark decelerator, and excellent agreement was obtained with cross-sections derived from coupled-channel calculations on ab initio computed potential energy surfaces.

TL;DR: In this article, a new ab initio pair potential for water was generated by fitting 2510 interaction energies computed by the use of symmetry-adapted perturbation theory (SAPT), which is simple enough to be applied in molecular simulations of condensed phases and at the same time reproduces the computed points with accuracy exceeding that of the elaborate SAPT-pp functional form used earlier.

TL;DR: In this article, a discrete basis in a single interaction region coordinate system is used to reduce the memory requirements of quantum reactive scattering calculations based on delocalized basis sets, resulting in a sparse Hamiltonian matrix.

TL;DR: Measurement of state-resolved inelastic scattering cross sections for collisions between two open-shell molecules that are both prepared in a single quantum state reveals the crucial role of electrostatic forces in complex molecular collision processes.