Webpages tagged with «Simen Reine»

In close collaboration with Aparna Krishnan and Daniel Crawford at Virginia Tech and Ben Peyton at Michigan State University in the US, Håkon Emil Kristiansen and Thomas Bondo Pedersen published a paper on an orbital-level interpretation of correlated many-electron dynamics induced by ultrashort laser pulses. The paper is published in the Journal of Physical Chemistry A as part of the special issue “John F. Stanton Memorial Issue”.

In a project led by Jonas Mikkelsen and Frank Jensen at Aarhus University in Denmark, Simen Reine and Thomas Bondo Pedersen have published a new paper on the decomposition of molecular polarizabilities from coupled-cluster and MCSCF theory into atomic charge flow and induced dipole contributions. The results may support improved parameterizations of polarizable force fields for molecular dynamics simulations.