We describe fully quantum, time-independent scattering calculations of the F+H2-->HF+H reaction, concentrating on the HF product rotational distributions in v'=3. The calculations involved two new sets of ab initio potential energy surfaces, based on large basis set, multireference configuration-interaction calculations, which are further scaled to reproduce the experimental exoergicity of the ...

Andersen dynamics is a standard method for molecular simulations, and precursor of the Hamiltonian Monte Carlo algorithm used in MCMC inference. The stochastic process corresponding to PDMP (piecewise deterministic Markov process) that iterates between flows velocity randomizations randomly selected particles. Both from viewpoint inference, basic question understand convergence equilibrium this...

We analyze a theoretical model for energy and electron transfer in an artificial photosynthetic system. The photosystem consists of a molecular triad (i.e., with a donor, a photosensitive unit, and an acceptor) coupled to four accessory light-harvesting-antenna pigments. The resonant energy transfer from the antennas to the artificial reaction center (the molecular triad) is described here by t...

The B2 subunit of ribonucleotide reductase from Escherichia coli contains a tyrosine radical which is essential for enzyme activity. In the reaction between ribonucleotide reductase and the substrate analogue 2'-azido-2'-deoxycytidine 5'-diphosphate a new transient radical is formed. The EPR characteristics of this new radical species are consistent with a localization of the unpaired electron ...

1. Background and purpose Recently we have studied a model [1] of lightinduced proton and electron pump in artificial reaction centers. The model contains a molecular triad, which is inserted between two (either proton or electron) reservoirs. The molecular triad transports protons (mediated by a shuttle) and electrons energetically uphill: from the lower energy reservoir to the higher energy r...