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Observation of biradical spin coupling through hydrogen bonds
Yang He, Na Li, Ivano E. Castelli +13
Investigation of intermolecular electron spin interaction is of fundamental importance in both science and technology.Here, radical pairs of all-trans retinoic acid molecules on Au…
Carbon sp chains in graphene nanoholes
Ivano E. Castelli, Nicola Ferri, Giovanni Onida +1
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only mate…
Mechanical properties of carbynes investigated by ab initio total-energy calculations
Ivano E. Castelli, Paolo Salvestrini, Nicola Manini
As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their…