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Theoretical and computational chemistry, applied to structural as well as spectroscopic properties of molecules and materials. Recent areas of interest include: (i) treatment of nano-materials by combination of fragments; (ii) effect of vibrations on linear and nonlinear optical properties; (iii) response of infinite periodic systems to electric and magnetic fields; (iv) density functional theory catastrophe for electric field polarization of polymers, semiconductors, and ionic solids; and (v) effect of doping by alkali/transition metal atoms on electrical/magnetic properties of materials; and (vi) electronic band structure of polymers.
Theoretical and computational chemistry, applied to structural as well as spectroscopic properties of molecules and materials. Recent areas of interest include: (i) treatment of nano-materials by combination of fragments; (ii) effect of vibrations on linear and nonlinear optical properties; (iii) response of infinite periodic systems to electric and magnetic fields; (iv) density functional theory catastrophe for electric field polarization of polymers, semiconductors, and ionic solids; and (v) effect of doping by alkali/transition metal atoms on electrical/magnetic properties of materials; and (vi) electronic band structure of polymers.
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Alessandro Erba,Jacques K Desmarais,Silvia Casassa,Bartolomeo Civalleri,Lorenzo Donà,Ian J Bush, Barry Searle,Lorenzo Maschio, Loredana Edith-Daga,Alessandro Cossard,Chiara Ribaldone,Eleonora Ascrizzi,
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