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Theoretical Chemistry and Materials Science
The systems investigated in my group currently include semiconducting polymers, molecular crystals, organic solar cells, dye sensitized solar cells, molecular aggregates, excitonics systems (atificial and biological). A common tread is that we employ a broad range of computational chemistry methods (classical, quantum & analytical theories) but focusing mostly on the theories linking computable quantities with experimental observables. I am keen on combining atomistic models and phenomenological models often using the former to the develope the latter. More recently we are considering the study of large database of experimental results in conjunction with computational chemistry to determine structure property relations. We strongly support the (old) idea that theory should be used to predict new suprising properties rather than explaining retrospectively the observations.
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JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 3 (2024): 1252-1262
Lois Smith, H. Ali Karimi-Varzaneh, Sebastian Finger,Giuliana Giunta,Alessandro Troisi,Paola Carbone
arxiv(2024)
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ADVANCED FUNCTIONAL MATERIALS (2024)
CHEMICAL SCIENCEno. 2 (2024): 500-510
JOURNAL OF MATERIALS CHEMISTRY Cno. 24 (2023): 8062-8073
JOURNAL OF PHYSICAL CHEMISTRY LETTERSno. 17 (2023): 4119-4126
The journal of physical chemistry letterspp.8867-8873, (2023)
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