Leoni, Stefano - Cardiff University

个人简介

Dipl. Chem. ETH (B.Sc.), Eidgenössische Technische Hochschule (ETH), Zürich (1993), PhD ETH Zürich(1998). Postdoctoral Fellow, ETH Zürich (1999-2000), Max-Planck Society Postdoctoral Scholarship, Max-Planck Institute CPfS, Dresden (2000-2003), Advanced Research Fellow of the Swiss National Foundation (2004-2006), Research group leader & Lecturer, MPI Dresden and Dresden University of Technology (2006-2010), Habilitation, MPI & Department of Chemistry, Dresden (2009), Senior researcher & group leader, Dresden (2010-2013), Distinguished DFG Heisenberg Fellow (2013).

研究领域

The Leoni group focuses on the study of activated processes in the solid state by means of advanced computational tools. Structural and electronic phase transitions, chemical reactions, formation mechanisms, reactive intermediates, structure prediction and the rules behind polymorphism in general are relevant research areas. Understanding processes like crystallization, nucleation and growth, diffusion of impurities or defects, or electrochemical reactions are crucial factors for the development of better materials. Despite major advances in device resolution, experiments can only provide a coarse-grained view of such processes. Theory can now integrate the experimental data by implementing the missing length and time resolution, thanks to novel strategies of numerical simulations. At the interface of inorganic and material sciences, theoretical chemistry, computational chemistry and physics, physical chemistry, materials for energy and sustainability, this area offers fascinating opportunities to leverage computational tools in the design of innovative materials.

近期论文

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Craco, L., Faria, J. L. B. and Leoni, S. 2017. Electronic reconstruction of hexagonal FeS: a view from density functional dynamical mean-field theory. Materials Research Express 4(3), article number: 036303. (10.1088/2053-1591/aa6296) pdf De Almeida, A.et al. 2017. The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. Chemical Communications (10.1039/C7CC00318H) pdf Springer, S.et al. 2017. The ZIF system zinc(II) 4,5-dichoroimidazolate: theoretical and experimental investigations of the polymorphism and crystallization mechanisms. Zeitschrift für Kristallographie - Crystalline Materials 232(1-3), pp. 77-90. (10.1515/zkri-2016-1968) pdf Fang, H.et al. 2017. Product tunable behavior of carbon nanotubes-supported Ni?Fe catalysts for guaiacol hydrodeoxygenation. Applied Catalysis A: General 529, pp. 20-31. (10.1016/j.apcata.2016.10.011) pdf Craco, L., Carara, S. S. and Leoni, S. 2016. Band narrowing and Mott localization in isotropically superstrained graphene. Physical Review B 94(16), article number: 165168. (10.1103/PhysRevB.94.165168) pdf Springer, S.et al. 2016. A zeolitic imidazolate framework with conformational variety: Conformational polymorphs versus frameworks with static conformational disorder. Crystengcomm 18(14), pp. 2477-2489. (10.1039/C6CE00312E) pdf Grundy, D.et al. 2016. Mechanism of germacradien-4-ol synthase controlled water capture. Biochemistry 55(14), pp. 2112-2121. (10.1021/acs.biochem.6b00115) pdf Selli, D.et al. 2016. Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers. Nanoscale 8(6), pp. 3729-3728. (10.1039/C5NR05279C) pdf Freelon, B.et al. 2015. Mott-Kondo insulator behavior in the iron oxychalcogenides. Physical Review B: Condensed Matter and Materials Physics 92(15), article number: 155139. (10.1103/PhysRevB.92.155139) Behrens, K.et al. 2015. Microwave-assisted synthesis of defects metal-imidazolate-amide-imidate frameworks and improved CO2 capture. Inorganic Chemistry 54(20), pp. 10073-10080. (10.1021/acs.inorgchem.5b01952) Craco, L.et al. 2015. Revealing the hidden correlated electronic structure of strained graphene. Physical Review B: Condensed Matter and Materials Physics 91, article number: 205120. (10.1103/PhysRevB.91.205120) Schweinefuß, M.et al. 2014. Indium imidazolate frameworks with differently distorted ReO3-type structures: syntheses, structures, phase transitions, and crystallization studies. Crystal Growth and Design 14(9), pp. 4664-4673. (10.1021/cg5007499) Boulfelfel, S. E., Selli, D. and Leoni, S. 2014. Novel carbons: habits and oddities. Zeitschrift für anorganische und allgemeine Chemie 640(5), pp. 681-688. (10.1002/zaac.201300652)