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Our work examines computationally the properties of crystalline solids; the main areas of research cover the functional behaviour of transition metal bearing compounds, energy storage and conversion, the synthesis and catalytic activity of doped nanoporous solids, and the applications of graphitic carbon nitrides. We are also interested in applying computational methods to related areas, when unusual behaviour is observed experimentally that would benefit from the atomic-level insight enabled by modelling. From a methodological perspective, we target the integration of computational techniques with experiment, both as analytical and predictive tool , and we address the performance of hybrid density functionals to study structural and electronic properties of solids.
Our work examines computationally the properties of crystalline solids; the main areas of research cover the functional behaviour of transition metal bearing compounds, energy storage and conversion, the synthesis and catalytic activity of doped nanoporous solids, and the applications of graphitic carbon nitrides. We are also interested in applying computational methods to related areas, when unusual behaviour is observed experimentally that would benefit from the atomic-level insight enabled by modelling. From a methodological perspective, we target the integration of computational techniques with experiment, both as analytical and predictive tool , and we address the performance of hybrid density functionals to study structural and electronic properties of solids.
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论文共 188 篇作者统计合作学者相似作者
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Rebecca R. C. Shutt, Eva S. Y. Aw, Qili Liu, Jasper Berry-Gair,Hector J. Lancaster, Samia Said, Thomas S. Miller,Furio Cora,Christopher A. Howard,Adam J. Clancy
NANOSCALEno. 4 (2024): 1742-1750
Angewandte Chemie (International ed. in English)no. 21 (2023): e202301433-e202301433
Philosophical transactions. Series A, Mathematical, physical, and engineering sciencesno. 2259 (2023): 20220337
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Adrien Richard,Furio Corà
The journal of physical chemistry. C, Nanomaterials and interfacesno. 22 (2023): 10766-10776
Karolina Lisowska, Will Purser, Fuqiang Chang,Theo M Suter, Thomas S Miller,Andrea Sella,Christopher A Howard,Paul F McMillan,Furio Corà,Adam J Clancy
Philosophical transactions. Series A, Mathematical, physical, and engineering sciencesno. 2259 (2023): 20220339-20220339
Feng Fei Zhang, Eva Aw,Alexander G Eaton,Rebecca R C Shutt,Juhwan Lim,Jung Ho Kim,Thomas J Macdonald, Cesar Iii D L Reyes,Arjun Ashoka,Raj Pandya,Oliver D Payton,Loren Picco,
Journal of the American Chemical Societyno. 33 (2023): 18286-18295
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Resolution and Discovery (2022)
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