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We apply the tools of computational quantum chemistry to study a variety of chemical and biochemical systems and their properties, focussing on transition-metal and f-element chemistry, homogeneous and bio-catalysis, and NMR properties. State-of-the-art methods are employed, mostly rooted in density-functional theory (DFT), including quantum-mechanical/molecular-mechanical (QM/MM) calculations and first-principles molecular dynamics simulations.
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论文共 353 篇作者统计合作学者相似作者
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ANGEWANDTE CHEMIE-INTERNATIONAL EDITIONno. 29 (2023): e202306655-e202306655
Molecules (Basel, Switzerland)no. 8 (2023): 3447-3447
Lutao Zhang, Francesca A. Christie,Anna E. Tarcza,Helena G. Lancaster,Laurence J. Taylor,Michael Buhl,Olga L. Malkina,J. Derek Woollins,Cameron L. Carpenter-Warren,David B. Cordes,Alexandra M. Z. Slawin,Brian A. Chalmers,
Catalysis Science & Technologyno. 9 (2023): 2662-2674
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Moleculesno. 21 (2023): 7297-7297
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CATALYSIS SCIENCE & TECHNOLOGYno. 9 (2023): 2662-2674
Ding Yuan,Alister S. Goodfellow,Kevin Kasten, Zhuan Duan, Tengfei Kang,David B. Cordes,Aidan P. Mckay,Michael Buhl,Gregory R. Boyce,Andrew D. Smith
CHEMICAL SCIENCEno. 48 (2023): 14146-14156
Physical chemistry chemical physics : PCCPno. 46 (2023): 31898-31906
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