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Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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创建时间：
2013-12-04
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Research data supporting the article "Theoretical Procedure for Precise Evaluation of Chemical Enhancement in Molecular Surfaced-Enhanced Raman Scattering".
The dataset includes the numerical data presented in the article entitled "Theoretical Procedure for Precise Evaluation of Chemical Enhancement in Molecular Surfaced-Enhanced Raman Scattering", writte
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Mechanistic Study on Platinum-Catalyzed Domino Reaction of Benziodoxole and Pyrrole Homopropargylic Ethers for Indole Synthesis
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On the reproducibility of QM/MM calculations for SARS-CoV-2 main protease; QM/MM structures of 50 different setups
QM/MM structures optimised with different setups. The files are named after the software used (ComQum - cq or ORCA), the setup (KAC, Run1, Run2 or Run3), the state (reactant, product or transition st
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Reductive Dechlorination of Chlorinated Ethenes at the Sulfidated Zero-Valent Iron Surface: DFT Calculations
This dataset contains the input and output files of density functional theory (DFT) calculations supporting the research published in the peer-reviewed article "Reductive Dechlorination of Chlorinated
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