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Electrochemical Interfaces
Feng Shao, Jun Kit Wong, Qi Hang Low, Marcella Iannuzzi, Jingguo Li, & Jinggang Lan; 2022;
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Single Atom Electrocatalyst
Jie-Wei Chen, Zisheng Zhang, Hui-Min Yan, Guang-Jie Xia, Hao Cao & Yang-Gang Wang; 2022;
Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst Nature Communications 2022
Solvated Electron in Methanol
Jinggang Lan, Yo-ichi Yamamoto, Toshinori Suzuki and Vladimir V. Rybkin; 2022;
Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics Chemical Science 2022
Osmotic Transport in Nanofluidics
Laurent Joly, Robert H. Meissner, Marcella Iannuzzi, Gabriele Tocci; 2021; Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description ACS Nano 2021
Solvated Electrons
Jinggang Lan, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi, and Vladimir V. Rybkin; 2021; Simulating the ghost: quantum dynamics of the solvated electron. Nature Comm. 2021, 12, 766
Nuclear Quantum Efffects at Metal Interfaces
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C.U.R.A.T.E.D. COFs
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Graphene Crown Ethers
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Ethene dimerization
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Acid-base equilibrium
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Hydrated electrons
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Micrometre-long covalent organic fibres
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Nuclear Quantum Effects on Redox Properties
Vladimir Rybkin and Joost VandeVondele 10.1021/acs.jpclett.7b00386
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Modeling Spin Excitations for Single-molecule magnets
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AIMD simulations on solvated Lithium Polysulfide
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Modeling Chloride complexed CdSe bulk surfaces
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