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science [2018/03/09 14:14] – 130.60.136.228 | science [2024/03/21 19:56] (current) – [HCOOH-Saturated TiO2] jglan | ||
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~~NOTOC~~ | ~~NOTOC~~ | ||
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+ | ===== Charge Transfer to Solvent | ||
+ | |||
+ | {{:: | ||
+ | Jinggang Lan, Majed Chergui, Alfredo Pasquarello; | ||
+ | Dynamics of the charge transfer to solvent process in aqueous iodide | ||
+ | | ||
+ | |||
+ | ===== Core-hole Clock Spectroscopy | ||
+ | |||
+ | {{: | ||
+ | [[ doi> | ||
+ | |||
+ | ===== HCOOH-Saturated TiO$_2$ | ||
+ | |||
+ | {{: | ||
+ | Fernanda Brandalise Nunes, Nicolò Comini, J. Trey Diulus, Thomas Huthwelker, Marcella Iannuzzi, Jürg Osterwalder, | ||
+ | |||
+ | ===== Nanoconfined Water ===== | ||
+ | |||
+ | {{:: | ||
+ | Venkat Kapil, Christoph Schran, Andrea Zen, Ji Chen, Chris J. Pickard & Angelos Michaelides; | ||
+ | The first-principles phase diagram of monolayer nanoconfined water [[doi> | ||
+ | |||
+ | |||
+ | |||
+ | ===== Solvated Electron | ||
+ | |||
+ | {{: | ||
+ | Jinggang Lan, Vladimir V. Rybkin and Alfredo Pasquarello; | ||
+ | Temperature Dependent Propertiesof the Aqueous Electron [[doi> | ||
+ | |||
+ | |||
+ | |||
+ | ===== Electrochemical Interfaces | ||
+ | |||
+ | {{: | ||
+ | Feng Shao, Jun Kit Wong, Qi Hang Low, Marcella Iannuzzi, Jingguo Li, & Jinggang Lan; 2022; | ||
+ | In situ spectroelectrochemical probing of CO redox landscape [[doi> | ||
+ | |||
+ | |||
+ | ===== 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 [[doi> | ||
+ | |||
+ | ===== 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 [[doi> | ||
+ | |||
+ | |||
+ | ===== 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 | ||
+ | [[ doi> | ||
+ | |||
+ | ===== 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. | ||
+ | [[ doi> | ||
+ | |||
+ | |||
+ | ===== Nuclear Quantum Efffects at Metal Interfaces ===== | ||
+ | |||
+ | {{:: | ||
+ | |||
+ | Jinggang Lan, Vladimir V. Rybkin, and Marcella Iannuzzi; 2020; Ionization of water as an effect of quantum delocalization at aqueous electrode interfaces. | ||
+ | [[ doi> | ||
+ | |||
+ | ===== C.U.R.A.T.E.D. COFs ===== | ||
+ | |||
+ | {{ :: | ||
+ | |||
+ | Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz & Berend Smit; 2019; Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks | ||
+ | | ||
+ | |||
+ | |||
+ | ===== Graphene Crown Ethers ===== | ||
+ | {{ :: | ||
+ | {{ :: | ||
+ | |||
+ | Subin Sahu, Justin Elenewski, Christoph Rohmann & Michael Zwolak; 2019; Optimal transport and colossal ionic mechano-conductance in graphene crown ethers | ||
+ | | ||
+ | |||
+ | |||
+ | ===== Fischer–Tropsch Chain Growth | ||
+ | {{ :: | ||
+ | |||
+ | Lucas Foppa, Marcella Iannuzzi, Christophe Copéret & Aleix Comas-Vives; | ||
+ | [[doi> | ||
+ | |||
+ | ===== Ethene dimerization ===== | ||
+ | {{ :: | ||
+ | {{ :: | ||
+ | |||
+ | Rasmus Yding Brogaard, Mustafa Kømurcu, Michael Martin Dyballa, Alexandru Botan, Veronique Van Speybroeck, Unni Olsbye & Kristof De Wispelaere; 2019; Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site | ||
+ | | ||
+ | |||
+ | |||
+ | ===== Acid-base equilibrium ===== | ||
+ | {{ : | ||
+ | {{ : | ||
+ | |||
+ | Emanuele Grifoni, GiovanniMaria Piccini, & Michele Parrinello; 2019; Microscopic description of acid–base equilibrium [[doi> | ||
+ | |||
+ | |||
+ | |||
+ | ===== Zeolytes dealumination ===== | ||
+ | |||
+ | {{ : | ||
+ | {{ : | ||
+ | |||
+ | Katarina Stanciakova, | ||
+ | |||
+ | ===== Hydrated electrons ===== | ||
+ | |||
+ | {{: | ||
+ | |||
+ | |||
+ | Jan Wilhelm, Joost VandeVondele & Vladimir V. Rybkin; 2019; Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory [[doi> | ||
+ | |||
+ | ===== Micrometre-long covalent organic fibres ===== | ||
+ | |||
+ | {{science: | ||
+ | |||
+ | Franck Para, Franck Bocquet, Laurent Nony, Christian Loppacher, Michel Féron, Fréderic Cherioux, David Z. Gao, Filippo Federici Canova & Matthew B. Watkins; 2018; Micrometre-long covalent organic fibres by photoinitiated chain-growth radical polymerization on an alkali-halide surface[[doi> | ||
===== Supersaturated calcium carbonate solutions ===== | ===== Supersaturated calcium carbonate solutions ===== | ||
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{{: | {{: | ||
- | Katja Henzler, Evgenii O. Fetisov, Mirza Galib, Marcel D. Baer, Benjamin A. Legg, Camelia Borca, Jacinta M. Xto, Sonia Pin, John L. Fulton, Gregory K. Shenter, Niranjan Govind, J. Ilja Siepmann, Christopher J. Mundy, Thomas Huthwelker, James. J. De Yoreo; 2018 ; | + | Katja Henzler, Evgenii O. Fetisov, Mirza Galib, Marcel D. Baer, Benjamin A. Legg, Camelia Borca, Jacinta M. Xto, Sonia Pin, John L. Fulton, Gregory K. Shenter, Niranjan Govind, J. Ilja Siepmann, Christopher J. Mundy, Thomas Huthwelker, James. J. De Yoreo; 2018; Supersaturated calcium carbonate solutions |
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Vladimir Rybkin and Joost VandeVondele | Vladimir Rybkin and Joost VandeVondele | ||
- | [[http:// | + | [[ doi>10.1021/ |
===== AIMD on radioactive Technetium in glass waste form ===== | ===== AIMD on radioactive Technetium in glass waste form ===== | ||
{{ : | {{ : | ||
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Watkins M; Pan D; Wang EG; Michaelides A; VandeVondele J; Slater B; 2011; | Watkins M; Pan D; Wang EG; Michaelides A; VandeVondele J; Slater B; 2011; | ||
Large variation in vacancy formation energies in the surface of crystalline ice. | Large variation in vacancy formation energies in the surface of crystalline ice. | ||
- | [[ http://www.nature.com/ | + | [[ doi>10.1038/nmat3096 | Nat. Mater. 10: 794-798 ]] |
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James T. A. Jones,Tom Hasell, Xiaofeng Wu, John Bacsa, Kim E. Jelfs, Marc Schmidtmann, | James T. A. Jones,Tom Hasell, Xiaofeng Wu, John Bacsa, Kim E. Jelfs, Marc Schmidtmann, | ||
Modular and predictable assembly of porous organic molecular crystals | Modular and predictable assembly of porous organic molecular crystals | ||
- | [[ http://www.nature.com/ | + | [[doi>10.1038/ |
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science.1520604894.txt.gz · Last modified: 2020/08/21 10:15 (external edit)