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1,957 Newest Publications in faraday discussions

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On the gas-phase formation of the HCO− anion: Ac- curate quantum study of the H−+CO radiative associ- ation and HCO radiative electron attachment

03-Jul-2018 | Thierry Stoecklin; Philippe Halvick; Miguel del Jesus Lara-Moreno; Tarek Trabelsi; Majdi Hochlaf, Faraday Discussions, 2018

The hydrogen anion has never been observed in the interstellar medium, but it is most likely present in some interstellar regions. Since a direct detection appears especially difficult, im- proving the knowledge of the astrochemical processes involving this anion should be valuable in defining a ...

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Ab initio instanton rate theory made efficient using Gaussian process regression

03-Jul-2018 | Gabriel Laude; Danilo Calderini; David P Tew; Jeremy O Richardson, Faraday Discussions, 2018

Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surface computed on the fly from electronic-structure theory. This approach is necessary to extend conventional ...

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Heavy Rydberg states: large amplitude vibrations

26-Jun-2018 | Adam Kirrander; Christian Jungen; Robert Donovan; Kenneth Lawley, Faraday Discussions, 2018

Extremely large vibrational amplitude (≈ 8700 a.u.) heavy Rydberg levels in the HHbar 1Σ+g state, located only 25 cm−1 below the ion-pair dissociation limit, are reported. The calculations are done using a hybrid log derivative - multichannel quantum defect approach capable of dealing with any ...

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Single-file transport of water through membrane channels

26-Jun-2018 | Andreas Horner; Peter Pohl, Faraday Discussions, 2018

Water at interfaces governs many processes from the molecular scale of electrochemical and enzymatic reactions to protein folding. Here we focus on water transport through proteinaceous pores that are so narrow that the water molecules cannot overtake each other in the pore. After a short ...

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Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials

26-Jun-2018 | Giovanni Garberoglio; Piotr Jankowski; Krzysztof Szalewicz; Allan H Harvey, Faraday Discussions, 2018

Path-integral Monte Carlo methods were applied to calculate the second, B(T), and the third, C(T), virial coefficients for water. A fully quantum approach and state-of-the-art flexible-monomer pair and three-body potentials were used. Flexible-monomer potentials allow calculations for any ...

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The influence of aqueous solvent on the electronic structure and non-adiabatic dynamics of indole explored by liquid-jet photoelectron spectroscopy

26-Jun-2018 | Gaurav Kumar; Anirban Roy; Ryan McMullen; Shanmukh Kutagulla; Stephen Bradforth, Faraday Discussions, 2018

Understanding how the electronic structure of an aqueous solute is intricately bound up with the arrangement of a host liquid provides insight into how non-adiabatic photochemistry takes place in the condensed phase. For example, the presence of water provides additional solute-solvent ...

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Electrochemically Prepared Oxides for Resistive Switching Memories

26-Jun-2018 | Andrea Zaffora; Francesco Di Quarto; Hiroki Habazaki; Ilia Valov; Monica Santamaria, Faraday Discussions, 2018

Redox-based resistive switching memories (ReRAMs) are strongest candidates for the next generation nonvolatile memories. These devices are commonly composed metal/solid electrolyte/metal junctions, where the solid electrolyte is usually an oxide layer. A key aspect in the ReRAMs development is ...

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Key material parameters driving CBRAM device performances

26-Jun-2018 | Ludovic Goux; Janaki Radhakrishnan; A Belmonte; Thomas Witters; Wouter Devulder; Augusto Redolfi; Shreya Kundu; Mich ..., Faraday Discussions, 2018

TBA New memory paradigms: memristive phenomena and neuromorphic applications

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On the universality of I-V switching characteristics in non-volatile and volatile resistive switching oxides

26-Jun-2018 | Dirk J. Wouters; Stephan Menzel; Jonathan A.J. Rupp; Tyler Hennen; Rainer Waser, Faraday Discussions, 2018

The I-V switching curves of bipolar switching non-volatile ReRAM devices show peculiar characteristics, such as an abrupt ON switching and the existence of a universal switching voltage. This switching behavior has been explained by the presence of a filamentary process, in which the width of a ...

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Spectral signatures of proton delocalization in H+(H2O)n=1-4 ions

26-Jun-2018 | Anne McCoy; Laura C Dzugan; Ryan J DiRisio; Lindsey R Madison, Faraday Discussions, 2018

Couplings involving large amplitude vibrations in H+(H2O)n (n=1-4) are explored using several of theoretical approaches. These include harmonic treatments, analysis of harmonically coupled anharmonic oscillator (HCAO) models of the OH stretching vibrations, vibrational perturbation theory (VPT2) ...

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