First principles vibrational spectra of tetrahedrally-bonded glasses : SiO2, GeO2 and GeSe2

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Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

Label-Free Techniques for Probing Biomolecular Condensates

Akhil Sai Naidu, Aleksandra Radenovic, Wayne Yang Wen Wei, Helena Miljkovic, Khalid Ashraf Mohie Ibrahim

Biomolecular condensates play important roles in a wide array of fundamental biological processes, such as cellular compartmentalization, cellular regulation, and other biochemical reactions. Since their discovery and first observations, an extensive and e ...

Amer Chemical Soc2024

Unearthing the foundational role of anharmonicity in heat transport in glasses

Paolo Pegolo

The time-honored Allen -Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that the harmonic app ...

Amer Physical Soc2024

Polydopamine-coated photoautotrophic bacteria for improving extracellular electron transfer in living photovoltaics

Ardemis Anoush Boghossian, Melania Reggente, Hanxuan Wang, Charlotte Elisabeth Marie Roullier, Mohammed Mouhib

Living photovoltaics are microbial electrochemical devices that use whole cell–electrode interactions to convert solar energy to electricity. The bottleneck in these technologies is the limited electron transfer between the microbe and the electrode surfac ...

2024

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

Pierrick Berruyer

Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

Amer Chemical Soc2024

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics

Jiri Vanicek, Yannick Calvino Alonso, Eriks Kletnieks

Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussia ...

2023

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Pragati Pandey

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

Modeling friction and wear using an adaptive discrete-continuum coupling

Manon Eugénie Voisin--Leprince

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

EPFL2024

Using Hadamard Transform Multiplexed IR Spectroscopy Together with a Segmented Ion Trap for the Identification of Mobility-Selected Isomers

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Vasyl Yatsyna, Ali H Abikhodr

The high isomeric complexity of glycans makes them particularly difficult to analyze. While ultra-high-resolution ion mobility spectrometry(IMS) can offer rapid baseline separation of many glycan isomers,their unambiguous identification remains a challengi ...

2023

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Lorenzo Monacelli

The atomic motion controls important properties of materials, such as thermal transport, phase transitions, and vibrational spectra. However, simulating the ionic dynamics is exceptionally challenging when quantum fluctuations are relevant (e.g., at low te ...

AMER PHYSICAL SOC2023

Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation

Rainer Beck, Christopher Scott Reilly, Bo-Jung Chen, Patrick Floss

We describe a novel UHV state-to-state molecule/surface scattering apparatus with quan- tum state preparation of the incident molecular beam and angle-resolved quantum state detection of the scattered molecules. State resolved detection is accomplished usi ...

2023