Publications related to Gas phase infrared spectra from quasi-classical Kubo time correlation functions

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Andrei Zviagin

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Washington2024

Applications of the thawed Gaussian approximation to electronic spectroscopy.

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Demonstration of a sparse sensor placement technique to the limited diagnostic set in a fusion power plant

Artur Perek, Lorenzo Martinelli

DEMO will have a limited diagnostic set for optimization of reactor performance, and limited diagnostic coverage due to challenging reactor conditions. This poses challenges for control, especially for detachment control which is planned to be performed wi ...

Elsevier Science Sa2024

SIMPLE HIERARCHICAL PLANNING WITH DIFFUSION

Caglar Gulcehre, Chang Chen

Diffusion-based generative methods have proven effective in modeling trajectories with offline datasets. However, they often face computational challenges and can falter in generalization, especially in capturing temporal abstractions for long- horizon tas ...

2024

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

Tatiana Pieloni, Nicolas Frank Mounet, Christophe Emmanuel R. Lannoy

The Schottky monitors of the Large Hadron Collider (LHC) can be used for non-invasive beam diagnostics to estimate various bunch characteristics, such as tune, chromaticity, bunch profile or synchrotron frequency distribution. However, collective effects, ...

Iop Publishing Ltd2024

Micropreparative Gel Electrophoresis for Purification of Nanoscale Bioconjugates

Ardemis Anoush Boghossian, Yahya Rabbani, Shang-Jung Wu, Vitalijs Zubkovs, Sayyed Hashem Sajjadi

Conventional techniques for purifying macromolecular conjugates often require complex and costly installments that are inaccessible to most laboratories. In this work, we develop a one-step micropreparative method based on a trilayered polyacrylamide gel e ...

2024

A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces

Alfio Quarteroni, Andrea Manzoni

In this paper, we propose a reduced-order modeling strategy for two-way Dirichlet-Neumann parametric coupled problems solved with domain-decomposition (DD) sub-structuring methods. We split the original coupled differential problem into two sub-problems wi ...

New York2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Efficient Continual Finite-Sum Minimization

Volkan Cevher, Efstratios Panteleimon Skoulakis, Leello Tadesse Dadi

Given a sequence of functions

f_1,\ldots,f_n

with

f_i:\mathcal{D}\mapsto \mathbb{R}

, finite-sum minimization seeks a point

{x}^\star \in \mathcal{D}

minimizing

\sum_{j=1}^nf_j(x)/n

. In this work, we propose a key twist into the finite-sum minimizat ...

2024

Gas phase infrared spectra from quasi-classical Kubo time correlation functions

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High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Applications of the thawed Gaussian approximation to electronic spectroscopy.

Demonstration of a sparse sensor placement technique to the limited diagnostic set in a fusion power plant

SIMPLE HIERARCHICAL PLANNING WITH DIFFUSION

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

Micropreparative Gel Electrophoresis for Purification of Nanoscale Bioconjugates

A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Efficient Continual Finite-Sum Minimization

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Applications of the thawed Gaussian approximation to electronic spectroscopy.

Micropreparative Gel Electrophoresis for Purification of Nanoscale Bioconjugates

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

Efficient Continual Finite-Sum Minimization

Demonstration of a sparse sensor placement technique to the limited diagnostic set in a fusion power plant

SIMPLE HIERARCHICAL PLANNING WITH DIFFUSION

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces