Publications related to Improved Prediction of Carbonless NMR Spectra by the Machine Learning of Theoretical and Fragment Descriptors for Environmental Mixture Analysis

Related publications (24)

All Hard X-ray Transient Grating Spectroscopy

Optical-domain transient grating (TG) spectroscopy is the ideal tool to investigate transport phenomena in gases, liquids and solids, but it is limited to typically micron-size grating periods. Extreme-Ultraviolet TG has represented a major leap forward to ...

NATURE PORTFOLIO2025

Visualizing hot carrier dynamics by nonlinear optical spectroscopy at the atomic length scale

Klaus Kern

Probing and manipulating the spatiotemporal dynamics of hot carriers in nanoscale metals is crucial to a plethora of applications ranging from nonlinear nanophotonics to single-molecule photochemistry. The direct investigation of these highly non-equilibri ...

Springer Science and Business Media LLC2025

Pulsed Magnetophononics in Gapped Quantum Magnets

Baptiste Paul Eloi Demazure

One route to the control of quantum magnetism at ultrafast timescales is magnetophononics, the modulation of magnetic interactions by coherently driven lattice excitations. Theoretical studies of a gapped quantum magnet subject to continuous, single-freque ...

AMER PHYSICAL SOC2025

Rosette Spectroscopic Imaging for Whole-Brain Slab Metabolite Mapping at 7T: Acceleration Potential and Reproducibility

Lijing Xin, Mark Stephan Widmaier, Ying Xiao, Zhiwei Huang, André Döring

Whole-brain proton magnetic resonance spectroscopic imaging (H-1-MRSI) is a non-invasive technique for assessing neurochemical distribution in the brain, offering valuable insights into brain functions and neural diseases. It greatly benefits from the impr ...

Wiley2025

Fast Quantification of Creatine Kinase Activity by Phosphorus Magnetic Resonance Fingerprinting

Mark Stephan Widmaier

A novel fast 3D-31P-B+1 mapping method called the frequency-selective Double-AngleMethod (fDAM) has been developed. This method integrates a 3D weighted stack of spiral gradient echo acquisitions with a frequency-selective pulse to efficiently map B+1 fiel ...

EPFL2025

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Marinella Mazzanti

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

NATURE PORTFOLIO2025

Euclid: A complete Einstein ring in NGC 6505

Frédéric Courbin, Georges Meylan, Benjamin Yvan Alexandre Clement, Javier Alejandro Acevedo Barroso

We report the discovery of a complete Einstein ring around the elliptical galaxy NGC 6505, at z = 0.042. This is the first strong gravitational lens discovered in Euclid and the first in an NGC object from any survey. The combination of the low redshift of ...

2025

Giant Purcell Broadening and Lamb Shift for DNA-Assembled Near-Infrared Quantum Emitters

Christophe Marcel Georges Galland, Sachin Suresh Verlekar

Controlling the light emitted by individual molecules is instrumental to a number of advanced nanotechnologies ranging from super-resolution bioimaging and molecular sensing to quantum nanophotonics. Molecular emission can be tailored by modifying the loca ...

2025

Tangentially viewing phase contrast imaging for turbulence measurements in toroidal fusion devices

Stefano Coda

Phase contrast imaging (PCI) is an established and powerful technique for measuring density fluctuations in plasmas and has been successfully applied to several fusion devices. Rooted in a concept first developed for microscopy, PCI belongs to the category ...

2024

Overcoming the probing-depth dilemma in spectroscopic analyses of batteries with muon-induced X-ray emission (MIXE)

Corsin Battaglia

Battery research often encounters the challenge of determining chemical information, such as composition and elemental oxidation states, of a layer buried within a cell stack in a non-destructive manner. Spectroscopic techniques based on X-ray emission or ...

Royal Society of Chemistry2024

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

Magic Angle Spinning Solid-State 13C Photochemically Induced Dynamic Nuclear Polarization by a Synthetic Donor-Chromophore-Acceptor System at 9.4 T

David Lyndon Emsley, Michael Allan Hope, Federico De Biasi, Máté Visegrádi

Solid-state photochemically induced dynamic nuclear polarization (photo-CIDNP) is a nuclear magnetic resonance spectroscopy technique in which nuclear spin hyperpolarization is generated upon optical irradiation of an appropriate donor-acceptor system. Unt ...

Amer Chemical Soc2024

Cavity-magnon-polariton spectroscopy of strongly hybridized electro-nuclear spin excitations in LiHoF4

Henrik Moodysson Rønnow, Ivica Zivkovic, Richard Gaal, Peter Babkevich

We first present a formalism that incorporates the input-output formalism and the linear response theory to employ cavity-magnon-polariton coupling as a spectroscopic tool for investigating strongly hybridized electro-nuclear spin excitations. A microscopi ...

Nature Research2024

Overhauser enhanced liquid state nuclear magnetic resonance spectroscopy in one and two dimensions

Marcel Levien

Nuclear magnetic resonance (NMR) is fundamental in the natural sciences, from chemical analysis and structural biology, to medicine and physics. Despite its enormous achievements, one of its most severe limitations is the low sensitivity, which arises from ...

NATURE PORTFOLIO2024

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Lijing Xin, Mark Stephan Widmaier, Songi Lim, Daniel Wenz

A new and efficient magnetisation transfer P-31 magnetic resonance fingerprinting (MT-P-31-MRF) approach is introduced to measure the creatine kinase metabolic rate kCK

{k}_{\mathrm{CK}}

between phosphocreatine (PCr) and adenosine triphosphate (ATP) i ...

WILEY2023

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Manhui Wei, Andreas Züttel, Kangning Zhao, Liping Zhong, Thi Ha My Pham, Youngdon Ko

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Royal Society of Chemistry2023

Stability assessment of organic sulfur and organosulfate compounds in filter samples for quantification by Fourier- transform infrared spectroscopy

Satoshi Takahama

Organic sulfur and sulfate compounds, which are tracers for sources and atmospheric processes, are not currently measured in national monitoring networks such as the Interagency Monitoring of Protected Visual Environments (IMPROVE). The goal of this paper ...

COPERNICUS GESELLSCHAFT MBH2023

Lysozyme Interaction with Phospholipid Nanodroplets Probed by Sum Frequency Scattering Vibrational Spectroscopy

Sylvie Roke, Halil Ibrahim Okur, Jan Dedic, Sergey Kulik

When a nanoparticle (NP) is introduced into a biological environment, its identity and interactions are immediately attributed to the dense layer of proteins that quickly covers the particle. The formation of this layer, dubbed the protein corona, is in ge ...

AMER CHEMICAL SOC2023

Kinetics of Al uptake in synthetic calcium silicate hydrate (C-S-H)

Karen Scrivener

The effect of equilibration time on the composition, structure and solubility of calcium aluminate silicate hydrate (C-A-S-H) was investigated in 0.5 M NaOH solutions at Al/Si = 0.1. Longer equilibration time led to longer silica chains, to less Na and, to ...

Pergamon-Elsevier Science Ltd2023

Heralded Spectroscopy: a new single-particle probe for nanocrystal photophysics

Edoardo Charbon, Claudio Bruschini, Samuel Burri, Arin Can Ülkü, Ivan Michel Antolovic

Semiconductor nanocrystals feature multiply-excited states that display intriguing physics and significantly impact nanocrystal-based technologies. Fluorescence supplies a natural probe to investigate these states. Still, direct observation of multiexciton ...

SPIE2023