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How Space-Filling Is a Pyridine Lone Pair?

Publications associées (32)

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

Reconfigurable nonreciprocal excitation of propagating exchange spin waves in perpendicularly magnetized yttrium iron garnet thin films

Jean-Philippe Ansermet, Haiming Yu, Peng Chen, Jilei Chen, Jinlong Wang, Tao Liu, Rundong Yuan, Yu Zhang

We report the nonreciprocal excitation of propagating forward volume exchange spin waves in yttrium iron garnet (YIG) thin film with perpendicular anisotropy by bringing the in-plane magnetization of Co20Fe60B20 (CoFeB) nanowires to resonance. All-electric ...

Amer Physical Soc2023

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

Klaus Kern, Shai Mangel, Alessio Scavuzzo, Tobias Wollandt

Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...

AMER CHEMICAL SOC2023

Fast, Broad-Band Magnetic Resonance Spectroscopy with Diamond Widefield Relaxometry

Hoda Shirzad, Mayeul Sylvain Chipaux

We present an alternative to conventional Electron the use of bulky magnets and magnetron equipment, we use the photoluminescence of an ensemble of Nitrogen-Vacancy centers at the surface of a diamond. Monitoring their relaxation time (or T1), we detected ...

AMER CHEMICAL SOC2023

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

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

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

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

Dominik Józef Kubicki, David Lyndon Emsley, Yu Rao, Amrit Venkatesh, Federico De Biasi

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Wiley-VCH Verlag GmbH2023

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

Luc Patiny, Berend Smit, Kevin Maik Jablonka

Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the capture of electronic effects via their influence on the bon ...

AMER CHEMICAL SOC2022

High-Throughput Multiplexed Infrared Spectroscopy of Ion Mobility-Separated Species Using Hadamard Transform

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

Coupling vibrational ion spectroscopy with highresolution ion mobility separation offers a promising approach for detailed analysis of biomolecules in the gas phase. Improvements in the ion mobility technology have made it possible to separate isomers with ...

AMER CHEMICAL SOC2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

Magnetic Properties of Surface Adsorbed Metal Adatoms and Dimers

Dante Philippe Sblendorio

This thesis investigates the magnetic properties of single atoms and dimers adsorbed on graphene and oxide decoupling layers supported by single crystal metal substrates, using scanning tunneling microscopy (STM) and spin-polarized scanning tunneling micro ...

EPFL2022

Activation of aminocyclopropanes via radical intermediates

Jérôme Waser, Mingming Wang

Aminocyclopropanes are versatile building blocks for accessing high value-added nitrogen-containing products. To control ring-opening promoted by ring strain, the Lewis acid activation of donor-acceptor substituted systems is now well established. Over the ...

Royal Society of Chemistry2022

Survival of rotational alignment in H-2 scattering from Si(100)

Christopher Scott Reilly

We report a state-prepared, state-resolved study of rotational scattering of a diatomic molecule from a solid surface. Specifically, H-2 molecules with 80 meV kinetic energy are rotationally aligned in the j = 3 rotational state via stimulated Raman pumpin ...

AIP Publishing2021

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

Jiri Vanicek, Tomislav Begusic

Understanding light-induced processes in biological and human-made molecular systems is one of the main goals of physical chemistry. It has been known for years that the photoinduced dynamics of atomic nuclei can be studied by looking at the vibrational su ...

2021

Open and Closed Radicals: Local Geometry around Unpaired Electrons Governs Magic-Angle Spinning Dynamic Nuclear Polarization Performance

Dominik Józef Kubicki, Manuel Cordova, David Lyndon Emsley, Gabriele Stevanato, Yu Rao, Georges Guévork Jean-Jacques Menzildjian, Moreno Lelli

The development of magic-angle spinning dynamic nuclear polarization (MAS DNP) has allowed atomic-level characterization of materials for which conventional solid-state NMR is impractical due to the lack of sensitivity. The rapid progress of MAS DNP has be ...

2020

Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light

Ulf Anders Hagfeldt, Yasemin Saygili, Hui-Seon Kim, Bowen Yang, Jiajia Suo

In this study, a new mechanism for doping of spiro-MeOTAD by Zn(TFSI)(2) is revealed, which is completely different from the mechanism induced by LiTFSI. The oxidation of spiro-MeOTAD is facilitated by complexation between the zinc cation and tert-butylpyr ...

AMER CHEMICAL SOC2020

Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

Jacques-Edouard Moser, Marius Wehrle, Jiri Vanicek, Tomas Zimmermann, Julien Roulet, Antonio Prlj, Tomislav Begusic, Seonghoon Choi, Zhan Tong Zhang, George Cameron Fish

Azulene is a prototypical molecule with ananomalousfluorescence from the second excited electronic state,thus violating Kasha’s rule, and with an emission spectrum thatcannot be understood within the Condon approximation. To betterunderstand the photophysi ...

2020

Energy relaxation pathways between light-matter states revealed by coherent two-dimensional spectroscopy

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Coupling matter excitations to electromagnetic modes inside nano-scale optical resonators leads to the formation of hybrid light-matter states, so-called polaritons, allowing the controlled manipulation of material properties. Here, we investigate the phot ...

NATURE RESEARCH2020

Cryogenic Ion Spectroscopy for Identification of Monosaccharide Anomers

Thomas Rizzo, Valeriu Scutelnic

We combine conformer-selective, cryogenic infrared spectroscopy, quantum mechanical computations, and 18O substitution at the reducing end to determine the structural preferences of protonated glucosamine in the gas phase. Cryogenic infrared-infrared (IR-I ...

2019