A new 1D NMR experiment cited as 'Quick G-SERF', which re-introduces selective proton-proton scalar interactions in a pure shift spectrum during real time data acquisition, is reported. The method provides information on multiple proton-proton couplings from a single experiment, analogous to the 2D G-SERF technique, while significantly shortening the experimental time by 1-2 orders of magnitude due to reduced dimension and enhanced sensitivity.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1039/c4cc06772j | DOI Listing |
J Phys Chem A
December 2024
Departamento de Química Física y Química Inorgánica, Facultad de Ciencias─I.U. CINQUIMA, Paseo de Belén, 7, 47011 Valladolid, Spain.
The conformational space of 3-chloropropionic acid has been studied under the isolated conditions of a supersonic expansion using Stark-modulated free-jet absorption millimeter-wave and centimeter-wave chirped-pulse Fourier transform microwave spectroscopy techniques. The rotational spectra originating from the three most stable conformers including Cl and Cl isotopologues were observed in both experiments using helium expansion while a partial conformational relaxation involving skeletal rearrangements takes place in an argon expansion. The rotational parameters, geometries, and energy order were determined from the experiment, allowing a comparison with quantum chemical predictions.
View Article and Find Full Text PDFJ Phys Condens Matter
December 2024
Institut fuer Wissenschaftliches Rechenen, Technische Universitaet Dresden, 01062 Dresden, Dresden, 01062, GERMANY.
The coarsening dynamics at late times in phase-separating systems lead to universally hyperuniform patterns. This is well known for scalar field theories, such as the Cahn-Hilliard equation, but has also been shown for dry scalar active field theories. We demonstrate the role of hydrodynamic interactions in influencing hyperuniformity in a wet active system described by active model H.
View Article and Find Full Text PDFPhys Rev E
November 2024
Department of Fibre and Polymer Technology, KTH Royal Institute of Technology, SE10044 Stockholm, Sweden and Wallenberg Wood Science Center, KTH Royal Institute of Technology, SE10044 Stockholm, Sweden.
Motivated by the limitations of conventional coarse-grained molecular dynamics for simulation of large systems of nanoparticles and the challenges in efficiently representing general pair potentials for rigid bodies, we present a method for approximating general rigid body pair potentials based on a specialized type of deep neural network that maintains essential properties, such as conservation of energy and invariance to the chosen origins of the particles. The network uses a specialized geometric abstraction layer to convert the relative coordinates of the rigid bodies to input more suitable to a conventional artificial neural network, which is trained together with the specialized layer. This results in geometric representations of the particles optimized for the specific potential.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Van Swinderen Institute for Particle Physics and Gravity, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
In this work, the molecular enhancement factors of the P,T-odd interactions involving the electron electric dipole moment (Wd) and the scalar-pseudoscalar nucleon-electron couplings (Ws) are computed for the ground state of the bimetallic molecules YbCu, YbAg, and YbAu. These systems offer a promising avenue for creating cold molecules by associating laser-cooled atoms. The relativistic coupled-cluster approach is used in the calculations, and a thorough uncertainty analysis is performed to give accurate and reliable uncertainties to the obtained values.
View Article and Find Full Text PDFInorg Chem
December 2024
Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
The high-temperature (∼180 °C) reaction between free-base -triarylcorroles and Re(CO), followed by exposure to PCl and thiols (or elemental sulfur), affords rhenium-sulfido (ReS) corroles in 67-76% yields. The use of shorter reaction times, lower temperatures (∼130 °C), and a dithiol (e.g.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!